Land-use regression panel models of NO2 concentrations in Seoul, Korea

NASA Astrophysics Data System (ADS)

Kim, Youngkook; Guldmann, Jean-Michel

2015-04-01

Transportation and land-use activities are major air pollution contributors. Since their shares of emissions vary across space and time, so do air pollution concentrations. Despite these variations, panel data have rarely been used in land-use regression (LUR) modeling of air pollution. In addition, the complex interactions between traffic flows, land uses, and meteorological variables, have not been satisfactorily investigated in LUR models. The purpose of this research is to develop and estimate nitrogen dioxide (NO2) panel models based on the LUR framework with data for Seoul, Korea, accounting for the impacts of these variables, and their interactions with spatial and temporal dummy variables. The panel data vary over several scales: daily (24 h), seasonally (4), and spatially (34 intra-urban measurement locations). To enhance model explanatory power, wind direction and distance decay effects are accounted for. The results show that vehicle-kilometers-traveled (VKT) and solar radiation have statistically strong positive and negative impacts on NO2 concentrations across the four seasonal models. In addition, there are significant interactions with the dummy variables, pointing to VKT and solar radiation effects on NO2 concentrations that vary with time and intra-urban location. The results also show that residential, commercial, and industrial land uses, and wind speed, temperature, and humidity, all impact NO2 concentrations. The R2 vary between 0.95 and 0.98.

Metal-Polycyclic Aromatic Hydrocarbon Mixture Toxicity in Hyalella azteca. 1. Response Surfaces and Isoboles To Measure Non-additive Mixture Toxicity and Ecological Risk.

PubMed

Gauthier, Patrick T; Norwood, Warren P; Prepas, Ellie E; Pyle, Greg G

2015-10-06

Mixtures of metals and polycyclic aromatic hydrocarbons (PAHs) occur ubiquitously in aquatic environments, yet relatively little is known regarding their potential to produce non-additive toxicity (i.e., antagonism or potentiation). A review of the lethality of metal-PAH mixtures in aquatic biota revealed that more-than-additive lethality is as common as strictly additive effects. Approaches to ecological risk assessment do not consider non-additive toxicity of metal-PAH mixtures. Forty-eight-hour water-only binary mixture toxicity experiments were conducted to determine the additive toxic nature of mixtures of Cu, Cd, V, or Ni with phenanthrene (PHE) or phenanthrenequinone (PHQ) using the aquatic amphipod Hyalella azteca. In cases where more-than-additive toxicity was observed, we calculated the possible mortality rates at Canada's environmental water quality guideline concentrations. We used a three-dimensional response surface isobole model-based approach to compare the observed co-toxicity in juvenile amphipods to predicted outcomes based on concentration addition or effects addition mixtures models. More-than-additive lethality was observed for all Cu-PHE, Cu-PHQ, and several Cd-PHE, Cd-PHQ, and Ni-PHE mixtures. Our analysis predicts Cu-PHE, Cu-PHQ, Cd-PHE, and Cd-PHQ mixtures at the Canadian Water Quality Guideline concentrations would produce 7.5%, 3.7%, 4.4% and 1.4% mortality, respectively.

Microbial modeling of thermal resistance of Alicyclobacillus acidoterrestris CRA7152 spores in concentrated orange juice with nisin addition

PubMed Central

Peña, Wilmer Edgard Luera; de Massaguer, Pilar Rodriguez; Teixeira, Luciano Quintão

2009-01-01

The nisin effect on thermal death of Alicyclobacillus acidoterrestris CRA 7152 spores in concentrated orange juice (64°Brix) was studied. Concentrations of 0, 50, 75 and 100 IU of nisin/ml juice, at temperatures of 92, 95, 98 and 102°C were evaluated. The quadratic polynomial model was used to analyze the effects of the factors and their interaction. Verification of surviving spores was carried out through plating in K medium (pH 3.7). The results showed that the D values without nisin addition were 25.5, 12.9, 6.1 and 2.3 min for 92, 95, 98 and 102°C respectively. With addition of nisin into the juice there was a drop of heat resistance as the concentration was increased at a same temperature. With 30, 50, 75, 100 and 150 IU/ml at 95°C, the D values were 12.34, 11.38, 10.49, 9.49 and 9.42 min respectively, showing that a decrease in the D value up to 27% can be obtained. The second order polynomial model established with r2 = 0.995 showed that the microorganism resistance was affected by the action of temperature followed by the nisin concentration. Nisin therefore is an alternative for reducing the rigor of the A. acidoterrestris CRA 7152 thermal treatment. PMID:24031405

Mixture toxicity in the marine environment: Model development and evidence for synergism at environmental concentrations.

PubMed

Deruytter, David; Baert, Jan M; Nevejan, Nancy; De Schamphelaere, Karel A C; Janssen, Colin R

2017-12-01

Little is known about the effect of metal mixtures on marine organisms, especially after exposure to environmentally realistic concentrations. This information is, however, required to evaluate the need to include mixtures in future environmental risk assessment procedures. We assessed the effect of copper (Cu)-Nickel (Ni) binary mixtures on Mytilus edulis larval development using a full factorial design that included environmentally relevant metal concentrations and ratios. The reproducibility of the results was assessed by repeating this experiment 5 times. The observed mixture effects were compared with the effects predicted with the concentration addition model. Deviations from the concentration addition model were estimated using a Markov chain Monte-Carlo algorithm. This enabled the accurate estimation of the deviations and their uncertainty. The results demonstrated reproducibly that the type of interaction-synergism or antagonism-mainly depended on the Ni concentration. Antagonism was observed at high Ni concentrations, whereas synergism occurred at Ni concentrations as low as 4.9 μg Ni/L. This low (and realistic) Ni concentration was 1% of the median effective concentration (EC50) of Ni or 57% of the Ni predicted-no-effect concentration (PNEC) in the European Union environmental risk assessment. It is concluded that results from mixture studies should not be extrapolated to concentrations or ratios other than those investigated and that significant mixture interactions can occur at environmentally realistic concentrations. This should be accounted for in (marine) environmental risk assessment of metals. Environ Toxicol Chem 2017;36:3471-3479. © 2017 SETAC. © 2017 SETAC.

Long short-term memory neural network for air pollutant concentration predictions: Method development and evaluation.

PubMed

Li, Xiang; Peng, Ling; Yao, Xiaojing; Cui, Shaolong; Hu, Yuan; You, Chengzeng; Chi, Tianhe

2017-12-01

Air pollutant concentration forecasting is an effective method of protecting public health by providing an early warning against harmful air pollutants. However, existing methods of air pollutant concentration prediction fail to effectively model long-term dependencies, and most neglect spatial correlations. In this paper, a novel long short-term memory neural network extended (LSTME) model that inherently considers spatiotemporal correlations is proposed for air pollutant concentration prediction. Long short-term memory (LSTM) layers were used to automatically extract inherent useful features from historical air pollutant data, and auxiliary data, including meteorological data and time stamp data, were merged into the proposed model to enhance the performance. Hourly PM 2.5 (particulate matter with an aerodynamic diameter less than or equal to 2.5 μm) concentration data collected at 12 air quality monitoring stations in Beijing City from Jan/01/2014 to May/28/2016 were used to validate the effectiveness of the proposed LSTME model. Experiments were performed using the spatiotemporal deep learning (STDL) model, the time delay neural network (TDNN) model, the autoregressive moving average (ARMA) model, the support vector regression (SVR) model, and the traditional LSTM NN model, and a comparison of the results demonstrated that the LSTME model is superior to the other statistics-based models. Additionally, the use of auxiliary data improved model performance. For the one-hour prediction tasks, the proposed model performed well and exhibited a mean absolute percentage error (MAPE) of 11.93%. In addition, we conducted multiscale predictions over different time spans and achieved satisfactory performance, even for 13-24 h prediction tasks (MAPE = 31.47%). Copyright © 2017 Elsevier Ltd. All rights reserved.

A reaction-diffusion model of cytosolic hydrogen peroxide.

PubMed

Lim, Joseph B; Langford, Troy F; Huang, Beijing K; Deen, William M; Sikes, Hadley D

2016-01-01

As a signaling molecule in mammalian cells, hydrogen peroxide (H2O2) determines the thiol/disulfide oxidation state of several key proteins in the cytosol. Localization is a key concept in redox signaling; the concentrations of signaling molecules within the cell are expected to vary in time and in space in manner that is essential for function. However, as a simplification, all theoretical studies of intracellular hydrogen peroxide and many experimental studies to date have treated the cytosol as a well-mixed compartment. In this work, we incorporate our previously reported reduced kinetic model of the network of reactions that metabolize hydrogen peroxide in the cytosol into a model that explicitly treats diffusion along with reaction. We modeled a bolus addition experiment, solved the model analytically, and used the resulting equations to quantify the spatiotemporal variations in intracellular H2O2 that result from this kind of perturbation to the extracellular H2O2 concentration. We predict that micromolar bolus additions of H2O2 to suspensions of HeLa cells (0.8 × 10(9)cells/l) result in increases in the intracellular concentration that are localized near the membrane. These findings challenge the assumption that intracellular concentrations of H2O2 are increased uniformly throughout the cell during bolus addition experiments and provide a theoretical basis for differing phenotypic responses of cells to intracellular versus extracellular perturbations to H2O2 levels. Copyright © 2015 Elsevier Inc. All rights reserved.

Modeling mixtures of thyroid gland function disruptors in a vertebrate alternative model, the zebrafish eleutheroembryo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thienpont, Benedicte; Barata, Carlos; Raldúa, Demetrio, E-mail: drpqam@cid.csic.es

2013-06-01

Maternal thyroxine (T4) plays an essential role in fetal brain development, and even mild and transitory deficits in free-T4 in pregnant women can produce irreversible neurological effects in their offspring. Women of childbearing age are daily exposed to mixtures of chemicals disrupting the thyroid gland function (TGFDs) through the diet, drinking water, air and pharmaceuticals, which has raised the highest concern for the potential additive or synergic effects on the development of mild hypothyroxinemia during early pregnancy. Recently we demonstrated that zebrafish eleutheroembryos provide a suitable alternative model for screening chemicals impairing the thyroid hormone synthesis. The present study usedmore » the intrafollicular T4-content (IT4C) of zebrafish eleutheroembryos as integrative endpoint for testing the hypotheses that the effect of mixtures of TGFDs with a similar mode of action [inhibition of thyroid peroxidase (TPO)] was well predicted by a concentration addition concept (CA) model, whereas the response addition concept (RA) model predicted better the effect of dissimilarly acting binary mixtures of TGFDs [TPO-inhibitors and sodium-iodide symporter (NIS)-inhibitors]. However, CA model provided better prediction of joint effects than RA in five out of the six tested mixtures. The exception being the mixture MMI (TPO-inhibitor)-KClO{sub 4} (NIS-inhibitor) dosed at a fixed ratio of EC{sub 10} that provided similar CA and RA predictions and hence it was difficult to get any conclusive result. There results support the phenomenological similarity criterion stating that the concept of concentration addition could be extended to mixture constituents having common apical endpoints or common adverse outcomes. - Highlights: • Potential synergic or additive effect of mixtures of chemicals on thyroid function. • Zebrafish as alternative model for testing the effect of mixtures of goitrogens. • Concentration addition seems to predict better the effect of mixtures of goitrogens.« less

Simulation of hydrodynamics, temperature, and dissolved oxygen in Beaver Lake, Arkansas, 1994-1995

USGS Publications Warehouse

Haggard, Brian; Green, W. Reed

2002-01-01

The tailwaters of Beaver Lake and other White River reservoirs support a cold-water trout fishery of significant economic yield in northwestern Arkansas. The Arkansas Game and Fish Commission has requested an increase in existing minimum flows through the Beaver Lake dam to increase the amount of fishable waters downstream. Information is needed to assess the impact of additional minimum flows on temperature and dissolved-oxygen qualities of reservoir water above the dam and the release water. A two-dimensional, laterally averaged hydrodynamic, thermal and dissolved-oxygen model was developed and calibrated for Beaver Lake, Arkansas. The model simulates surface-water elevation, currents, heat transport and dissolved-oxygen dynamics. The model was developed to assess the impacts of proposed increases in minimum flows from 1.76 cubic meters per second (the existing minimum flow) to 3.85 cubic meters per second (the additional minimum flow). Simulations included assessing (1) the impact of additional minimum flows on tailwater temperature and dissolved-oxygen quality and (2) increasing initial water-surface elevation 0.5 meter and assessing the impact of additional minimum flow on tailwater temperatures and dissolved-oxygen concentrations. The additional minimum flow simulation (without increasing initial pool elevation) appeared to increase the water temperature (<0.9 degrees Celsius) and decrease dissolved oxygen concentration (<2.2 milligrams per liter) in the outflow discharge. Conversely, the additional minimum flow plus initial increase in pool elevation (0.5 meter) simulation appeared to decrease outflow water temperature (0.5 degrees Celsius) and increase dissolved oxygen concentration (<1.2 milligrams per liter) through time. However, results from both minimum flow scenarios for both water temperature and dissolved oxygen concentration were within the boundaries or similar to the error between measured and simulated water column profile values.

Cumulative toxicity of neonicotinoid insecticide mixtures to Chironomus dilutus under acute exposure scenarios.

PubMed

Maloney, Erin M; Morrissey, Christy A; Headley, John V; Peru, Kerry M; Liber, Karsten

2017-11-01

Extensive agricultural use of neonicotinoid insecticide products has resulted in the presence of neonicotinoid mixtures in surface waters worldwide. Although many aquatic insect species are known to be sensitive to neonicotinoids, the impact of neonicotinoid mixtures is poorly understood. In the present study, the cumulative toxicities of binary and ternary mixtures of select neonicotinoids (imidacloprid, clothianidin, and thiamethoxam) were characterized under acute (96-h) exposure scenarios using the larval midge Chironomus dilutus as a representative aquatic insect species. Using the MIXTOX approach, predictive parametric models were fitted and statistically compared with observed toxicity in subsequent mixture tests. Single-compound toxicity tests yielded median lethal concentration (LC50) values of 4.63, 5.93, and 55.34 μg/L for imidacloprid, clothianidin, and thiamethoxam, respectively. Because of the similar modes of action of neonicotinoids, concentration-additive cumulative mixture toxicity was the predicted model. However, we found that imidacloprid-clothianidin mixtures demonstrated response-additive dose-level-dependent synergism, clothianidin-thiamethoxam mixtures demonstrated concentration-additive synergism, and imidacloprid-thiamethoxam mixtures demonstrated response-additive dose-ratio-dependent synergism, with toxicity shifting from antagonism to synergism as the relative concentration of thiamethoxam increased. Imidacloprid-clothianidin-thiamethoxam ternary mixtures demonstrated response-additive synergism. These results indicate that, under acute exposure scenarios, the toxicity of neonicotinoid mixtures to C. dilutus cannot be predicted using the common assumption of additive joint activity. Indeed, the overarching trend of synergistic deviation emphasizes the need for further research into the ecotoxicological effects of neonicotinoid insecticide mixtures in field settings, the development of better toxicity models for neonicotinoid mixture exposures, and the consideration of mixture effects when setting water quality guidelines for this class of pesticides. Environ Toxicol Chem 2017;36:3091-3101. © 2017 SETAC. © 2017 SETAC.

Atmospheric dispersion of radon around uranium mill tailings of the former Pridneprovsky Chemical Plant in Ukraine.

PubMed

Kovalets, Ivan V; Asker, Christian; Khalchenkov, Alexander V; Persson, Christer; Lavrova, Tatyana V

2017-06-01

Simulations of atmospheric dispersion of radon around the uranium mill tailings of the former Pridneprovsky Chemical Plant (PChP) in Ukraine were carried out with the aid of two atmospheric dispersion models: the Airviro Grid Model and the CALMET/CALPUFF model chain. The available measurement data of radon emission rates taken in the territories and the close vicinity of tailings were used in simulations. The results of simulations were compared to the yearly averaged measurements of concentration data. Both models were able to reasonably reproduce average radon concentration at the Sukhachivske site using averaged measured emission rates as input together with the measured meteorological data. At the same time, both models significantly underestimated concentrations as compared to measurements collected at the PChP industrial site. According to the results of both dispersion models, it was shown that only addition of significant radon emission rate from the whole territory of PChP in addition to emission rates from the tailings could explain the observed concentration measurements. With the aid of the uncertainty analysis, the radon emission rate from the whole territory of PChP was estimated to be between 1.5 and 3.5 Bq·m -2 s -1 . Copyright © 2017 Elsevier Ltd. All rights reserved.

Metal accumulation in the earthworm Lumbricus rubellus. Model predictions compared to field data

USGS Publications Warehouse

Veltman, K.; Huijbregts, M.A.J.; Vijver, M.G.; Peijnenburg, W.J.G.M.; Hobbelen, P.H.F.; Koolhaas, J.E.; van Gestel, C.A.M.; van Vliet, P.C.J.; Jan, Hendriks A.

2007-01-01

The mechanistic bioaccumulation model OMEGA (Optimal Modeling for Ecotoxicological Applications) is used to estimate accumulation of zinc (Zn), copper (Cu), cadmium (Cd) and lead (Pb) in the earthworm Lumbricus rubellus. Our validation to field accumulation data shows that the model accurately predicts internal cadmium concentrations. In addition, our results show that internal metal concentrations in the earthworm are less than linearly (slope < 1) related to the total concentration in soil, while risk assessment procedures often assume the biota-soil accumulation factor (BSAF) to be constant. Although predicted internal concentrations of all metals are generally within a factor 5 compared to field data, incorporation of regulation in the model is necessary to improve predictability of the essential metals such as zinc and copper. ?? 2006 Elsevier Ltd. All rights reserved.

An international model validation exercise on radionuclide transfer and doses to freshwater biota.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yankovich, T. L.; Vives i Batlle, J.; Vives-Lynch, S.

2010-06-09

Under the International Atomic Energy Agency (IAEA)'s EMRAS (Environmental Modelling for Radiation Safety) program, activity concentrations of {sup 60}Co, {sup 90}Sr, {sup 137}Cs and {sup 3}H in Perch Lake at Atomic Energy of Canada Limited's Chalk River Laboratories site were predicted, in freshwater primary producers, invertebrates, fishes, herpetofauna and mammals using eleven modelling approaches. Comparison of predicted radionuclide concentrations in the different species types with measured values highlighted a number of areas where additional work and understanding is required to improve the predictions of radionuclide transfer. For some species, the differences could be explained by ecological factors such as trophicmore » level or the influence of stable analogues. Model predictions were relatively poor for mammalian species and herpetofauna compared with measured values, partly due to a lack of relevant data. In addition, concentration ratios are sometimes under-predicted when derived from experiments performed under controlled laboratory conditions representative of conditions in other water bodies.« less

Effects of heat, pH, antioxidant, agitation and light on betacyanin stability using red-fleshed dragon fruit (Hylocereus polyrhizus) juice and concentrate as models.

PubMed

Wong, Yen-Ming; Siow, Lee-Fong

2015-05-01

Red-fleshed dragon fruit (Hylocereus polyrhizus) is rich in antioxidants. The aim of this study was to determine the effects of heat pasteurization, pH adjustment, ascorbic acid addition as well as storage under agitation and light or dark condition on betacyanin content in red-fleshed dragon fruit (Hylocereus polyrhizus) juice and concentrate. The concentrate was produced by concentrating clarified red-fleshed dragon fruit juice in a rotary evaporator at 40 °C. UV-Visible spectrophotometer was used for analyzing betacyanin content. Addition of 0.25 % ascorbic acid, pH 4.0, and pasteurization at 65 °C for 30 min were selected as the best processing conditions to retain betacyanin content in red-fleshed dragon fruit juice. Storage at the agitation speed of 220 rpm showed that the concentrated samples had higher betacyanin stability compared to juice, while both juice and concentrate had almost similar betacyanin stability when tested for storage in the presence of light. In summary, ascorbic acid stabilized betacyanin in both juice and concentrate at agitated or non-agitated conditions. In contrast, light degraded betacyanin in both juice and concentrate models.

The fate of haloacetic acids and trihalomethanes in an aquifer storage and recovery program, Las Vegas, Nevada

USGS Publications Warehouse

Thomas, J.M.; McKay, W.A.; Colec, E.; Landmeyer, J.E.; Bradley, P.M.

2000-01-01

The fate of disinfection byproducts during aquifer storage and recovery (ASR) is evaluated for aquifers in Southern Nevada. Rapid declines of haloacetic acid (HAA) concentrations during ASR, with associated little change in Cl concentration, indicate that HAAs decline primarily by in situ microbial oxidation. Dilution is only a minor contributor to HAA concentration declines during ASR. Trihalomethane (THM) concentrations generally increased during storage of artificial recharge (AR) water and then declined during recovery. The decline of THM concentrations during recovery was primarily from dilution of current season AR water with residual AR water remaining in the aquifer from previous ASR seasons and native ground water. In more recent ASR seasons, for wells with the longest history of ASR, brominated THMs declined during storage and recovery by processes in addition to dilution. These conclusions about THMs are indicated by THM/Cl values and supported by a comparison of measured and model predicted THM concentrations. Geochemical mixing models were constructed using major-ion chemistry of the three end-member waters to calculate predicted THM concentrations. The decline in brominated THM concentrations in addition to that from dilution may result from biotransformation processes.

Tenax extraction as a simple approach to improve environmental risk assessments.

PubMed

Harwood, Amanda D; Nutile, Samuel A; Landrum, Peter F; Lydy, Michael J

2015-07-01

It is well documented that using exhaustive chemical extractions is not an effective means of assessing exposure of hydrophobic organic compounds in sediments and that bioavailability-based techniques are an improvement over traditional methods. One technique that has shown special promise as a method for assessing the bioavailability of hydrophobic organic compounds in sediment is the use of Tenax-extractable concentrations. A 6-h or 24-h single-point Tenax-extractable concentration correlates to both bioaccumulation and toxicity. This method has demonstrated effectiveness for several hydrophobic organic compounds in various organisms under both field and laboratory conditions. In addition, a Tenax bioaccumulation model was developed for multiple compounds relating 24-h Tenax-extractable concentrations to oligochaete tissue concentrations exposed in both the laboratory and field. This model has demonstrated predictive capacity for additional compounds and species. Use of Tenax-extractable concentrations to estimate exposure is rapid, simple, straightforward, and relatively inexpensive, as well as accurate. Therefore, this method would be an invaluable tool if implemented in risk assessments. © 2015 SETAC.

Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

PubMed

Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

2018-01-01

The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

Atomistic modeling and simulation of the role of Be and Bi in Al diffusion in U-Mo fuel

NASA Astrophysics Data System (ADS)

Hofman, G. L.; Bozzolo, G.; Mosca, H. O.; Yacout, A. M.

2011-07-01

Within the RERTR program, previous experimental and modeling studies identified Si as the alloying addition to the Al cladding responsible for inhibiting Al interdiffusion in the UMo fuel. However, difficulties with reprocessing have rendered this choice inappropriate, leading to the need to study alternative elements. In this work, we discuss the results of an atomistic modeling effort which allows for the systematic study of several possible alloying additions. Based on the behavior observed in the phase diagrams, beryllium or bismuth additions suggest themselves as possible options to replace Si. The results of temperature-dependent simulations using the Bozzolo-Ferrante-Smith (BFS) method for the energetics for varying concentrations of either element are shown, indicating that Be could have a substantial effect in stopping Al interdiffusion, while Bi does not. Details of the calculations and the dependence of the role of each alloying addition as a function of temperature and concentration (of beryllium or bismuth in Al) are shown.

Characterization of metal additive manufacturing surfaces using synchrotron X-ray CT and micromechanical modeling

NASA Astrophysics Data System (ADS)

Kantzos, C. A.; Cunningham, R. W.; Tari, V.; Rollett, A. D.

2018-05-01

Characterizing complex surface topologies is necessary to understand stress concentrations created by rough surfaces, particularly those made via laser power-bed additive manufacturing (AM). Synchrotron-based X-ray microtomography (μ XCT) of AM surfaces was shown to provide high resolution detail of surface features and near-surface porosity. Using the CT reconstructions to instantiate a micromechanical model indicated that surface notches and near-surface porosity both act as stress concentrators, while adhered powder carried little to no load. Differences in powder size distribution had no direct effect on the relevant surface features, nor on stress concentrations. Conventional measurements of surface roughness, which are highly influenced by adhered powder, are therefore unlikely to contain the information relevant to damage accumulation and crack initiation.

Characterization of metal additive manufacturing surfaces using synchrotron X-ray CT and micromechanical modeling

NASA Astrophysics Data System (ADS)

Kantzos, C. A.; Cunningham, R. W.; Tari, V.; Rollett, A. D.

2017-12-01

Characterizing complex surface topologies is necessary to understand stress concentrations created by rough surfaces, particularly those made via laser power-bed additive manufacturing (AM). Synchrotron-based X-ray microtomography (μ XCT ) of AM surfaces was shown to provide high resolution detail of surface features and near-surface porosity. Using the CT reconstructions to instantiate a micromechanical model indicated that surface notches and near-surface porosity both act as stress concentrators, while adhered powder carried little to no load. Differences in powder size distribution had no direct effect on the relevant surface features, nor on stress concentrations. Conventional measurements of surface roughness, which are highly influenced by adhered powder, are therefore unlikely to contain the information relevant to damage accumulation and crack initiation.

Modelling of in-stream nitrogen and phosphorus concentrations using different sampling strategies for calibration data

NASA Astrophysics Data System (ADS)

Jomaa, Seifeddine; Jiang, Sanyuan; Yang, Xiaoqiang; Rode, Michael

2016-04-01

It is known that a good evaluation and prediction of surface water pollution is mainly limited by the monitoring strategy and the capability of the hydrological water quality model to reproduce the internal processes. To this end, a compromise sampling frequency, which can reflect the dynamical behaviour of leached nutrient fluxes responding to changes in land use, agriculture practices and point sources, and appropriate process-based water quality model are required. The objective of this study was to test the identification of hydrological water quality model parameters (nitrogen and phosphorus) under two different monitoring strategies: (1) regular grab-sampling approach and (2) regular grab-sampling with additional monitoring during the hydrological events using automatic samplers. First, the semi-distributed hydrological water quality HYPE (Hydrological Predictions for the Environment) model was successfully calibrated (1994-1998) for discharge (NSE = 0.86), nitrate-N (lowest NSE for nitrate-N load = 0.69), particulate phosphorus and soluble phosphorus in the Selke catchment (463 km2, central Germany) for the period 1994-1998 using regular grab-sampling approach (biweekly to monthly for nitrogen and phosphorus concentrations). Second, the model was successfully validated during the period 1999-2010 for discharge, nitrate-N, particulate-phosphorus and soluble-phosphorus (lowest NSE for soluble phosphorus load = 0.54). Results, showed that when additional sampling during the events with random grab-sampling approach was used (period 2011-2013), the hydrological model could reproduce only the nitrate-N and soluble phosphorus concentrations reasonably well. However, when additional sampling during the hydrological events was considered, the HYPE model could not represent the measured particulate phosphorus. This reflects the importance of suspended sediment during the hydrological events increasing the concentrations of particulate phosphorus. The HYPE model could reproduce the total phosphorus during the period 2011-2013 only when the sediment transport-related model parameters was re-identified again considering the automatic sampling during the high-flow conditions.

Feed additives decrease survival of delta coronavirus in nursery pig diets.

PubMed

Cottingim, Katie M; Verma, Harsha; Urriola, Pedro E; Sampedro, Fernando; Shurson, Gerald C; Goyal, Sagar M

2017-01-01

Feed contaminated with feces from infected pigs is believed to be a potential route of transmission of porcine delta coronavirus (PDCoV). The objective of this study was to determine if the addition of commercial feed additives (e.i., acids, salt and sugar) to swine feed can be an effective strategy to inactive PDCoV. Six commercial feed acids (UltraAcid P, Activate DA, KEMGEST, Acid Booster, Luprosil, and Amasil), salt, and sugar were evaluated. The acids were added at the recommended concentrations to 5 g aliquots of complete feed, which were also inoculated with 1 mL of PDCoV and incubated for 0, 7, 14, 21, 28, and 35 days. In another experiment, double the recommended concentrations of these additives were also added to the feed samples and incubated for 0, 1, 3, 7, and 10 days. All samples were stored at room temperature (~25 °C) followed by removal of aliquots at 0, 7, 14, 21, 28, and 35 days. Any surviving virus was eluted in a buffer solution and then titrated in swine testicular cells. Feed samples without any additive were used as controls. Both Weibull and log-linear kinetic models were used to analyze virus survival curves. The presence of a tail in the virus inactivation curves indicated deviations from the linear behavior and hence, the Weibull model was chosen for characterizing the inactivation responses due to the better fit. At recommended concentrations, delta values (days to decrease virus concentration by 1 log) ranged from 0.62-1.72 days, but there were no differences on virus survival among feed samples with or without additives at the manufacturers recommended concentrations. Doubling the concentration of the additives reduced the delta value to ≤ 0.28 days ( P  < 0.05) for all the additives except for Amasil (delta values of 0.86 vs. 4.95 days). Feed additives that contained phosphoric acid, citric acid, or fumaric acid were the most effective in reducing virus survival, although none of the additives completely inactivated the virus by 10- days post-inoculation. Commercial feed additives (acidifiers and salt) may be utilized as a strategy to decrease risk of PDCoV in feed, specially, commercial feed acidifiers at double the recommended concentrations reduced PDCoV survival in complete feed during storage at room temperature. However, none of these additives completely inactivated the virus.

Nitrate removal in stream ecosystems measured by 15N addition experiments: Total uptake

USGS Publications Warehouse

Hall, R.O.; Tank, J.L.; Sobota, D.J.; Mulholland, P.J.; O'Brien, J. M.; Dodds, W.K.; Webster, J.R.; Valett, H.M.; Poole, G.C.; Peterson, B.J.; Meyer, J.L.; McDowell, W.H.; Johnson, S.L.; Hamilton, S.K.; Grimm, N. B.; Gregory, S.V.; Dahm, Clifford N.; Cooper, L.W.; Ashkenas, L.R.; Thomas, S.M.; Sheibley, R.W.; Potter, J.D.; Niederlehner, B.R.; Johnson, L.T.; Helton, A.M.; Crenshaw, C.M.; Burgin, A.J.; Bernot, M.J.; Beaulieu, J.J.; Arangob, C.P.

2009-01-01

We measured uptake length of 15NO-3 in 72 streams in eight regions across the United States and Puerto Rico to develop quantitative predictive models on controls of NO-3 uptake length. As part of the Lotic Intersite Nitrogen eXperiment II project, we chose nine streams in each region corresponding to natural (reference), suburban-urban, and agricultural land uses. Study streams spanned a range of human land use to maximize variation in NO-3 concentration, geomorphology, and metabolism. We tested a causal model predicting controls on NO-3 uptake length using structural equation modeling. The model included concomitant measurements of ecosystem metabolism, hydraulic parameters, and nitrogen concentration. We compared this structural equation model to multiple regression models which included additional biotic, catchment, and riparian variables. The structural equation model explained 79% of the variation in log uptake length (S Wtot). Uptake length increased with specific discharge (Q/w) and increasing NO-3 concentrations, showing a loss in removal efficiency in streams with high NO-3 concentration. Uptake lengths shortened with increasing gross primary production, suggesting autotrophic assimilation dominated NO-3 removal. The fraction of catchment area as agriculture and suburban-urban land use weakly predicted NO-3 uptake in bivariate regression, and did improve prediction in a set of multiple regression models. Adding land use to the structural equation model showed that land use indirectly affected NO-3 uptake lengths via directly increasing both gross primary production and NO-3 concentration. Gross primary production shortened SWtot, while increasing NO-3 lengthened SWtot resulting in no net effect of land use on NO- 3 removal. ?? 2009.

Fine-scale estimation of carbon monoxide and fine particulate matter concentrations in proximity to a road intersection by using wavelet neural network with genetic algorithm

NASA Astrophysics Data System (ADS)

Wang, Zhanyong; Lu, Feng; He, Hong-di; Lu, Qing-Chang; Wang, Dongsheng; Peng, Zhong-Ren

2015-03-01

At road intersections, vehicles frequently stop with idling engines during the red-light period and speed up rapidly in the green-light period, which generates higher velocity fluctuation and thus higher emission rates. Additionally, the frequent changes of wind direction further add the highly variable dispersion of pollutants at the street scale. It is, therefore, very difficult to estimate the distribution of pollutant concentrations using conventional deterministic causal models. For this reason, a hybrid model combining wavelet neural network and genetic algorithm (GA-WNN) is proposed for predicting 5-min series of carbon monoxide (CO) and fine particulate matter (PM2.5) concentrations in proximity to an intersection. The proposed model is examined based on the measured data under two situations. As the measured pollutant concentrations are found to be dependent on the distance to the intersection, the model is evaluated in three locations respectively, i.e. 110 m, 330 m and 500 m. Due to the different variation of pollutant concentrations on varied time, the model is also evaluated in peak and off-peak traffic time periods separately. Additionally, the proposed model, together with the back-propagation neural network (BPNN), is examined with the measured data in these situations. The proposed model is found to perform better in predictability and precision for both CO and PM2.5 than BPNN does, implying that the hybrid model can be an effective tool to improve the accuracy of estimating pollutants' distribution pattern at intersections. The outputs of these findings demonstrate the potential of the proposed model to be applicable to forecast the distribution pattern of air pollution in real-time in proximity to road intersection.

Systems Studies of DDT Transport

ERIC Educational Resources Information Center

Harrison, H. L.; And Others

1970-01-01

Major consequences of present and additional environmental quantities of DDT pesticide are predictable by mathematical models of transport, accumulation and concentration mechanisms in the Wisconsin regional ecosystem. High solubility and stability produce increased DDT concentrations at high organism trophic levels within world biosphere…

Explanation of non-additive effects in mixtures of similar mode of action chemicals.

PubMed

Kamo, Masashi; Yokomizo, Hiroyuki

2015-09-01

Many models have been developed to predict the combined effect of drugs and chemicals. Most models are classified into two additive models: independent action (IA) and concentration addition (CA). It is generally considered if the modes of action of chemicals are similar then the combined effect obeys CA; however, many empirical studies report nonlinear effects deviating from the predictions by CA. Such deviations are termed synergism and antagonism. Synergism, which leads to a stronger toxicity, requires more careful management, and hence it is important to understand how and which combinations of chemicals lead to synergism. In this paper, three types of chemical reactions are mathematically modeled and the cause of the nonlinear effects among chemicals with similar modes of action was investigated. Our results show that combined effects obey CA only when the modes of action are exactly the same. Contrary to existing knowledge, combined effects are generally nonlinear even if the modes of action of the chemicals are similar. Our results further show that the nonlinear effects vanish out when the chemical concentrations are low, suggesting that the current management procedure of assuming CA is rarely inappropriate because environmental concentrations of chemicals are generally low. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Near-road air pollutant concentrations of CO and PM 2.5: A comparison of MOBILE6.2/CALINE4 and generalized additive models

NASA Astrophysics Data System (ADS)

Zhang, Kai; Batterman, Stuart

2010-05-01

The contribution of vehicular traffic to air pollutant concentrations is often difficult to establish. This paper utilizes both time-series and simulation models to estimate vehicle contributions to pollutant levels near roadways. The time-series model used generalized additive models (GAMs) and fitted pollutant observations to traffic counts and meteorological variables. A one year period (2004) was analyzed on a seasonal basis using hourly measurements of carbon monoxide (CO) and particulate matter less than 2.5 μm in diameter (PM 2.5) monitored near a major highway in Detroit, Michigan, along with hourly traffic counts and local meteorological data. Traffic counts showed statistically significant and approximately linear relationships with CO concentrations in fall, and piecewise linear relationships in spring, summer and winter. The same period was simulated using emission and dispersion models (Motor Vehicle Emissions Factor Model/MOBILE6.2; California Line Source Dispersion Model/CALINE4). CO emissions derived from the GAM were similar, on average, to those estimated by MOBILE6.2. The same analyses for PM 2.5 showed that GAM emission estimates were much higher (by 4-5 times) than the dispersion model results, and that the traffic-PM 2.5 relationship varied seasonally. This analysis suggests that the simulation model performed reasonably well for CO, but it significantly underestimated PM 2.5 concentrations, a likely result of underestimating PM 2.5 emission factors. Comparisons between statistical and simulation models can help identify model deficiencies and improve estimates of vehicle emissions and near-road air quality.

Macroscopic singlet oxygen model incorporating photobleaching as an input parameter

NASA Astrophysics Data System (ADS)

Kim, Michele M.; Finlay, Jarod C.; Zhu, Timothy C.

2015-03-01

A macroscopic singlet oxygen model for photodynamic therapy (PDT) has been used extensively to calculate the reacted singlet oxygen concentration for various photosensitizers. The four photophysical parameters (ξ, σ, β, δ) and threshold singlet oxygen dose ([1O2]r,sh) can be found for various drugs and drug-light intervals using a fitting algorithm. The input parameters for this model include the fluence, photosensitizer concentration, optical properties, and necrosis radius. An additional input variable of photobleaching was implemented in this study to optimize the results. Photobleaching was measured by using the pre-PDT and post-PDT sensitizer concentrations. Using the RIF model of murine fibrosarcoma, mice were treated with a linear source with fluence rates from 12 - 150 mW/cm and total fluences from 24 - 135 J/cm. The two main drugs investigated were benzoporphyrin derivative monoacid ring A (BPD) and 2-[1-hexyloxyethyl]-2-devinyl pyropheophorbide-a (HPPH). Previously published photophysical parameters were fine-tuned and verified using photobleaching as the additional fitting parameter. Furthermore, photobleaching can be used as an indicator of the robustness of the model for the particular mouse experiment by comparing the experimental and model-calculated photobleaching ratio.

Dissolved and labile concentrations of Cd, Cu, Pb, and Zn in the South Fork Coeur d'Alene River, Idaho: Comparisons among chemical equilibrium models and implications for biotic ligand models

USGS Publications Warehouse

Balistrieri, L.S.; Blank, R.G.

2008-01-01

In order to evaluate thermodynamic speciation calculations inherent in biotic ligand models, the speciation of dissolved Cd, Cu, Pb, and Zn in aquatic systems influenced by historical mining activities is examined using equilibrium computer models and the diffusive gradients in thin films (DGT) technique. Several metal/organic-matter complexation models, including WHAM VI, NICA-Donnan, and Stockholm Humic model (SHM), are used in combination with inorganic speciation models to calculate the thermodynamic speciation of dissolved metals and concentrations of metal associated with biotic ligands (e.g., fish gills). Maximum dynamic metal concentrations, determined from total dissolved metal concentrations and thermodynamic speciation calculations, are compared with labile metal concentrations measured by DGT to assess which metal/organic-matter complexation model best describes metal speciation and, thereby, biotic ligand speciation, in the studied systems. Results indicate that the choice of model that defines metal/organic-matter interactions does not affect calculated concentrations of Cd and Zn associated with biotic ligands for geochemical conditions in the study area, whereas concentrations of Cu and Pb associated with biotic ligands depend on whether the speciation calculations use WHAM VI, NICA-Donnan, or SHM. Agreement between labile metal concentrations and dynamic metal concentrations occurs when WHAM VI is used to calculate Cu speciation and SHM is used to calculate Pb speciation. Additional work in systems that contain wide ranges in concentrations of multiple metals should incorporate analytical speciation methods, such as DGT, to constrain the speciation component of biotic ligand models. ?? 2008 Elsevier Ltd.

Antiandrogenic activity of phthalate mixtures: Validity of concentration addition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Oberli-Schrämmli, Aurelia

2012-03-01

Phthalates and bisphenol A have very widespread use leading to significant exposure of humans. They are suspected to interfere with the endocrine system, including the androgen, estrogen and the thyroid hormone system. Here we analyzed the antiandrogenic activity of six binary, and one ternary mixture of phthalates exhibiting complete antiandrogenic dose–response curves, and binary mixtures of phthalates and bisphenol A at equi-effective concentrations of EC{sub 10}, EC{sub 25} and EC{sub 50} in MDA-kb2 cells. Mixture activity followed the concentration addition (CA) model with a tendency to synergism at high and antagonism at low concentrations. Isoboles and the toxic unit approachmore » (TUA) confirmed the additive to synergistic activity of the binary mixtures BBP + DBP, DBP + DEP and DEP + BPA at high concentrations. Both methods indicate a tendency to antagonism for the EC{sub 10} mixtures BBP + DBP, BBP + DEP and DBP + DEP, and the EC{sub 25} mixture of DBP + BPA. A ternary mixture revealed synergism at the EC{sub 50}, and weak antagonistic activity at the EC{sub 25} level by the TUA. A mixture of five phthalates representing a human urine composition and reflecting exposure to corresponding parent compounds showed no antiandrogenic activity. Our study demonstrates that CA is an appropriate concept to account for mixture effects of antiandrogenic phthalates and bisphenol A. The interaction indicates a departure from additivity to antagonism at low concentrations, probably due to interaction with the androgen receptor and/or cofactors. This study emphasizes that a risk assessment of phthalates should account for mixture effects by applying the CA concept. -- Highlights: ► Antiandrogenic activity of mixtures of 2 and 3 phthalates are assessed in MDA-kb2 cells. ► Mixture activities followed the concentration addition model. ► A tendency to synergism at high and antagonism at low levels occurred.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lange, R.; Dickerson, M.A.; Peterson, K.R.

Two numerical models for the calculation of air concentration and ground deposition of airborne effluent releases are compared. The Particle-in-Cell (PIC) model and the Straight-Line Airflow Gaussian model were used for the simulation. Two sites were selected for comparison: the Hudson River Valley, New York, and the area around the Savannah River Plant, South Carolina. Input for the models was synthesized from meteorological data gathered in previous studies by various investigators. It was found that the PIC model more closely simulated the three-dimensional effects of the meteorology and topography. Overall, the Gaussian model calculated higher concentrations under stable conditions withmore » better agreement between the two methods during neutral to unstable conditions. In addition, because of its consideration of exposure from the returning plume after flow reversal, the PIC model calculated air concentrations over larger areas than did the Gaussian model.« less

Global concentration additivity and prediction of mixture toxicities, taking nitrobenzene derivatives as an example.

PubMed

Li, Tong; Liu, Shu-Shen; Qu, Rui; Liu, Hai-Ling

2017-10-01

The toxicity of a mixture depends not only on the mixture concentration level but also on the mixture ratio. For a multiple-component mixture (MCM) system with a definite chemical composition, the mixture toxicity can be predicted only if the global concentration additivity (GCA) is validated. The so-called GCA means that the toxicity of any mixture in the MCM system is the concentration additive, regardless of what its mixture ratio and concentration level. However, many mixture toxicity reports have usually employed one mixture ratio (such as the EC 50 ratio), the equivalent effect concentration ratio (EECR) design, to specify several mixtures. EECR mixtures cannot simulate the concentration diversity and mixture ratio diversity of mixtures in the real environment, and it is impossible to validate the GCA. Therefore, in this paper, the uniform design ray (UD-Ray) was used to select nine mixture ratios (rays) in the mixture system of five nitrobenzene derivatives (NBDs). The representative UD-Ray mixtures can effectively and rationally describe the diversity in the NBD mixture system. The toxicities of the mixtures to Vibrio qinghaiensis sp.-Q67 were determined by the microplate toxicity analysis (MTA). For each UD-Ray mixture, the concentration addition (CA) model was used to validate whether the mixture toxicity is additive. All of the UD-Ray mixtures of five NBDs are global concentration additive. Afterwards, the CA is employed to predict the toxicities of the external mixtures from three EECR mixture rays with the NOEC, EC 30 , and EC 70 ratios. The predictive toxicities are in good agreement with the experimental toxicities, which testifies to the predictability of the mixture toxicity of the NBDs. Copyright © 2017. Published by Elsevier Inc.

Investigation of the exposure to radon and progeny in the thermal spas of Loutraki (Attica-Greece): results from measurements and modelling.

PubMed

Nikolopoulos, Dimitrios; Vogiannis, Efstratios; Petraki, Ermioni; Zisos, Athanasios; Louizi, Anna

2010-01-01

Radon and progeny ((218)Po, (214)Pb, (214)Bi and (214)Po) in thermal spas are well known radioactive pollutants identified for additional radiation burden of patients due to the activity concentration peaks which appear during bath treatment or due to drinking of waters of high radon content. This burden affects additionally the working personnel of the spas. The present paper has focused on the thermal spas of Loutraki (Attica-Greece). The aim was the investigation of the health impact for patients and working personnel due to radon and progeny. Attention has been paid to radon and progeny transient concentration peaks (for bath treatment) and to radon of thermal waters (both for bath treatment and drinking therapy). Designed experiments have been carried out, which included radon and progeny activity concentration measurements in thermal waters and ambient air. Additionally, published models for description of radon and progeny transient concentration peaks were employed. The models were based on physicochemical processes involved and employed non linear first order derivative mass balance differential equations which were solved numerically with the aid of specially developed computer codes. The collected measurements were analysed incorporating these models. Results were checked via non linear statistical tests. Predictions and measurements were found in close agreement. Non linear parameters were estimated. The models were employed for dosimetric estimations of patients and working personnel. The effective doses of patients receiving bath treatment were found low but not negligible. The corresponding doses to patients receiving potable treatment were found high but below the proposed international limits. It was found that the working personnel are exposed to considerable effective doses, however well below the acceptable limits for workers. It was concluded that treatment and working in the Loutraki spas leads to intense variations of radon and progeny and consequently additional health impact both to patients and working personnel.

Improving Riverine Constituent Concentration and Flux Estimation by Accounting for Antecedent Discharge Conditions

NASA Astrophysics Data System (ADS)

Zhang, Q.; Ball, W. P.

2016-12-01

Regression-based approaches are often employed to estimate riverine constituent concentrations and fluxes based on typically sparse concentration observations. One such approach is the WRTDS ("Weighted Regressions on Time, Discharge, and Season") method, which has been shown to provide more accurate estimates than prior approaches. Centered on WRTDS, this work was aimed at developing improved models for constituent concentration and flux estimation by accounting for antecedent discharge conditions. Twelve modified models were developed and tested, each of which contains one additional variable to represent antecedent conditions. High-resolution ( daily) data at nine monitoring sites were used to evaluate the relative merits of the models for estimation of six constituents - chloride (Cl), nitrate-plus-nitrite (NOx), total Kjeldahl nitrogen (TKN), total phosphorus (TP), soluble reactive phosphorus (SRP), and suspended sediment (SS). For each site-constituent combination, 30 concentration subsets were generated from the original data through Monte Carlo sub-sampling and then used to evaluate model performance. For the sub-sampling, three sampling strategies were adopted: (A) 1 random sample each month (12/year), (B) 12 random monthly samples plus additional 8 random samples per year (20/year), and (C) 12 regular (non-storm) and 8 storm samples per year (20/year). The modified models show general improvement over the original model under all three sampling strategies. Major improvements were achieved for NOx by the long-term flow-anomaly model and for Cl by the ADF (average discounted flow) model and the short-term flow-anomaly model. Moderate improvements were achieved for SS, TP, and TKN by the ADF model. By contrast, no such achievement was achieved for SRP by any proposed model. In terms of sampling strategy, performance of all models was generally best using strategy C and worst using strategy A, and especially so for SS, TP, and SRP, confirming the value of routinely collecting storm-flow samples. Overall, this work provides a comprehensive set of statistical evidence for supporting the incorporation of antecedent discharge conditions into WRTDS for constituent concentration and flux estimation, thereby combining the advantages of two recent developments in water quality modeling.

Cross-validation of the osmotic pressure based on Pitzer model with air humidity osmometry at high concentration of ammonium sulfate solutions.

PubMed

Wang, Xiao-Lan; Zhan, Ting-Ting; Zhan, Xian-Cheng; Tan, Xiao-Ying; Qu, Xiao-You; Wang, Xin-Yue; Li, Cheng-Rong

2014-01-01

The osmotic pressure of ammonium sulfate solutions has been measured by the well-established freezing point osmometry in dilute solutions and we recently reported air humidity osmometry in a much wider range of concentration. Air humidity osmometry cross-validated the theoretical calculations of osmotic pressure based on the Pitzer model at high concentrations by two one-sided test (TOST) of equivalence with multiple testing corrections, where no other experimental method could serve as a reference for comparison. Although more strict equivalence criteria were established between the measurements of freezing point osmometry and the calculations based on the Pitzer model at low concentration, air humidity osmometry is the only currently available osmometry applicable to high concentration, serves as an economic addition to standard osmometry.

Viscosity studies of water based magnetite nanofluids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anu, K.; Hemalatha, J.

2016-05-23

Magnetite nanofluids of various concentrations have been synthesized through co-precipitation method. The structural and topographical studies made with the X-Ray Diffractometer and Atomic Force Microscope are presented in this paper. The density and viscosity studies for the ferrofluids of various concentrations have been made at room temperature. The experimental viscosities are compared with theoretical values obtained from Einstein, Batchelor and Wang models. An attempt to modify the Rosensweig model is made and the modified Rosensweig equation is reported. In addition, new empirical correlation is also proposed for predicting viscosity of ferrofluid at various concentrations.

seawaveQ: an R package providing a model and utilities for analyzing trends in chemical concentrations in streams with a seasonal wave (seawave) and adjustment for streamflow (Q) and other ancillary variables

USGS Publications Warehouse

Ryberg, Karen R.; Vecchia, Aldo V.

2013-01-01

The seawaveQ R package fits a parametric regression model (seawaveQ) to pesticide concentration data from streamwater samples to assess variability and trends. The model incorporates the strong seasonality and high degree of censoring common in pesticide data and users can incorporate numerous ancillary variables, such as streamflow anomalies. The model is fitted to pesticide data using maximum likelihood methods for censored data and is robust in terms of pesticide, stream location, and degree of censoring of the concentration data. This R package standardizes this methodology for trend analysis, documents the code, and provides help and tutorial information, as well as providing additional utility functions for plotting pesticide and other chemical concentration data.

Low-molecular-weight model study of peroxide cross-linking of ethylene-propylene-diene rubber using gas chromatography and mass spectrometry II. Addition and combination reactions.

PubMed

Peters, R; van Duin, M; Tonoli, D; Kwakkenbos, G; Mengerink, Y; van Benthem, R A T M; de Koster, C G; Schoenmakers, P J; van der Wal, Sj

2008-08-08

The dicumyl-peroxide-initiated addition and combination reactions of mixtures of alkanes (n-octane, n-decane) and alkenes [5,6-dihydrodicyclopentadiene (DCPDH), 5-ethylidene-2-norbornane (ENBH) and 5-vinylidene-2-norbornane (VNBH)] were studied to mimic the peroxide cross-linking reactions of terpolymerised ethylene, propylene and a diene monomer (EPDM). The reaction products of the mixtures were separated by both gas chromatography (GC) and comprehensive two-dimensional gas chromatography (GCxGC). The separated compounds were identified from their mass spectra and their GC and GCxGC elution pattern. Quantification of the various alkyl/alkyl, alkyl/allyl and allyl/allyl combination products shows that allylic-radicals comprise approximately 60% of the substrate radicals formed. The total concentration of the products formed by combination is found to be independent of the concentration and the type of alkene. The total concentration of the products formed by addition to the alkene increases with increasing concentration of alkene. In addition, the total concentration of the formed addition products depends strongly on the type of the alkene used, viz. VNBH>ENBH approximately DCPDH, which is a consequence of differences in steric hindrance of the unsaturation. The peroxide curing efficiency, defined as the number of moles of cross-linked products formed per mol of peroxide, is 173% using 9% (w/w) 5-vinylidene-2-norbornane (VNBH). This indicates that the addition reaction is recurrent. All these findings are consistent with experimental studies on peroxide curing of EPDM rubber. In addition, the present results provide more-detailed structural information, increasing the understanding of the mechanism of peroxide curing of EPDM. The described approach to use low-molecular-weight model compounds followed by GC-mass spectrometry (MS) and GCxGC-MS analysis is proven to be a very powerful tool to study the cross-linking of EPDM.

Inline Measurement of Particle Concentrations in Multicomponent Suspensions using Ultrasonic Sensor and Least Squares Support Vector Machines.

PubMed

Zhan, Xiaobin; Jiang, Shulan; Yang, Yili; Liang, Jian; Shi, Tielin; Li, Xiwen

2015-09-18

This paper proposes an ultrasonic measurement system based on least squares support vector machines (LS-SVM) for inline measurement of particle concentrations in multicomponent suspensions. Firstly, the ultrasonic signals are analyzed and processed, and the optimal feature subset that contributes to the best model performance is selected based on the importance of features. Secondly, the LS-SVM model is tuned, trained and tested with different feature subsets to obtain the optimal model. In addition, a comparison is made between the partial least square (PLS) model and the LS-SVM model. Finally, the optimal LS-SVM model with the optimal feature subset is applied to inline measurement of particle concentrations in the mixing process. The results show that the proposed method is reliable and accurate for inline measuring the particle concentrations in multicomponent suspensions and the measurement accuracy is sufficiently high for industrial application. Furthermore, the proposed method is applicable to the modeling of the nonlinear system dynamically and provides a feasible way to monitor industrial processes.

Acute and additive toxicity of ten photosystem-II herbicides to seagrass

NASA Astrophysics Data System (ADS)

Wilkinson, Adam D.; Collier, Catherine J.; Flores, Florita; Negri, Andrew P.

2015-11-01

Photosystem II herbicides are transported to inshore marine waters, including those of the Great Barrier Reef, and are usually detected in complex mixtures. These herbicides inhibit photosynthesis, which can deplete energy reserves and reduce growth in seagrass, but the toxicity of some of these herbicides to seagrass is unknown and combined effects of multiple herbicides on seagrass has not been tested. Here we assessed the acute phytotoxicity of 10 PSII herbicides to the seagrass Halophila ovalis over 24 and/or 48 h. Individual herbicides exhibited a broad range of toxicities with inhibition of photosynthetic activity (ΔF/Fm‧) by 50% at concentrations ranging from 3.5 μg l-1 (ametryn) to 132 μg l-1 (fluometuron). We assessed potential additivity using the Concentration Addition model of joint action for binary mixtures of diuron and atrazine as well as complex mixtures of all 10 herbicides. The effects of both mixture types were largely additive, validating the application of additive effects models for calculating the risk posed by multiple PSII herbicides to seagrasses. This study extends seagrass ecotoxicological data to ametryn, metribuzin, bromacil, prometryn and fluometuron and demonstrates that low concentrations of PSII herbicide mixtures have the potential to impact ecologically relevant endpoints in seagrass, including ΔF/Fm‧.

Acute and additive toxicity of ten photosystem-II herbicides to seagrass

PubMed Central

Wilkinson, Adam D.; Collier, Catherine J.; Flores, Florita; Negri, Andrew P.

2015-01-01

Photosystem II herbicides are transported to inshore marine waters, including those of the Great Barrier Reef, and are usually detected in complex mixtures. These herbicides inhibit photosynthesis, which can deplete energy reserves and reduce growth in seagrass, but the toxicity of some of these herbicides to seagrass is unknown and combined effects of multiple herbicides on seagrass has not been tested. Here we assessed the acute phytotoxicity of 10 PSII herbicides to the seagrass Halophila ovalis over 24 and/or 48 h. Individual herbicides exhibited a broad range of toxicities with inhibition of photosynthetic activity (∆F/Fm′) by 50% at concentrations ranging from 3.5 μg l−1 (ametryn) to 132 μg l−1 (fluometuron). We assessed potential additivity using the Concentration Addition model of joint action for binary mixtures of diuron and atrazine as well as complex mixtures of all 10 herbicides. The effects of both mixture types were largely additive, validating the application of additive effects models for calculating the risk posed by multiple PSII herbicides to seagrasses. This study extends seagrass ecotoxicological data to ametryn, metribuzin, bromacil, prometryn and fluometuron and demonstrates that low concentrations of PSII herbicide mixtures have the potential to impact ecologically relevant endpoints in seagrass, including ∆F/Fm′. PMID:26616444

Acute and additive toxicity of ten photosystem-II herbicides to seagrass.

PubMed

Wilkinson, Adam D; Collier, Catherine J; Flores, Florita; Negri, Andrew P

2015-11-30

Photosystem II herbicides are transported to inshore marine waters, including those of the Great Barrier Reef, and are usually detected in complex mixtures. These herbicides inhibit photosynthesis, which can deplete energy reserves and reduce growth in seagrass, but the toxicity of some of these herbicides to seagrass is unknown and combined effects of multiple herbicides on seagrass has not been tested. Here we assessed the acute phytotoxicity of 10 PSII herbicides to the seagrass Halophila ovalis over 24 and/or 48 h. Individual herbicides exhibited a broad range of toxicities with inhibition of photosynthetic activity (∆F/F(m)') by 50% at concentrations ranging from 3.5 μg l(-1) (ametryn) to 132 μg l(-1) (fluometuron). We assessed potential additivity using the Concentration Addition model of joint action for binary mixtures of diuron and atrazine as well as complex mixtures of all 10 herbicides. The effects of both mixture types were largely additive, validating the application of additive effects models for calculating the risk posed by multiple PSII herbicides to seagrasses. This study extends seagrass ecotoxicological data to ametryn, metribuzin, bromacil, prometryn and fluometuron and demonstrates that low concentrations of PSII herbicide mixtures have the potential to impact ecologically relevant endpoints in seagrass, including ∆F/F(m)'.

Simulating smoke transport from wildland fires with a regional-scale air quality model: sensitivity to spatiotemporal allocation of fire emissions.

PubMed

Garcia-Menendez, Fernando; Hu, Yongtao; Odman, Mehmet T

2014-09-15

Air quality forecasts generated with chemical transport models can provide valuable information about the potential impacts of fires on pollutant levels. However, significant uncertainties are associated with fire-related emission estimates as well as their distribution on gridded modeling domains. In this study, we explore the sensitivity of fine particulate matter concentrations predicted by a regional-scale air quality model to the spatial and temporal allocation of fire emissions. The assessment was completed by simulating a fire-related smoke episode in which air quality throughout the Atlanta metropolitan area was affected on February 28, 2007. Sensitivity analyses were carried out to evaluate the significance of emission distribution among the model's vertical layers, along the horizontal plane, and into hourly inputs. Predicted PM2.5 concentrations were highly sensitive to emission injection altitude relative to planetary boundary layer height. Simulations were also responsive to the horizontal allocation of fire emissions and their distribution into single or multiple grid cells. Additionally, modeled concentrations were greatly sensitive to the temporal distribution of fire-related emissions. The analyses demonstrate that, in addition to adequate estimates of emitted mass, successfully modeling the impacts of fires on air quality depends on an accurate spatiotemporal allocation of emissions. Copyright © 2014 Elsevier B.V. All rights reserved.

Watershed Regressions for Pesticides (WARP) models for predicting stream concentrations of multiple pesticides

USGS Publications Warehouse

Stone, Wesley W.; Crawford, Charles G.; Gilliom, Robert J.

2013-01-01

Watershed Regressions for Pesticides for multiple pesticides (WARP-MP) are statistical models developed to predict concentration statistics for a wide range of pesticides in unmonitored streams. The WARP-MP models use the national atrazine WARP models in conjunction with an adjustment factor for each additional pesticide. The WARP-MP models perform best for pesticides with application timing and methods similar to those used with atrazine. For other pesticides, WARP-MP models tend to overpredict concentration statistics for the model development sites. For WARP and WARP-MP, the less-than-ideal sampling frequency for the model development sites leads to underestimation of the shorter-duration concentration; hence, the WARP models tend to underpredict 4- and 21-d maximum moving-average concentrations, with median errors ranging from 9 to 38% As a result of this sampling bias, pesticides that performed well with the model development sites are expected to have predictions that are biased low for these shorter-duration concentration statistics. The overprediction by WARP-MP apparent for some of the pesticides is variably offset by underestimation of the model development concentration statistics. Of the 112 pesticides used in the WARP-MP application to stream segments nationwide, 25 were predicted to have concentration statistics with a 50% or greater probability of exceeding one or more aquatic life benchmarks in one or more stream segments. Geographically, many of the modeled streams in the Corn Belt Region were predicted to have one or more pesticides that exceeded an aquatic life benchmark during 2009, indicating the potential vulnerability of streams in this region.

Guidelines and Procedures for Computing Time-Series Suspended-Sediment Concentrations and Loads from In-Stream Turbidity-Sensor and Streamflow Data

USGS Publications Warehouse

Rasmussen, Patrick P.; Gray, John R.; Glysson, G. Douglas; Ziegler, Andrew C.

2009-01-01

In-stream continuous turbidity and streamflow data, calibrated with measured suspended-sediment concentration data, can be used to compute a time series of suspended-sediment concentration and load at a stream site. Development of a simple linear (ordinary least squares) regression model for computing suspended-sediment concentrations from instantaneous turbidity data is the first step in the computation process. If the model standard percentage error (MSPE) of the simple linear regression model meets a minimum criterion, this model should be used to compute a time series of suspended-sediment concentrations. Otherwise, a multiple linear regression model using paired instantaneous turbidity and streamflow data is developed and compared to the simple regression model. If the inclusion of the streamflow variable proves to be statistically significant and the uncertainty associated with the multiple regression model results in an improvement over that for the simple linear model, the turbidity-streamflow multiple linear regression model should be used to compute a suspended-sediment concentration time series. The computed concentration time series is subsequently used with its paired streamflow time series to compute suspended-sediment loads by standard U.S. Geological Survey techniques. Once an acceptable regression model is developed, it can be used to compute suspended-sediment concentration beyond the period of record used in model development with proper ongoing collection and analysis of calibration samples. Regression models to compute suspended-sediment concentrations are generally site specific and should never be considered static, but they represent a set period in a continually dynamic system in which additional data will help verify any change in sediment load, type, and source.

Modelling the influence of total suspended solids on E. coli removal in river water.

PubMed

Qian, Jueying; Walters, Evelyn; Rutschmann, Peter; Wagner, Michael; Horn, Harald

2016-01-01

Following sewer overflows, fecal indicator bacteria enter surface waters and may experience different lysis or growth processes. A 1D mathematical model was developed to predict total suspended solids (TSS) and Escherichia coli concentrations based on field measurements in a large-scale flume system simulating a combined sewer overflow. The removal mechanisms of natural inactivation, UV inactivation, and sedimentation were modelled. For the sedimentation process, one, two or three particle size classes were incorporated separately into the model. Moreover, the UV sensitivity coefficient α and natural inactivation coefficient kd were both formulated as functions of TSS concentration. It was observed that the E. coli removal was predicted more accurately by incorporating two particle size classes. However, addition of a third particle size class only improved the model slightly. When α and kd were allowed to vary with the TSS concentration, the model was able to predict E. coli fate and transport at different TSS concentrations accurately and flexibly. A sensitivity analysis revealed that the mechanisms of UV and natural inactivation were more influential at low TSS concentrations, whereas the sedimentation process became more important at elevated TSS concentrations.

Petroleum Hydrocarbon Mixture Toxicity and a Trait Based Approach to Soil Invertebrate Species for Site Specific Risk Assessments.

PubMed

Gainer, Amy; Cousins, Mark; Hogan, Natacha; Siciliano, Steven D

2018-05-05

Although petroleum hydrocarbons (PHCs) released to the environment typically occur as mixtures, PHC remediation guidelines often reflect individual substance toxicity. It is well documented that groups of aliphatic PHCs act via the same mechanism of action, nonpolar narcosis and, theoretically, concentration addition mixture toxicity principles apply. To assess this theory, ten standardized acute and chronic soil invertebrate toxicity tests on a range of organisms (Eisenia fetida, Lumbricus terrestris, Enchytraeus crypticus, Folsomia candida, Oppia nitens and Hypoaspis aculeifer) were conducted with a refined PHC binary mixture. Reference models for concentration addition and independent action were applied to the mixture toxicity data with consideration of synergism, antagonism and dose level toxicity. Both concentration addition and independent action, without further interactions, provided the best fit with observed response to the mixture. Individual fraction effective concentration values were predicted from optimized, fitted reference models. Concentration addition provided a better estimate than independent action of individual fraction effective concentrations based on comparison with available literature and species trends observed in toxic responses to the mixture. Interspecies differences in standardized laboratory soil invertebrate species responses to PHC contaminated soil was reflected in unique traits. Diets that included soil, large body size, permeable cuticle, low lipid content, lack of ability to molt and no maternal transfer were traits linked to a sensitive survival response to PHC contaminated soil in laboratory tests. Traits linked to sensitive reproduction response in organisms tested were long life spans with small clutch sizes. By deriving single fraction toxicity endpoints considerate of mixtures, we reduce resources and time required in conducting site specific risk assessments for the protection of soil organism's exposure pathway. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

A mathematical model for lactate transport to red blood cells.

PubMed

Wahl, Patrick; Yue, Zengyuan; Zinner, Christoph; Bloch, Wilhelm; Mester, Joachim

2011-03-01

A simple mathematical model for the transport of lactate from plasma to red blood cells (RBCs) during and after exercise is proposed based on our experimental studies for the lactate concentrations in RBCs and in plasma. In addition to the influx associated with the plasma-to-RBC lactate concentration gradient, it is argued that an efflux must exist. The efflux rate is assumed to be proportional to the lactate concentration in RBCs. This simple model is justified by the comparison between the model-predicted results and observations: For all 33 cases (11 subjects and 3 different warm-up conditions), the model-predicted time courses of lactate concentrations in RBC are generally in good agreement with observations, and the model-predicted ratios between lactate concentrations in RBCs and in plasma at the peak of lactate concentration in RBCs are very close to the observed values. Two constants, the influx rate coefficient C (1) and the efflux rate coefficient C (2), are involved in the present model. They are determined by the best fit to observations. Although the exact electro-chemical mechanism for the efflux remains to be figured out in the future research, the good agreement of the present model with observations suggests that the efflux must get stronger as the lactate concentration in RBCs increases. The physiological meanings of C (1) and C (2) as well as their potential applications are discussed.

Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations

DOE PAGES

Chien, Szu-Chia; Pérez-Sánchez, Germán; Gomes, José R. B.; ...

2017-02-17

Molecular dynamics simulations of a coarse-grained model are used to study the formation mechanism of periodic mesoporous silica over a wide range of cationic surfactant concentrations. This follows up on an earlier study of systems with low surfactant concentrations. We started by studying the phase diagram of the surfactant–water system and found that our model shows good qualitative agreement with experiments with respect to the surfactant concentrations where various phases appear. We then considered the impact of silicate species upon the morphologies formed. We have found that even in concentrated surfactant systems—in the concentration range where pure surfactant solutions yieldmore » a liquid crystal phase—the liquid-crystal templating mechanism is not viable because the preformed liquid crystal collapses as silica monomers are added into the solution. Upon the addition of silica dimers, a new phase-separated hexagonal array is formed. The preformed liquid crystals were found to be unstable in the presence of monomeric silicates. In addition, the silica dimer is found to be essential for mesoscale ordering at both low and high surfactant concentrations. Our results support the view that a cooperative interaction of anionic silica oligomers and cationic surfactants determines the mesostructure formation in the M41S family of materials.« less

Application of a Three-Layer Photochemical Box Model in an Athens Street Canyon.

PubMed

Proyou, Athena G; Ziomas, Loannis C; Stathopoulos, Antony

1998-05-01

The aim of this paper is to show that a photochemical box model could describe the air pollution diurnal profiles within a typical street canyon in the city of Athens. As sophisticated three-dimensional dispersion models are computationally expensive and they cannot serve to simulate pollution levels in the scale of an urban street canyon, a suitably modified three-layer photochemical box model was applied. A street canyon of Athens with heavy traffic was chosen to apply the aforementioned model. The model was used to calculate pollutant concentrations during two days with meteorological conditions favoring pollutant accumulation. Road traffic emissions were calculated based on existing traffic load measurements. Meteorological data, as well as various pollutant concentrations, in order to compare with the model results, were provided by available measurements. The calculated concentrations were found to be in good agreement with measured concentration levels and show that, when traffic load and traffic composition data are available, this model can be used to predict pollution episodes. It is noteworthy that high concentrations persisted, even after additional traffic restriction measures were taken on the second day because of the high pollution levels.

LakeVOC; A Deterministic Model to Estimate Volatile Organic Compound Concentrations in Reservoirs and Lakes

USGS Publications Warehouse

Bender, David A.; Asher, William E.; Zogorski, John S.

2003-01-01

This report documents LakeVOC, a model to estimate volatile organic compound (VOC) concentrations in lakes and reservoirs. LakeVOC represents the lake or reservoir as a two-layer system and estimates VOC concentrations in both the epilimnion and hypolimnion. The air-water flux of a VOC is characterized in LakeVOC in terms of the two-film model of air-water exchange. LakeVOC solves the system of coupled differential equations for the VOC concentration in the epilimnion, the VOC concentration in the hypolimnion, the total mass of the VOC in the lake, the volume of the epilimnion, and the volume of the hypolimnion. A series of nine simulations were conducted to verify LakeVOC representation of mixing, dilution, and gas exchange characteristics in a hypothetical lake, and two additional estimates of lake volume and MTBE concentrations were done in an actual reservoir under environmental conditions. These 11 simulations showed that LakeVOC correctly handled mixing, dilution, and gas exchange. The model also adequately estimated VOC concentrations within the epilimnion in an actual reservoir with daily input parameters. As the parameter-input time scale increased (from daily to weekly to monthly, for example), the differences between the measured-averaged concentrations and the model-estimated concentrations generally increased, especially for the hypolimnion. This may be because as the time scale is increased from daily to weekly to monthly, the averaging of model inputs may cause a loss of detail in the model estimates.

Modeling of anisotropic properties of double quantum rings by the terahertz laser field.

PubMed

Baghramyan, Henrikh M; Barseghyan, Manuk G; Kirakosyan, Albert A; Ojeda, Judith H; Bragard, Jean; Laroze, David

2018-04-18

The rendering of different shapes of just a single sample of a concentric double quantum ring is demonstrated realizable with a terahertz laser field, that in turn, allows the manipulation of electronic and optical properties of a sample. It is shown that by changing the intensity or frequency of laser field, one can come to a new set of degenerated levels in double quantum rings and switch the charge distribution between the rings. In addition, depending on the direction of an additional static electric field, the linear and quadratic quantum confined Stark effects are observed. The absorption spectrum shifts and the additive absorption coefficient variations affected by laser and electric fields are discussed. Finally, anisotropic electronic and optical properties of isotropic concentric double quantum rings are modeled with the help of terahertz laser field.

Digestion of starch in a dynamic small intestinal model.

PubMed

Jaime-Fonseca, M R; Gouseti, O; Fryer, P J; Wickham, M S J; Bakalis, S

2016-12-01

The rate and extent of starch digestion have been linked with important health aspects, such as control of obesity and type-2 diabetes. In vitro techniques are often used to study digestion and simulated nutrient absorption; however, the effect of gut motility is often disregarded. The present work aims at studying fundamentals of starch digestion, e.g. the effect of viscosity on digestibility, taking into account both biochemical and engineering (gut motility) parameters. New small intestinal model (SIM) that realistically mimics gut motility (segmentation) was used to study digestibility and simulated oligosaccharide bio accessibility of (a) model starch solutions; (b) bread formulations. First, the model was compared with the rigorously mixed stirred tank reactor (STR). Then the effects of enzyme concentration/flow rate, starch concentration, and digesta viscosity (addition of guar gum) were evaluated. Compared to the STR, the SIM showed presence of lag phase when no digestive processes could be detected. The effects of enzyme concentration and flow rate appeared to be marginal in the region of mass transfer limited reactions. Addition of guar gum reduced simulated glucose absorption by up to 45 % in model starch solutions and by 35 % in bread formulations, indicating the importance of chyme rheology on nutrient bioaccessibility. Overall, the work highlights the significance of gut motility in digestive processes and offers a powerful tool in nutritional studies that, additionally to biochemical, considers engineering aspects of digestion. The potential to modulate food digestibility and nutrient bioaccessibility by altering food formulation is indicated.

Modeling horizontal and vertical variation in intraurban exposure to PM2.5 concentrations and compositions.

PubMed

Wu, Chang-Fu; Lin, Hung-I; Ho, Chi-Chang; Yang, Tzu-Hui; Chen, Chu-Chih; Chan, Chang-Chuan

2014-08-01

Land use regression (LUR) models are increasingly used to evaluate intraurban variability in population exposure to fine particulate matter (PM2.5). However, most of these models lack information on PM2.5 elemental compositions and vertically distributed samples. The purpose of this study was to evaluate intraurban exposure to PM2.5 concentrations and compositions for populations in an Asian city using LUR models, with special emphasis on examining the effects of having measurements on different building stories. PM2.5 samples were collected at 20 sampling sites below the third story (low-level sites). Additional vertically stratified sampling sites were set up on the fourth to sixth (mid-level sites, n=5) and seventh to ninth (high-level sites, n=5) stories. LUR models were built for PM2.5, copper (Cu), iron (Fe), potassium (K), manganese (Mn), nickel (Ni), sulfur (S), silicon (Si), and zinc (Zn). The explained concentration variance (R(2)) of the PM2.5 model was 65%. R(2) values were >69% in the Cu, Fe, Mn, Ni, Si, and Zn models and <44% in the K and S models. Sampling height from ground level was a significant predictor in the PM2.5 and Si models. This finding stresses the importance of collecting vertically stratified information on PM2.5 mass concentrations to reduce potential exposure misclassification in future health studies. In addition to traffic variables, some models identified gravel-plant, industrial, and port variables with large buffer zones as important predictors, indicating that PM from these sources had significant effects at distant places. Copyright © 2014 Elsevier Inc. All rights reserved.

Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

PubMed

Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

2016-03-01

An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS. © The Author(s) 2016.

COSIM: A Finite-Difference Computer Model to Predict Ternary Concentration Profiles Associated With Oxidation and Interdiffusion of Overlay-Coated Substrates

NASA Technical Reports Server (NTRS)

Nesbitt, James A.

2001-01-01

A finite-difference computer program (COSIM) has been written which models the one-dimensional, diffusional transport associated with high-temperature oxidation and interdiffusion of overlay-coated substrates. The program predicts concentration profiles for up to three elements in the coating and substrate after various oxidation exposures. Surface recession due to solute loss is also predicted. Ternary cross terms and concentration-dependent diffusion coefficients are taken into account. The program also incorporates a previously-developed oxide growth and spalling model to simulate either isothermal or cyclic oxidation exposures. In addition to predicting concentration profiles after various oxidation exposures, the program can also be used to predict coating life based on a concentration dependent failure criterion (e.g., surface solute content drops to 2%). The computer code is written in FORTRAN and employs numerous subroutines to make the program flexible and easily modifiable to other coating oxidation problems.

An enhanced PM 2.5 air quality forecast model based on nonlinear regression and back-trajectory concentrations

NASA Astrophysics Data System (ADS)

Cobourn, W. Geoffrey

2010-08-01

An enhanced PM 2.5 air quality forecast model based on nonlinear regression (NLR) and back-trajectory concentrations has been developed for use in the Louisville, Kentucky metropolitan area. The PM 2.5 air quality forecast model is designed for use in the warm season, from May through September, when PM 2.5 air quality is more likely to be critical for human health. The enhanced PM 2.5 model consists of a basic NLR model, developed for use with an automated air quality forecast system, and an additional parameter based on upwind PM 2.5 concentration, called PM24. The PM24 parameter is designed to be determined manually, by synthesizing backward air trajectory and regional air quality information to compute 24-h back-trajectory concentrations. The PM24 parameter may be used by air quality forecasters to adjust the forecast provided by the automated forecast system. In this study of the 2007 and 2008 forecast seasons, the enhanced model performed well using forecasted meteorological data and PM24 as input. The enhanced PM 2.5 model was compared with three alternative models, including the basic NLR model, the basic NLR model with a persistence parameter added, and the NLR model with persistence and PM24. The two models that included PM24 were of comparable accuracy. The two models incorporating back-trajectory concentrations had lower mean absolute errors and higher rates of detecting unhealthy PM2.5 concentrations compared to the other models.

Development of European NO2 Land Use Regression Model for present and future exposure assessment: Implications for policy analysis.

PubMed

Vizcaino, Pilar; Lavalle, Carlo

2018-05-04

A new Land Use Regression model was built to develop pan-European 100 m resolution maps of NO 2 concentrations. The model was built using NO 2 concentrations from routine monitoring stations available in the Airbase database as dependent variable. Predictor variables included land use, road traffic proxies, population density, climatic and topographical variables, and distance to sea. In order to capture international and inter regional disparities not accounted for with the mentioned predictor variables, additional proxies of NO 2 concentrations, like levels of activity intensity and NO x emissions for specific sectors, were also included. The model was built using Random Forest techniques. Model performance was relatively good given the EU-wide scale (R 2  = 0.53). Output predictions of annual average concentrations of NO 2 were in line with other existing models in terms of spatial distribution and values of concentration. The model was validated for year 2015, comparing model predictions derived from updated values of independent variables, with concentrations in monitoring stations for that year. The algorithm was then used to model future concentrations up to the year 2030, considering different emission scenarios as well as changes in land use, population distribution and economic factors assuming the most likely socio-economic trends. Levels of exposure were derived from maps of concentration. The model proved to be a useful tool for the ex-ante evaluation of specific air pollution mitigation measures, and more broadly, for impact assessment of EU policies on territorial development. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Protective effect of zinc against ischemic neuronal injury in a middle cerebral artery occlusion model.

PubMed

Kitamura, Youji; Iida, Yasuhiko; Abe, Jun; Ueda, Masashi; Mifune, Masaki; Kasuya, Fumiyo; Ohta, Masayuki; Igarashi, Kazuo; Saito, Yutaka; Saji, Hideo

2006-02-01

In this study, we investigated the effect of vesicular zinc on ischemic neuronal injury. In cultured neurons, addition of a low concentration (under 100 microM) of zinc inhibited both glutamate-induced calcium influx and neuronal death. In contrast, a higher concentration (over 150 microM) of zinc decreased neuronal viability, although calcium influx was inhibited. These results indicate that zinc exhibits biphasic effects depending on its concentration. Furthermore, in cultured neurons, co-addition of glutamate and CaEDTA, which binds extra-cellular zinc, increased glutamate-induced calcium influx and aggravated the neurotoxicity of glutamate. In a rat transient middle cerebral artery occlusion (MCAO) model, the infarction volume, which is related to the neurotoxicity of glutamate, increased rapidly on the intracerebral ventricular injection of CaEDTA 30 min prior to occlusion. These results suggest that zinc released from synaptic vesicles may provide a protective effect against ischemic neuronal injury.

Modeling metal binding to soils: the role of natural organic matter.

PubMed

Gustafsson, Jon Petter; Pechová, Pavlina; Berggren, Dan

2003-06-15

The use of mechanistically based models to simulate the solution concentrations of heavy metals in soils is complicated by the presence of different sorbents that may bind metals. In this study, the binding of Zn, Pb, Cu, and Cd by 14 different Swedish soil samples was investigated. For 10 of the soils, it was found that the Stockholm Humic Model (SHM) was able to describe the acid-base characteristics, when using the concentrations of "active" humic substances and Al as fitting parameters. Two additional soils could be modeled when ion exchange to clay was also considered, using a component additivity approach. For dissolved Zn, Cd, Ca, and Mg reasonable model fits were produced when the metal-humic complexation parameters were identical for the 12 soils modeled. However, poor fits were obtained for Pb and Cu in Aquept B horizons. In two of the soil suspensions, the Lund A and Romfartuna Bhs, the calculated speciation agreed well with results obtained by using cation-exchange membranes. The results suggest that organic matter is an important sorbent for metals in many surface horizons of soils in temperate and boreal climates, and the necessity of properly accounting for the competition from Al in simulations of dissolved metal concentrations is stressed.

Estimating PM2.5 Concentrations in Xi'an City Using a Generalized Additive Model with Multi-Source Monitoring Data

PubMed Central

Song, Yong-Ze; Yang, Hong-Lei; Peng, Jun-Huan; Song, Yi-Rong; Sun, Qian; Li, Yuan

2015-01-01

Particulate matter with an aerodynamic diameter <2.5 μm (PM2.5) represents a severe environmental problem and is of negative impact on human health. Xi'an City, with a population of 6.5 million, is among the highest concentrations of PM2.5 in China. In 2013, in total, there were 191 days in Xi’an City on which PM2.5 concentrations were greater than 100 μg/m3. Recently, a few studies have explored the potential causes of high PM2.5 concentration using remote sensing data such as the MODIS aerosol optical thickness (AOT) product. Linear regression is a commonly used method to find statistical relationships among PM2.5 concentrations and other pollutants, including CO, NO2, SO2, and O3, which can be indicative of emission sources. The relationships of these variables, however, are usually complicated and non-linear. Therefore, a generalized additive model (GAM) is used to estimate the statistical relationships between potential variables and PM2.5 concentrations. This model contains linear functions of SO2 and CO, univariate smoothing non-linear functions of NO2, O3, AOT and temperature, and bivariate smoothing non-linear functions of location and wind variables. The model can explain 69.50% of PM2.5 concentrations, with R2 = 0.691, which improves the result of a stepwise linear regression (R2 = 0.582) by 18.73%. The two most significant variables, CO concentration and AOT, represent 20.65% and 19.54% of the deviance, respectively, while the three other gas-phase concentrations, SO2, NO2, and O3 account for 10.88% of the total deviance. These results show that in Xi'an City, the traffic and other industrial emissions are the primary source of PM2.5. Temperature, location, and wind variables also non-linearly related with PM2.5. PMID:26540446

Developing visible and near-infrared reflectance spectroscopy to detect changes of the dermal collagen concentration

NASA Astrophysics Data System (ADS)

Wang, Chiao-Yi; Liao, Andy Ying Chi; Sung, Kung Bin

2018-02-01

Collagen provides skin structure integrity and its concentration is related to the severity of scars. The objective of this study is to develop a hand-held and relatively inexpensive system to detect changes of the dermal collagen concentration in vivo. Diffuse reflectance spectroscopy and two-layer diffusion model have often been used to quantify the collagen concentration and other optical properties of the skin. However, the influences of fat and muscle, which are just below the dermis, have not been thoroughly investigated. We applied Monte Carlo simulations to find source-detector separations most sensitive to changes in collagen absorption and identify four wavelengths between 650 nm and 1000 nm suitable for separating influences of other chromophores including melanin, oxyhemoglobin and deoxyhemoglobin. Our tissue model consisted of at least three layers including the epidermis, dermis and subcutaneous fat with an optional forth layer representing the muscle. Results showed that the reflectance of the three-layered tissue model differed significantly from that of the two-layered tissue model, and the additional muscle layer might also influence the reflectance depending on the thickness of the fat layer. In addition, whether scattering coefficients of the epidermis and dermis were the same significantly affected the reflectance. Differences in reflectance due to changes in the collagen concentration were distinct from those due to changes in scattering coefficients and other chromophores. Further in-vivo experiments are ongoing to to validate the proposed approach.

Improving riverine constituent concentration and flux estimation by accounting for antecedent discharge conditions

NASA Astrophysics Data System (ADS)

Zhang, Qian; Ball, William P.

2017-04-01

Regression-based approaches are often employed to estimate riverine constituent concentrations and fluxes based on typically sparse concentration observations. One such approach is the recently developed WRTDS ("Weighted Regressions on Time, Discharge, and Season") method, which has been shown to provide more accurate estimates than prior approaches in a wide range of applications. Centered on WRTDS, this work was aimed at developing improved models for constituent concentration and flux estimation by accounting for antecedent discharge conditions. Twelve modified models were developed and tested, each of which contains one additional flow variable to represent antecedent conditions and which can be directly derived from the daily discharge record. High-resolution (∼daily) data at nine diverse monitoring sites were used to evaluate the relative merits of the models for estimation of six constituents - chloride (Cl), nitrate-plus-nitrite (NOx), total Kjeldahl nitrogen (TKN), total phosphorus (TP), soluble reactive phosphorus (SRP), and suspended sediment (SS). For each site-constituent combination, 30 concentration subsets were generated from the original data through Monte Carlo subsampling and then used to evaluate model performance. For the subsampling, three sampling strategies were adopted: (A) 1 random sample each month (12/year), (B) 12 random monthly samples plus additional 8 random samples per year (20/year), and (C) flow-stratified sampling with 12 regular (non-storm) and 8 storm samples per year (20/year). Results reveal that estimation performance varies with both model choice and sampling strategy. In terms of model choice, the modified models show general improvement over the original model under all three sampling strategies. Major improvements were achieved for NOx by the long-term flow-anomaly model and for Cl by the ADF (average discounted flow) model and the short-term flow-anomaly model. Moderate improvements were achieved for SS, TP, and TKN by the ADF model. By contrast, no such achievement was achieved for SRP by any proposed model. In terms of sampling strategy, performance of all models (including the original) was generally best using strategy C and worst using strategy A, and especially so for SS, TP, and SRP, confirming the value of routinely collecting stormflow samples. Overall, this work provides a comprehensive set of statistical evidence for supporting the incorporation of antecedent discharge conditions into the WRTDS model for estimation of constituent concentration and flux, thereby combining the advantages of two recent developments in water quality modeling.

Modeling the chemical evolution of nitrogen oxides near roadways

NASA Astrophysics Data System (ADS)

Wang, Yan Jason; DenBleyker, Allison; McDonald-Buller, Elena; Allen, David; Zhang, K. Max

2011-01-01

The chemical evolution of nitrogen dioxide (NO 2) and nitrogen monoxide (NO) in the vicinity of roadways is numerically investigated using a computational fluid dynamics model, CFD-VIT-RIT and a Gaussian-based model, CALINE4. CFD-VIT-RIT couples a standard k- ɛ turbulence model for turbulent mixing and the Finite-Rate model for chemical reactions. CALINE4 employs a discrete parcel method, assuming that chemical reactions are independent of the dilution process. The modeling results are compared to the field measurement data collected near two roadways in Austin, Texas, State Highway 71 (SH-71) and Farm to Market Road 973 (FM-973), under parallel and perpendicular wind conditions during the summer of 2007. In addition to ozone (O 3), other oxidants and reactive species including hydroperoxyl radical (HO 2), organic peroxyl radical (RO 2), formaldehyde (HCHO) and acetaldehyde (CH 3CHO) are considered in the transformation from NO to NO 2. CFD-VIT-RIT is shown to be capable of predicting both NO x and NO 2 profiles downwind. CALINE4 is able to capture the NO x profiles, but underpredicts NO 2 concentrations under high wind velocity. Our study suggests that the initial NO 2/NO x ratios have to be carefully selected based on traffic conditions in order to assess NO 2 concentrations near roadways. The commonly assumed NO 2/NO x ratio by volume of 5% may not be suitable for most roadways, especially those with a high fraction of heavy-duty truck traffic. In addition, high O 3 concentrations and high traffic volumes would lead to the peak NO 2 concentration occurring near roadways with elevated concentrations persistent over a long distance downwind.

[Application of predictive model to estimate concentrations of chemical substances in the work environment].

PubMed

Kupczewska-Dobecka, Małgorzata; Czerczak, Sławomir; Jakubowski, Marek; Maciaszek, Piotr; Janasik, Beata

2010-01-01

Based on the Estimation and Assessment of Substance Exposure (EASE) predictive model implemented into the European Union System for the Evaluation of Substances (EUSES 2.1.), the exposure to three chosen organic solvents: toluene, ethyl acetate and acetone was estimated and compared with the results of measurements in workplaces. Prior to validation, the EASE model was pretested using three exposure scenarios. The scenarios differed in the decision tree of pattern of use. Five substances were chosen for the test: 1,4-dioxane tert-methyl-butyl ether, diethylamine, 1,1,1-trichloroethane and bisphenol A. After testing the EASE model, the next step was the validation by estimating the exposure level and comparing it with the results of measurements in the workplace. We used the results of measurements of toluene, ethyl acetate and acetone concentrations in the work environment of a paint and lacquer factory, a shoe factory and a refinery. Three types of exposure scenarios, adaptable to the description of working conditions were chosen to estimate inhalation exposure. Comparison of calculated exposure to toluene, ethyl acetate and acetone with measurements in workplaces showed that model predictions are comparable with the measurement results. Only for low concentration ranges, the measured concentrations were higher than those predicted. EASE is a clear, consistent system, which can be successfully used as an additional component of inhalation exposure estimation. If the measurement data are available, they should be preferred to values estimated from models. In addition to inhalation exposure estimation, the EASE model makes it possible not only to assess exposure-related risk but also to predict workers' dermal exposure.

Leaching of additives from construction materials to urban storm water runoff.

PubMed

Burkhardt, M; Zuleeg, S; Vonbank, R; Schmid, P; Hean, S; Lamani, X; Bester, K; Boller, M

2011-01-01

Urban water management requires further clarification about pollutants in storm water. Little is known about the release of organic additives used in construction materials and the impact of these compounds to storm water runoff. We investigated sources and pathways of additives used in construction materials, i.e., biocides in facades' render as well as root protection products in bitumen membranes for rooftops. Under wet-weather conditions, the concentrations of diuron, terbutryn, carbendazim, irgarol 1051 (all from facades) and mecoprop in storm water and receiving water exceeded the predicted no-effect concentrations values and the Swiss water quality standard of 0.1 microg/L. Under laboratory conditions maximum concentrations of additives were in the range of a few milligrams and a few hundred micrograms per litre in runoff of facades and bitumen membranes. Runoff from aged materials shows approximately one to two orders of magnitude lower concentrations. Concentrations decreased also during individual runoff events. In storm water and receiving water the occurrence of additives did not follow the typical first flush model. This can be explained by the release lasting over the time of rainfall and the complexity of the drainage network. Beside the amounts used, the impact of construction materials containing hazardous additives on water quality is related clearly to the age of the buildings and the separated sewer network. The development of improved products regarding release of hazardous additives is the most efficient way of reducing the pollutant load from construction materials in storm water runoff.

Model development for naphthenic acids ozonation process.

PubMed

Al Jibouri, Ali Kamel H; Wu, Jiangning

2015-02-01

Naphthenic acids (NAs) are toxic constituents of oil sands process-affected water (OSPW) which is generated during the extraction of bitumen from oil sands. NAs consist mainly of carboxylic acids which are generally biorefractory. For the treatment of OSPW, ozonation is a very beneficial method. It can significantly reduce the concentration of NAs and it can also convert NAs from biorefractory to biodegradable. In this study, a factorial design (2(4)) was used for the ozonation of OSPW to study the influences of the operating parameters (ozone concentration, oxygen/ozone flow rate, pH, and mixing) on the removal of a model NAs in a semi-batch reactor. It was found that ozone concentration had the most significant effect on the NAs concentration compared to other parameters. An empirical model was developed to correlate the concentration of NAs with ozone concentration, oxygen/ozone flow rate, and pH. In addition, a theoretical analysis was conducted to gain the insight into the relationship between the removal of NAs and the operating parameters.

Functional Resilience and Response to a Dietary Additive (Kefir) in Models of Foregut and Hindgut Microbial Fermentation In Vitro

PubMed Central

de la Fuente, Gabriel; Jones, Eleanor; Jones, Shann; Newbold, Charles J.

2017-01-01

Stability in gut ecosystems is an important area of study that impacts on the use of additives and is related with several pathologies. Kefir is a fermented milk drink made with a consortium of yeast and bacteria as a fermentation starter, of which the use as additive in companion and livestock animals has increased in the last few years. To investigate the effect of kefir milk on foregut and hindgut digestive systems, an in vitro approach was followed. Either rumen fluid or horse fecal contents were used as a microbial inoculate and the inclusion of kefir (fresh, autoclaved, or pasteurized) was tested. Gas production over 72 h of incubation was recorded and pH, volatile fatty acids (VFAs), lactate and ammonia concentration as well as lactic acid (LAB) and acetic acid bacteria, and yeast total numbers were also measured. Both direct and indirect (by subtracting their respective blanks) effects were analyzed and a multivariate analysis was performed to compare foregut and hindgut fermentation models. Addition of kefir boosted the fermentation by increasing molar concentration of VFAs and ammonia and shifting the Acetate to Propionate ratio in both models but heat processing techniques like pasteurization or autoclaving influenced the way the kefir is fermented and reacts with the present microbiota. In terms of comparison between both models, the foregut model seems to be less affected by the inclusion of Kefir than the hindgut model. In terms of variability in the response, the hindgut model appeared to be more variable than the foregut model in the way that it reacted indirectly to the addition of different types of kefir. PMID:28702019

Functional Resilience and Response to a Dietary Additive (Kefir) in Models of Foregut and Hindgut Microbial Fermentation In Vitro.

PubMed

de la Fuente, Gabriel; Jones, Eleanor; Jones, Shann; Newbold, Charles J

2017-01-01

Stability in gut ecosystems is an important area of study that impacts on the use of additives and is related with several pathologies. Kefir is a fermented milk drink made with a consortium of yeast and bacteria as a fermentation starter, of which the use as additive in companion and livestock animals has increased in the last few years. To investigate the effect of kefir milk on foregut and hindgut digestive systems, an in vitro approach was followed. Either rumen fluid or horse fecal contents were used as a microbial inoculate and the inclusion of kefir (fresh, autoclaved, or pasteurized) was tested. Gas production over 72 h of incubation was recorded and pH, volatile fatty acids (VFAs), lactate and ammonia concentration as well as lactic acid (LAB) and acetic acid bacteria, and yeast total numbers were also measured. Both direct and indirect (by subtracting their respective blanks) effects were analyzed and a multivariate analysis was performed to compare foregut and hindgut fermentation models. Addition of kefir boosted the fermentation by increasing molar concentration of VFAs and ammonia and shifting the Acetate to Propionate ratio in both models but heat processing techniques like pasteurization or autoclaving influenced the way the kefir is fermented and reacts with the present microbiota. In terms of comparison between both models, the foregut model seems to be less affected by the inclusion of Kefir than the hindgut model. In terms of variability in the response, the hindgut model appeared to be more variable than the foregut model in the way that it reacted indirectly to the addition of different types of kefir.

Hierarchical Bayesian Model Averaging for Non-Uniqueness and Uncertainty Analysis of Artificial Neural Networks

NASA Astrophysics Data System (ADS)

Fijani, E.; Chitsazan, N.; Nadiri, A.; Tsai, F. T.; Asghari Moghaddam, A.

2012-12-01

Artificial Neural Networks (ANNs) have been widely used to estimate concentration of chemicals in groundwater systems. However, estimation uncertainty is rarely discussed in the literature. Uncertainty in ANN output stems from three sources: ANN inputs, ANN parameters (weights and biases), and ANN structures. Uncertainty in ANN inputs may come from input data selection and/or input data error. ANN parameters are naturally uncertain because they are maximum-likelihood estimated. ANN structure is also uncertain because there is no unique ANN model given a specific case. Therefore, multiple plausible AI models are generally resulted for a study. One might ask why good models have to be ignored in favor of the best model in traditional estimation. What is the ANN estimation variance? How do the variances from different ANN models accumulate to the total estimation variance? To answer these questions we propose a Hierarchical Bayesian Model Averaging (HBMA) framework. Instead of choosing one ANN model (the best ANN model) for estimation, HBMA averages outputs of all plausible ANN models. The model weights are based on the evidence of data. Therefore, the HBMA avoids overconfidence on the single best ANN model. In addition, HBMA is able to analyze uncertainty propagation through aggregation of ANN models in a hierarchy framework. This method is applied for estimation of fluoride concentration in the Poldasht plain and the Bazargan plain in Iran. Unusually high fluoride concentration in the Poldasht and Bazargan plains has caused negative effects on the public health. Management of this anomaly requires estimation of fluoride concentration distribution in the area. The results show that the HBMA provides a knowledge-decision-based framework that facilitates analyzing and quantifying ANN estimation uncertainties from different sources. In addition HBMA allows comparative evaluation of the realizations for each source of uncertainty by segregating the uncertainty sources in a hierarchical framework. Fluoride concentration estimation using the HBMA method shows better agreement to the observation data in the test step because they are not based on a single model with a non-dominate weights.

[A study of the properties of compacts from a mixed dry binder on the base of alpha-lactose monohydrate and microcrystalline cellulose].

PubMed

Muzíková, J; Páleník, L

2005-05-01

The paper studies the tensile strength and disintegration time of compacts from the mixed dry binder MicroceLac 100. Tensile strength and disintegration time of tablets were tested in connection with the following factors: compression force, compression rate, addition of magnesium stearate, addition of ascorbic acid, the model active principle. The compression forces employed were 5, 6, and 7 kN, compression rates, 20 and 40 mm/min, stearate concentration 0, 0.4, and 0.8%, ascorbic acid concentration, 25 and 50%. With increasing addition of the stearate, the strength of compacts from MicroceLacu 100 was decreased for both compression rates, but with a higher rate, in a concentration of 0.4%, the decrease in strength was more marked. Disintegration time was increased with compression force and the addition of the stearate, but in all cases it was very short. Increased addition of ascorbic acid further intensified the decrease in the strength of compacts and decreased the disintegration time and the effect of the stearate on it. Disintegration time of compacts with ascorbic acid in a concentration of 50% did not increase with compression force.

Potential indirect effects of aerosol on tropical cyclone development

NASA Astrophysics Data System (ADS)

Krall, Geoffrey

Observational and model evidence suggest that a 2008 Western Pacific typhoon (NURI) came into contact with and ingested elevated concentrations of aerosol as it neared the Chinese coast. This study uses a regional model with two-moment bin emulating microphysics to simulate the typhoon as it enters the field of elevated aerosol concentration. A continental field of cloud condensation nuclei (CCN) was prescribed based on satellite and global aerosol model output, then increased for further sensitivity tests. The typhoon was simulated for 96 hours beginning 17 August 2008, the final 60 of which were under varying CCN concentrations as it neared the Philippines and coastal China. The model was initialized with both global reanalysis model data and irregularly spaced dropsonde data from a 2008 observational campaign using an objective analysis routine. At 36 hours, the internal nudging of the model was switched off and allowed to evolve on its own. As the typhoon entered the field of elevated CCN in the sensitivity tests, the presence of additional CCN resulted in a significant perturbation of windspeed, convective fluxes, and hydrometeor species behavior. Initially ingested in the outer rainbands of the storm, the additional CCN resulted in an initial damping and subsequent invigoration of convection. The increase in convective fluxes strongly lag-correlates with increased amounts of supercooled liquid water within the storm domain. As the convection intensified in the outer rainbands the storm drifted over the developing cold-pools, affecting the inflow of air into the convective towers of the typhoon. Changes in the timing and amount of rain produced in each simulation resulted in differing cold-pool strengths and size. The presence of additional CCN increased resulted in an amplification of convection within the storm, except for the extremely high CCN concentration simulation, which showed a damped convection due to the advection of pristine ice away from the storm. This study examines the physical mechanisms that could potentially alter a tropical cyclone (TC) in intensity and dynamics upon ingesting elevated levels of CCN.

Scutellaria polysaccharide inhibits the infectivity of Newcastle disease virus to chicken embryo fibroblast.

PubMed

Xiaona, Zhao; Jianzhu, Liu

2014-03-15

To select the antiviral active site of Scutellaria polysaccharide (SPS), safe concentrations of crude total Scutellaria polysaccharide (SPS(t)) and fractional polysaccharide SPS₅₀, SPS₆₀, SPS₇₀ and SPS₈₀ on chicken embryo fibroblast (CEF) were first compared using the MTT method. Then, SPS(t), SPS₅₀, SPS₆₀, SPS₇₀, and SPS₈₀ at five concentrations within the safe concentration, together with Newcastle disease virus (NDV), were added to the cultivating system of CEF in three models: pre-addition of polysaccharide, post-addition of polysaccharide, and simultaneous addition of polysaccharides and NDV after mixing. The effects of SPS on the cellular infectivity of NDV (A₅₇₀ value and the highest viral inhibitory rate) were compared using the MTT method. At appropriate concentrations, the five polysaccharides could significantly inhibit the infectivity of NDV on CEF. Among the five polysaccharide groups, the SPS₈₀ group exhibited the highest viral inhibitory rate in the three sample-addition modes. This finding indicates that SPS₈₀ possesses the best efficacy as a component of antiviral polysaccharide drug. © 2013 Society of Chemical Industry.

Simultaneous statistical bias correction of multiplePM2.5 species from a regional photochemical grid model

EPA Science Inventory

In recent years environmental epidemiologists have begun utilizing regionalscale air quality computer models to predict ambient air pollution concentrations in health studies instead of or in addition to monitoring data from central sites. The advantages of using such models i...

Prediction of Antibacterial Activity from Physicochemical Properties of Antimicrobial Peptides

PubMed Central

Melo, Manuel N.; Ferre, Rafael; Feliu, Lídia; Bardají, Eduard; Planas, Marta; Castanho, Miguel A. R. B.

2011-01-01

Consensus is gathering that antimicrobial peptides that exert their antibacterial action at the membrane level must reach a local concentration threshold to become active. Studies of peptide interaction with model membranes do identify such disruptive thresholds but demonstrations of the possible correlation of these with the in vivo onset of activity have only recently been proposed. In addition, such thresholds observed in model membranes occur at local peptide concentrations close to full membrane coverage. In this work we fully develop an interaction model of antimicrobial peptides with biological membranes; by exploring the consequences of the underlying partition formalism we arrive at a relationship that provides antibacterial activity prediction from two biophysical parameters: the affinity of the peptide to the membrane and the critical bound peptide to lipid ratio. A straightforward and robust method to implement this relationship, with potential application to high-throughput screening approaches, is presented and tested. In addition, disruptive thresholds in model membranes and the onset of antibacterial peptide activity are shown to occur over the same range of locally bound peptide concentrations (10 to 100 mM), which conciliates the two types of observations. PMID:22194847

Removal of phosphate from greenhouse wastewater using hydrated lime.

PubMed

Dunets, C Siobhan; Zheng, Youbin

2014-01-01

Phosphate (P) contamination in nutrient-laden wastewater is currently a major topic of discussion in the North American greenhouse industry. Precipitation of P as calcium phosphate minerals using hydrated lime could provide a simple, inexpensive method for retrieval. A combination of batch experiments and chemical equilibrium modelling was used to confirm the viability of this P removal method and determine lime addition rates and pH requirements for greenhouse wastewater of varying nutrient compositions. Lime: P ratio (molar ratio of CaMg(OH)₄: PO₄‒P) provided a consistent parameter for estimating lime addition requirements regardless of initial P concentration, with a ratio of 1.5 providing around 99% removal of dissolved P. Optimal P removal occurred when lime addition increased the pH from 8.6 to 9.0, suggesting that pH monitoring during the P removal process could provide a simple method for ensuring consistent adherence to P removal standards. A Visual MINTEQ model, validated using experimental data, provided a means of predicting lime addition and pH requirements as influenced by changes in other parameters of the lime-wastewater system (e.g. calcium concentration, temperature, and initial wastewater pH). Hydrated lime addition did not contribute to the removal of macronutrient elements such as nitrate and ammonium, but did decrease the concentration of some micronutrients. This study provides basic guidance for greenhouse operators to use hydrated lime for phosphate removal from greenhouse wastewater.

Exploring spatial and temporal variations of cadmium concentrations in pacific oysters from british columbia.

PubMed

Feng, Cindy Xin; Cao, Jiguo; Bendell, Leah

2011-09-01

Oysters from the Pacific Northwest coast of British Columbia, Canada, contain high levels of cadmium, in some cases exceeding some international food safety guidelines. A primary goal of this article is the investigation of the spatial and temporal variation in cadmium concentrations for oysters sampled from coastal British Columbia. Such information is important so that recommendations can be made as to where and when oysters can be cultured such that accumulation of cadmium within these oysters is minimized. Some modern statistical methods are applied to achieve this goal, including monotone spline smoothing, functional principal component analysis, and semi-parametric additive modeling. Oyster growth rates are estimated as the first derivatives of the monotone smoothing growth curves. Some important patterns in cadmium accumulation by oysters are observed. For example, most inland regions tend to have a higher level of cadmium concentration than most coastal regions, so more caution needs to be taken for shellfish aquaculture practices occurring in the inland regions. The semi-parametric additive modeling shows that oyster cadmium concentration decreases with oyster length, and oysters sampled at 7 m have higher average cadmium concentration than those sampled at 1 m. © 2010, The International Biometric Society.

Hydrodynamic clustering of droplets in turbulence

NASA Astrophysics Data System (ADS)

Kunnen, Rudie; Yavuz, Altug; van Heijst, Gertjan; Clercx, Herman

2017-11-01

Small, inertial particles are known to cluster in turbulent flows: particles are centrifuged out of eddies and gather in the strain-dominated regions. This so-called preferential concentration is reflected in the radial distribution function (RDF; a quantitative measure of clustering). We study clustering of water droplets in a loudspeaker-driven turbulence chamber. We track the motion of droplets in 3D and calculate the RDF. At moderate scales (a few Kolmogorov lengths) we find the typical power-law scaling of preferential concentration in the RDF. However, at even smaller scales (a few droplet diameters), we encounter a hitherto unobserved additional clustering. We postulate that the additional clustering is due to hydrodynamic interactions, an effect which is typically disregarded in modeling. Using a perturbative expansion of inertial effects in a Stokes-flow description of two interacting spheres, we obtain an expression for the RDF which indeed includes the additional clustering. The additional clustering enhances the collision probability of droplets, which enhances their growth rate due to coalescence. The additional clustering is thus an essential effect in precipitation modeling.

Experimental model of hyperfibrinolysis designed for rotational thromboelastometry in children with congenital heart disease.

PubMed

Faraoni, David; Rozen, Laurence; Willems, Ariane; Torres, Cristel Sanchez; Pereira, Luis M; Demulder, Anne; Van der Linden, Philippe

2015-04-01

We assessed an in-vitro model of hyperfibrinolysis using rotational thromboelastometry (ROTEM) by the addition of increasing concentrations of tissue-type plasminogen activator (t-PA) on whole blood obtained from children undergoing cardiac surgery. We assessed the relevance of this model by repeating the tests in the same population after tranexamic acid (TXA) infusion. In addition, we determined the sensitivity and specificity of ROTEM parameters to detect the different degrees of fibrinolysis. Blood samples obtained from 20 children were analyzed at two predefined timepoints: after induction of anesthesia, before TXA (baseline), and at the end of surgery during TXA infusion (end surgery). At baseline, an extrinsic activation with tissue factor (EXTEM) test was performed without and with increasing concentration of t-PA (102, 255, 512, 1024, 1535, and 2539 units t-PA/ml). At the end of surgery, a second EXTEM test was performed without and with two different t-PA concentrations (1535 and 2539 units t-PA/ml). At baseline, increasing t-PA concentrations in the EXTEM test induced a gradual increase of hyperfibrinolysis characterized by a reduction in clot firmness and stability parameters. In the presence of TXA, t-PA-induced hyperfibrinolysis was completely abolished. Lysis-onset time (LOT) and degree of fibrinolysis measured at 30 min (LI30) best assessed the degree of fibrinolysis. This in-vitro model of t-PA-induced hyperfibrinolysis using the EXTEM test of ROTEM may represent a promising tool to assess hyperfibrinolysis in the pediatric population. In addition, we observed that LOT and LI30 should be considered as the best parameters to detect different degrees of fibrinolysis.

A preliminary study of crack initiation and growth at stress concentration sites

NASA Technical Reports Server (NTRS)

Dawicke, D. S.; Gallagher, J. P.; Hartman, G. A.; Rajendran, A. M.

1982-01-01

Crack initiation and propagation models for notches are examined. The Dowling crack initiation model and the E1 Haddad et al. crack propagation model were chosen for additional study. Existing data was used to make a preliminary evaluation of the crack propagation model. The results indicate that for the crack sizes in the test, the elastic parameter K gave good correlation for the crack growth rate data. Additional testing, directed specifically toward the problem of small cracks initiating and propagating from notches is necessary to make a full evaluation of these initiation and propagation models.

Generalized concentration addition: a method for examining mixtures containing partial agonists.

PubMed

Howard, Gregory J; Webster, Thomas F

2009-08-07

Environmentally relevant toxic exposures often consist of simultaneous exposure to multiple agents. Methods to predict the expected outcome of such combinations are critical both to risk assessment and to an accurate judgment of whether combinations are synergistic or antagonistic. Concentration addition (CA) has commonly been used to assess the presence of synergy or antagonism in combinations of similarly acting chemicals, and to predict effects of combinations of such agents. CA has the advantage of clear graphical interpretation: Curves of constant joint effect (isoboles) must be negatively sloped straight lines if the mixture is concentration additive. However, CA cannot be directly used to assess combinations that include partial agonists, although such agents are of considerable interest. Here, we propose a natural extension of CA to a functional form that may be applied to mixtures including full agonists and partial agonists. This extended definition, for which we suggest the term "generalized concentration addition," encompasses linear isoboles with slopes of any sign. We apply this approach to the simple example of agents with dose-response relationships described by Hill functions with slope parameter n=1. The resulting isoboles are in all cases linear, with negative, zero and positive slopes. Using simple mechanistic models of ligand-receptor systems, we show that the same isobole pattern and joint effects are generated by modeled combinations of full and partial agonists. Special cases include combinations of two full agonists and a full agonist plus a competitive antagonist.

Finite linear diffusion model for design of overcharge protection for rechargeable lithium batteries

NASA Technical Reports Server (NTRS)

Narayanan, S. R.; Surampudi, S.; Attia, A. I.

1991-01-01

The overcharge condition in secondary lithium batteries employing redox additives for overcharge protection has been theoretically analyzed in terms of a finite linear diffusion model. The analysis leads to expressions relating the steady-state overcharge current density and cell voltage to the concentration, diffusion coefficient, standard reduction potential of the redox couple, and interelectrode distance. The model permits the estimation of the maximum permissible overcharge rate for any chosen set of system conditions. The model has been experimentally verified using 1,1-prime-dimethylferrocene as a redox additive. The theoretical results may be exploited in the design and optimization of overcharge protection by the redox additive approach.

A multimedia fate and chemical transport modeling system for pesticides: II. Model evaluation

NASA Astrophysics Data System (ADS)

Li, Rong; Scholtz, M. Trevor; Yang, Fuquan; Sloan, James J.

2011-07-01

Pesticides have adverse health effects and can be transported over long distances to contaminate sensitive ecosystems. To address problems caused by environmental pesticides we developed a multimedia multi-pollutant modeling system, and here we present an evaluation of the model by comparing modeled results against measurements. The modeled toxaphene air concentrations for two sites, in Louisiana (LA) and Michigan (MI), are in good agreement with measurements (average concentrations agree to within a factor of 2). Because the residue inventory showed no soil residues at these two sites, resulting in no emissions, the concentrations must be caused by transport; the good agreement between the modeled and measured concentrations suggests that the model simulates atmospheric transport accurately. Compared to the LA and MI sites, the measured air concentrations at two other sites having toxaphene soil residues leading to emissions, in Indiana and Arkansas, showed more pronounced seasonal variability (higher in warmer months); this pattern was also captured by the model. The model-predicted toxaphene concentration fraction on particles (0.5-5%) agrees well with measurement-based estimates (3% or 6%). There is also good agreement between modeled and measured dry (1:1) and wet (within a factor of less than 2) depositions in Lake Ontario. Additionally this study identified erroneous soil residue data around a site in Texas in a published US toxaphene residue inventory, which led to very low modeled air concentrations at this site. Except for the erroneous soil residue data around this site, the good agreement between the modeled and observed results implies that both the US and Mexican toxaphene soil residue inventories are reasonably good. This agreement also suggests that the modeling system is capable of simulating the important physical and chemical processes in the multimedia compartments.

Sexual difference in PCB concentrations of lake trout (Salvelinus namaycush) from Lake Ontario

USGS Publications Warehouse

Madenjian, Charles P.; Keir, Michael J.; Whittle, D. Michael; Noguchi, George E.

2010-01-01

We determined polychlorinated biphenyl (PCB) concentrations in 61 female lake trout (Salvelinus namaycush) and 71 male lake trout from Lake Ontario (Ontario, Canada and New York, United States). To estimate the expected change in PCB concentration due to spawning, PCB concentrations in gonads and in somatic tissue of lake trout were also determined. In addition, bioenergetics modeling was applied to investigate whether gross growth efficiency (GGE) differed between the sexes. Results showed that, on average, males were 22% higher in PCB concentration than females in Lake Ontario. Results from the PCB determinations of the gonads and somatic tissues revealed that shedding of the gametes led to 3% and 14% increases in PCB concentration for males and females, respectively. Therefore, shedding of the gametes could not explain the higher PCB concentration in male lake trout. According to the bioenergetics modeling results, GGE of males was about 2% higher than adult female GGE, on average. Thus, bioenergetics modeling could not explain the higher PCB concentrations exhibited by the males. Nevertheless, a sexual difference in GGE remained a plausible explanation for the sexual difference in PCB concentrations of the lake trout.

Modeling of Cd adsorption to goethite-bacteria composites

DOE PAGES

Qu, Chenchen; Ma, Mingkai; Chen, Wenli; ...

2017-11-21

The accurate modeling of heavy metal adsorption in complex systems is fundamental for risk assessments in soils and associated environments. Bacteria-iron (hydr)oxide associations in soils and sediments play a critical role in heavy metal immobilization. The reduced adsorption of heavy metals on these composites have been widely reported using the component additivity (CA) method. However, there is a lack of a mechanism model to account for these deviations. In this study, we established models for Cd adsorption on goethite-Pseudomonas putida composites at 1:1 and 5:1 mass ratios. Cadmium adsorption on the 5:1 composite was consistent with the additivity method. But,more » the CA method over predicted Cd adsorption by approximately 8% on the 1:1 composite at high Cd concentration. The deviation was corrected by adding the site blockage reactions between P. putida and goethite. Both CA and “CA-site masking” models for Cd adsorption onto the composites were in line with the ITC data. These results indicate that CA method in simulating Cd adsorption on bacteria-iron oxides composites is limited to low bacterial and Cd concentrations. Thus the interfacial complexation reactions that occur between iron (hydr)oxides and bacteria should be taken into account when high concentrations of bacteria and heavy metals are present.« less

Modeling of Cd adsorption to goethite-bacteria composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qu, Chenchen; Ma, Mingkai; Chen, Wenli

The accurate modeling of heavy metal adsorption in complex systems is fundamental for risk assessments in soils and associated environments. Bacteria-iron (hydr)oxide associations in soils and sediments play a critical role in heavy metal immobilization. The reduced adsorption of heavy metals on these composites have been widely reported using the component additivity (CA) method. However, there is a lack of a mechanism model to account for these deviations. In this study, we established models for Cd adsorption on goethite-Pseudomonas putida composites at 1:1 and 5:1 mass ratios. Cadmium adsorption on the 5:1 composite was consistent with the additivity method. But,more » the CA method over predicted Cd adsorption by approximately 8% on the 1:1 composite at high Cd concentration. The deviation was corrected by adding the site blockage reactions between P. putida and goethite. Both CA and “CA-site masking” models for Cd adsorption onto the composites were in line with the ITC data. These results indicate that CA method in simulating Cd adsorption on bacteria-iron oxides composites is limited to low bacterial and Cd concentrations. Thus the interfacial complexation reactions that occur between iron (hydr)oxides and bacteria should be taken into account when high concentrations of bacteria and heavy metals are present.« less

Environmentally relevant mixtures in cumulative assessments: an acute study of toxicokinetics and effects on motor activity in rats exposed to a mixture of pyrethroids.

PubMed

Starr, James M; Scollon, Edward J; Hughes, Michael F; Ross, David G; Graham, Stephen E; Crofton, Kevin M; Wolansky, Marcelo J; Devito, Michael J; Tornero-Velez, Rogelio

2012-12-01

Due to extensive use, human exposure to multiple pyrethroid insecticides occurs frequently. Studies of pyrethroid neurotoxicity suggest a common mode of toxicity and that pyrethroids should be considered cumulatively to model risk. The objective of this work was to use a pyrethroid mixture that reflects human exposure to common pyrethroids to develop comparative toxicokinetic profiles in rats, and then model the relationship between brain concentration and motor activity. Data from a national survey of child care centers were used to make a mixture reflecting proportions of the most prevalent pyrethroids: permethrin, cypermethrin, β-cyfluthrin, deltamethrin, and esfenvalerate. The mixture was administered orally at one of two concentrations (11.2 and 27.4 mg/kg) to adult male rats. At intervals from 1 to 24h, motor activity was assessed and the animals were sacrificed. Pyrethroid concentrations were measured in the blood, liver, fat, and brain. After controlling for dose, there were no differences in any tissue concentrations, except blood at the initial time point. Elimination half-lives for all pyrethroids in all tissues were < 7h. Brain concentrations of all pyrethroids (when cis- and trans-permethrin were pooled) at the initial time point were proportional to their relative doses. Decreases in motor activity indicated dose additivity, and the relationship between pyrethroid brain concentration and motor activity was described by a four-parameter sigmoidal E(max) model. This study links environmental data with toxicokinetic and neurobehavioral assays to support cumulative risk assessments of pyrethroid pesticides. The results support the additive model of pyrethroid effect on motor activity and suggest that variation in the neurotoxicity of individual pyrethroids is related to toxicodynamic rather than toxicokinetic differences.

Effect of Various Food Additives on the Levels of 4(5)-Methylimidazole in a Soy Sauce Model System.

PubMed

Lee, Sumin; Lee, Jung-Bin; Hwang, Junho; Lee, Kwang-Geun

2016-01-01

In this study, the effect of food additives such as iron sulfate, magnesium sulfate, zinc sulfate, citric acid, gallic acid, and ascorbic acid on the reduction of 4(5)-methylimidazole (4(5)-MI) was investigated using a soy sauce model system. The concentration of 4(5)-MI in the soy sauce model system with 5% (v/v) caramel colorant III was 1404.13 μg/L. The reduction rate of 4(5)-MI level with the addition of 0.1M additives followed in order: iron sulfate (81%) > zinc sulfate (61%) > citric acid (40%) > gallic acid (38%) > ascorbic acid (24%) > magnesium sulfate (13%). Correlations between 4(5)-MI levels and the physicochemical properties of soy sauce, including the amount of caramel colorant, pH value, and color differences, were determined. The highest correlations were found between 4(5)-MI levels and the amount of caramel colorant and pH values (r(2) = 0.9712, r(2) = 0.9378). The concentration of caramel colorants in 8 commercial soy sauces were estimated, and ranged from 0.01 to 1.34% (v/v). © 2015 Institute of Food Technologists®

Non-monotonic course of protein solubility in aqueous polymer-salt solutions can be modeled using the sol-mxDLVO model.

PubMed

Herhut, Marcel; Brandenbusch, Christoph; Sadowski, Gabriele

2016-02-01

Protein purification is often performed using cost-intensive chromatographic steps. To discover economic alternatives (e.g., crystallization), knowledge on protein solubility as a function of temperature, pH, and additives in solution as well as their concentration is required. State-of-the-art models for predicting protein solubility almost exclusively consider aqueous salt systems, whereas "salting-in" and "salting-out" effects induced by the presence of an additional polymer are not considered. Thus, we developed the sol-mxDLVO model. Using this newly developed model, protein solubility in the presence of one salt and one polymer, especially the non-monotonic course of protein solubility, could be predicted. Systems considered included salts (NaCl, Na-p-Ts, (NH(4))(2) SO(4)) and the polymer polyethylene glycol (MW: 2000 g/mol, 12000 g/mol) and proteins lysozyme from chicken egg white (pH 4 to 5.5) and D-xylose ketol-isomerase (pH 7) at 298.15 K. The results show that by using the sol-mxDLVO model, protein solubility in polymer-salt solutions can be modeled in good agreement with the experimental data for both proteins considered. The sol-mxDLVO model can describe the non-monotonic course of protein solubility as a function of polymer concentration and salt concentration, previously not covered by state-of-the-art models. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase Structure and Site Preference Behavior of Ternary Alloying Additions to PdTi and PtTi Shape-Memory Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Noebe, Ronald D.

2006-01-01

The phasc structure and concentration dependence of the lattice parameter and energy of formation of ternary Pd-'I-X and Pt-Ti-X alloys for a large number of ternary alloying additions X (X = Na, Mg, Al, Si, Sc. V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Ag, Cd, Hf, Ta, W, Re, Os, Ir) are investigated with an atomistic modeling approach. In addition, a detailed description of the site preference behavior of such additions showing that the elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice is provided.

Use of isotopic data to estimate water residence times of the Finger Lakes, New York

USGS Publications Warehouse

Michel, Robert L.; Kraemer, Thomas F.

1995-01-01

Water retention times in the Finger Lakes, a group of 11 lakes in central New York with similar hydrologic and climatic characteristics, were estimated by use of a tritium-balance model. During July 1991, samples were collected from the 11 lakes and selected tributary streams and were analyzed for tritium, deuterium, and oxygen-18. Additional samples from some of the sites were collected in 1990, 1992 and 1993. Tritium concentration in lake water ranged from 24.6 Tritium Units (TU) (Otisco Lake) to 43.2 TU (Seneca Lake).The parameters in the model used to obtain water retention time (WRT) included relative humidity, evaporation rate, tritium concentrations of inflowing water and lake water, and WRT of the lake. A historical record of tritium concentrations in precipitation and runoff was obtained from rainfall data at Ottawa, Canada, analyses of local wines produced during 1977–1991, and streamflow samples collected in 1990–1991. The model was simulated in yearly steps for 1953–1991, and the WRT was varied to reproduce tritium concentrations measured in each lake in 1991. Water retention times obtained from model simulations ranged from 1 year for Otisco Lake to 12 years for Seneca Lake, and with the exception of Seneca Lake and Skaneateles Lake, were in agreement with earlier estimates obtained from runoff estimates and chloride balances. The sensitivity of the model to parameter changes was tested to determine possible reasons for the differences calculated for WRT's for Seneca Lake and Skaneateles Lake. The shorter WRT obtained from tritium data for Lake Seneca (12 years as compared to 18 years) can be explained by a yearly addition of less than 3% by lake volume of ground water to the lake, the exact percentage depending on tritium concentration in the ground water.

Effects of aluminum and iron nanoparticle additives on composite AP/HTPB solid propellant regression rate

NASA Astrophysics Data System (ADS)

Styborski, Jeremy A.

This project was started in the interest of supplementing existing data on additives to composite solid propellants. The study on the addition of iron and aluminum nanoparticles to composite AP/HTPB propellants was conducted at the Combustion and Energy Systems Laboratory at RPI in the new strand-burner experiment setup. For this study, a large literature review was conducted on history of solid propellant combustion modeling and the empirical results of tests on binders, plasticizers, AP particle size, and additives. The study focused on the addition of nano-scale aluminum and iron in small concentrations to AP/HTPB solid propellants with an average AP particle size of 200 microns. Replacing 1% of the propellant's AP with 40-60 nm aluminum particles produced no change in combustive behavior. The addition of 1% 60-80 nm iron particles produced a significant increase in burn rate, although the increase was lesser at higher pressures. These results are summarized in Table 2. The increase in the burn rate at all pressures due to the addition of iron nanoparticles warranted further study on the effect of concentration of iron. Tests conducted at 10 atm showed that the mean regression rate varied with iron concentration, peaking at 1% and 3%. Regardless of the iron concentration, the regression rate was higher than the baseline AP/HTPB propellants. These results are summarized in Table 3.

Predicting herbicide and biocide concentrations in rivers across Switzerland

NASA Astrophysics Data System (ADS)

Wemyss, Devon; Honti, Mark; Stamm, Christian

2014-05-01

Pesticide concentrations vary strongly in space and time. Accordingly, intensive sampling is required to achieve a reliable quantification of pesticide pollution. As this requires substantial resources, loads and concentration ranges in many small and medium streams remain unknown. Here, we propose partially filling the information gap for herbicides and biocides by using a modelling approach that predicts stream concentrations without site-specific calibration simply based on generally available data like land use, discharge and nation-wide consumption data. The simple, conceptual model distinguishes herbicide losses from agricultural fields, private gardens and biocide losses from buildings (facades, roofs). The herbicide model is driven by river discharge and the applied herbicide mass; the biocide model requires precipitation and the footprint area of urban areas containing the biocide. The model approach allows for modelling concentrations across multiple catchments at the daily, or shorter, time scale and for small to medium-sized catchments (1 - 100 km2). Four high resolution sampling campaigns in the Swiss Plateau were used to calibrate the model parameters for six model compounds: atrazine, metolachlor, terbuthylazine, terbutryn, diuron and mecoprop. Five additional sampled catchments across Switzerland were used to directly compare the predicted to the measured concentrations. Analysis of the first results reveals a reasonable simulation of the concentration dynamics for specific rainfall events and across the seasons. Predicted concentration ranges are reasonable even without site-specific calibration. This indicates the transferability of the calibrated model directly to other areas. However, the results also demonstrate systematic biases in that the highest measured peaks were not attained by the model. Probable causes for these deviations are conceptual model limitations and input uncertainty (pesticide use intensity, local precipitation, etc.). Accordingly, the model will be conceptually improved. This presentation will present the model simulations and compare the performance of the original and the modified model versions. Finally, the model will be applied across approximately 50% of the catchments in the Swiss Plateau, where necessary input data is available and where the model concept can be reasonably applied.

Applying mixture toxicity modelling to predict bacterial bioluminescence inhibition by non-specifically acting pharmaceuticals and specifically acting antibiotics.

PubMed

Neale, Peta A; Leusch, Frederic D L; Escher, Beate I

2017-04-01

Pharmaceuticals and antibiotics co-occur in the aquatic environment but mixture studies to date have mainly focused on pharmaceuticals alone or antibiotics alone, although differences in mode of action may lead to different effects in mixtures. In this study we used the Bacterial Luminescence Toxicity Screen (BLT-Screen) after acute (0.5 h) and chronic (16 h) exposure to evaluate how non-specifically acting pharmaceuticals and specifically acting antibiotics act together in mixtures. Three models were applied to predict mixture toxicity including concentration addition, independent action and the two-step prediction (TSP) model, which groups similarly acting chemicals together using concentration addition, followed by independent action to combine the two groups. All non-antibiotic pharmaceuticals had similar EC 50 values at both 0.5 and 16 h, indicating together with a QSAR (Quantitative Structure-Activity Relationship) analysis that they act as baseline toxicants. In contrast, the antibiotics' EC 50 values decreased by up to three orders of magnitude after 16 h, which can be explained by their specific effect on bacteria. Equipotent mixtures of non-antibiotic pharmaceuticals only, antibiotics only and both non-antibiotic pharmaceuticals and antibiotics were prepared based on the single chemical results. The mixture toxicity models were all in close agreement with the experimental results, with predicted EC 50 values within a factor of two of the experimental results. This suggests that concentration addition can be applied to bacterial assays to model the mixture effects of environmental samples containing both specifically and non-specifically acting chemicals. Copyright © 2017 Elsevier Ltd. All rights reserved.

An Assessment of the Model of Concentration Addition for Predicting the Estrogenic Activity of Chemical Mixtures in Wastewater Treatment Works Effluents

PubMed Central

Thorpe, Karen L.; Gross-Sorokin, Melanie; Johnson, Ian; Brighty, Geoff; Tyler, Charles R.

2006-01-01

The effects of simple mixtures of chemicals, with similar mechanisms of action, can be predicted using the concentration addition model (CA). The ability of this model to predict the estrogenic effects of more complex mixtures such as effluent discharges, however, has yet to be established. Effluents from 43 U.K. wastewater treatment works were analyzed for the presence of the principal estrogenic chemical contaminants, estradiol, estrone, ethinylestradiol, and nonylphenol. The measured concentrations were used to predict the estrogenic activity of each effluent, employing the model of CA, based on the relative potencies of the individual chemicals in an in vitro recombinant yeast estrogen screen (rYES) and a short-term (14-day) in vivo rainbow trout vitellogenin induction assay. Based on the measured concentrations of the four chemicals in the effluents and their relative potencies in each assay, the calculated in vitro and in vivo responses compared well and ranged between 3.5 and 87 ng/L of estradiol equivalents (E2 EQ) for the different effluents. In the rYES, however, the measured E2 EQ concentrations in the effluents ranged between 0.65 and 43 ng E2 EQ/L, and they varied against those predicted by the CA model. Deviations in the estimation of the estrogenic potency of the effluents by the CA model, compared with the measured responses in the rYES, are likely to have resulted from inaccuracies associated with the measurement of the chemicals in the extracts derived from the complex effluents. Such deviations could also result as a consequence of interactions between chemicals present in the extracts that disrupted the activation of the estrogen response elements in the rYES. E2 EQ concentrations derived from the vitellogenic response in fathead minnows exposed to a series of effluent dilutions were highly comparable with the E2 EQ concentrations derived from assessments of the estrogenic potency of these dilutions in the rYES. Together these data support the use of bioassays for determining the estrogenic potency of WwTW effluents, and they highlight the associated problems for modeling approaches that are reliant on measured concentrations of estrogenic chemicals. PMID:16818252

An analysis of lethal and sublethal interactions among type I and type II pyrethroid pesticide mixtures using standard Hyalella azteca water column toxicity tests.

PubMed

Hoffmann, Krista Callinan; Deanovic, Linda; Werner, Inge; Stillway, Marie; Fong, Stephanie; Teh, Swee

2016-10-01

A novel 2-tiered analytical approach was used to characterize and quantify interactions between type I and type II pyrethroids in Hyalella azteca using standardized water column toxicity tests. Bifenthrin, permethrin, cyfluthrin, and lambda-cyhalothrin were tested in all possible binary combinations across 6 experiments. All mixtures were analyzed for 4-d lethality, and 2 of the 6 mixtures (permethrin-bifenthrin and permethrin-cyfluthrin) were tested for subchronic 10-d lethality and sublethal effects on swimming motility and growth. Mixtures were initially analyzed for interactions using regression analyses, and subsequently compared with the additive models of concentration addition and independent action to further characterize mixture responses. Negative interactions (antagonistic) were significant in 2 of the 6 mixtures tested, including cyfluthrin-bifenthrin and cyfluthrin-permethrin, but only on the acute 4-d lethality endpoint. In both cases mixture responses fell between the additive models of concentration addition and independent action. All other mixtures were additive across 4-d lethality, and bifenthrin-permethrin and cyfluthrin-permethrin were also additive in terms of subchronic 10-d lethality and sublethal responses. Environ Toxicol Chem 2016;35:2542-2549. © 2016 SETAC. © 2016 SETAC.

Improvement in precipitation-runoff model simulations by recalibration with basin-specific data, and subsequent model applications, Onondaga Lake Basin, Onondaga County, New York

USGS Publications Warehouse

Coon, William F.

2011-01-01

Simulation of streamflows in small subbasins was improved by adjusting model parameter values to match base flows, storm peaks, and storm recessions more precisely than had been done with the original model. Simulated recessional and low flows were either increased or decreased as appropriate for a given stream, and simulated peak flows generally were lowered in the revised model. The use of suspended-sediment concentrations rather than concentrations of the surrogate constituent, total suspended solids, resulted in increases in the simulated low-flow sediment concentrations and, in most cases, decreases in the simulated peak-flow sediment concentrations. Simulated orthophosphate concentrations in base flows generally increased but decreased for peak flows in selected headwater subbasins in the revised model. Compared with the original model, phosphorus concentrations simulated by the revised model were comparable in forested subbasins, generally decreased in developed and wetland-dominated subbasins, and increased in agricultural subbasins. A final revision to the model was made by the addition of the simulation of chloride (salt) concentrations in the Onondaga Creek Basin to help water-resource managers better understand the relative contributions of salt from multiple sources in this particular tributary. The calibrated revised model was used to (1) compute loading rates for the various land types that were simulated in the model, (2) conduct a watershed-management analysis that estimated the portion of the total load that was likely to be transported to Onondaga Lake from each of the modeled subbasins, (3) compute and assess chloride loads to Onondaga Lake from the Onondaga Creek Basin, and (4) simulate precolonization (forested) conditions in the basin to estimate the probable minimum phosphorus loads to the lake.

Abnormal olanzapine toxicokinetic profiles--population pharmacokinetic analysis.

PubMed

Tylutki, Zofia; Jawień, Wojciech; Ciszowski, Krzysztof; Wilimowska, Jolanta; Anand, Jacek Sein

2015-01-01

Olanzapine is widely used in the treatment of schizophrenia and it is becoming more frequently responsible for overdoses. Standard pharmacokinetic models do not fit to the toxic concentration data. The aim of present study is to investigate the reasons for an abnormal olanzapine plasma concentration time curve in the range of toxic concentrations. Two hypotheses were verified: entering the enterohepatic cycle, and drug deposition and its desorption from activated charcoal used for gastrointestinal decontamination. One-hundred thirty-five plasma concentration data from 21 patients hospitalized for acute olanzapine poisoning were analyzed with the use of the population pharmacokinetic approach. A non-linear mixed-effects modeling approach with Monolix 4.3.1 was employed. A model assuming gallbladder emptying at irregular intervals was developed. Also, a model that describes desorption of olanzapine from the charcoal surface, in which the dose is divided into two absorbed fractions, was constructed. The analysis has found gastrointestinal decontamination and previous olanzapine treatment, as the significant covariates for toxicokinetic parameters of olanzapine. Our study provides interesting models for investigation of toxic concentration of olanzapine, which may also be used as the basis for further model development for other drugs as well. The investigated population was not large enough to reliably confirm any of the proposed models. It would be well worth continuing this study with more substantial data. Also, any additional information about olanzapine metabolite concentration could be vital.

Stability of commercial glucanase and β-glucosidase preparations under hydrolysis conditions.

PubMed

Rosales-Calderon, Oscar; Trajano, Heather L; Duff, Sheldon J B

2014-01-01

The cost of enzymes makes enzymatic hydrolysis one of the most expensive steps in the production of lignocellulosic ethanol. Diverse studies have used commercial enzyme cocktails assuming that change in total protein concentration during hydrolysis was solely due to adsorption of endo- and exoglucanases onto the substrate. Given the sensitivity of enzymes and proteins to media conditions this assumption was tested by evaluating and modeling the protein concentration of commercial cocktails at hydrolysis conditions. In the absence of solid substrate, the total protein concentration of a mixture of Celluclast 1.5 L and Novozyme 188 decreased by as much as 45% at 50 °C after 4 days. The individual cocktails as well as a mixture of both were stable at 20 °C. At 50 °C, the protein concentration of Celluclast 1.5 was relatively constant but Novozyme 188 decreased by as much as 77%. It was hypothesized that Novozyme 188 proteins suffer a structural change at 50 °C which leads to protein aggregation and precipitation. Lyophilized β-glucosidase (P-β-glucosidase) at 50 °C exhibited an aggregation rate which was successfully modeled using first order kinetics (R (2) = 0.97). By incorporating the possible presence of chaperone proteins in Novozyme 188, the protein aggregation observed for this cocktail was successfully modeled (R (2) = 0.96). To accurately model the increasing protein stability observed at high cocktail loadings, the model was modified to include the presence of additives in the cocktail (R (2) = 0.98). By combining the measurement of total protein concentration with the proposed Novozyme 188 protein aggregation model, the endo- and exoglucanases concentration in the solid and liquid phases during hydrolysis can be more accurately determined. This methodology can be applied to various systems leading to optimization of enzyme loading by minimizing the excess of endo- and exoglucanases. In addition, the monitoring of endo- and exoglucanases concentrations can be used to build mass balances of enzyme recycling processes and to techno-economically evaluate the viability of enzyme recycling.

Stability of commercial glucanase and β-glucosidase preparations under hydrolysis conditions

PubMed Central

Rosales-Calderon, Oscar; Duff, Sheldon J.B.

2014-01-01

The cost of enzymes makes enzymatic hydrolysis one of the most expensive steps in the production of lignocellulosic ethanol. Diverse studies have used commercial enzyme cocktails assuming that change in total protein concentration during hydrolysis was solely due to adsorption of endo- and exoglucanases onto the substrate. Given the sensitivity of enzymes and proteins to media conditions this assumption was tested by evaluating and modeling the protein concentration of commercial cocktails at hydrolysis conditions. In the absence of solid substrate, the total protein concentration of a mixture of Celluclast 1.5 L and Novozyme 188 decreased by as much as 45% at 50 °C after 4 days. The individual cocktails as well as a mixture of both were stable at 20 °C. At 50 °C, the protein concentration of Celluclast 1.5 was relatively constant but Novozyme 188 decreased by as much as 77%. It was hypothesized that Novozyme 188 proteins suffer a structural change at 50 °C which leads to protein aggregation and precipitation. Lyophilized β-glucosidase (P-β-glucosidase) at 50 °C exhibited an aggregation rate which was successfully modeled using first order kinetics (R2 = 0.97). By incorporating the possible presence of chaperone proteins in Novozyme 188, the protein aggregation observed for this cocktail was successfully modeled (R2 = 0.96). To accurately model the increasing protein stability observed at high cocktail loadings, the model was modified to include the presence of additives in the cocktail (R2 = 0.98). By combining the measurement of total protein concentration with the proposed Novozyme 188 protein aggregation model, the endo- and exoglucanases concentration in the solid and liquid phases during hydrolysis can be more accurately determined. This methodology can be applied to various systems leading to optimization of enzyme loading by minimizing the excess of endo- and exoglucanases. In addition, the monitoring of endo- and exoglucanases concentrations can be used to build mass balances of enzyme recycling processes and to techno-economically evaluate the viability of enzyme recycling. PMID:24949230

Probability density function of non-reactive solute concentration in heterogeneous porous formations.

PubMed

Bellin, Alberto; Tonina, Daniele

2007-10-30

Available models of solute transport in heterogeneous formations lack in providing complete characterization of the predicted concentration. This is a serious drawback especially in risk analysis where confidence intervals and probability of exceeding threshold values are required. Our contribution to fill this gap of knowledge is a probability distribution model for the local concentration of conservative tracers migrating in heterogeneous aquifers. Our model accounts for dilution, mechanical mixing within the sampling volume and spreading due to formation heterogeneity. It is developed by modeling local concentration dynamics with an Ito Stochastic Differential Equation (SDE) that under the hypothesis of statistical stationarity leads to the Beta probability distribution function (pdf) for the solute concentration. This model shows large flexibility in capturing the smoothing effect of the sampling volume and the associated reduction of the probability of exceeding large concentrations. Furthermore, it is fully characterized by the first two moments of the solute concentration, and these are the same pieces of information required for standard geostatistical techniques employing Normal or Log-Normal distributions. Additionally, we show that in the absence of pore-scale dispersion and for point concentrations the pdf model converges to the binary distribution of [Dagan, G., 1982. Stochastic modeling of groundwater flow by unconditional and conditional probabilities, 2, The solute transport. Water Resour. Res. 18 (4), 835-848.], while it approaches the Normal distribution for sampling volumes much larger than the characteristic scale of the aquifer heterogeneity. Furthermore, we demonstrate that the same model with the spatial moments replacing the statistical moments can be applied to estimate the proportion of the plume volume where solute concentrations are above or below critical thresholds. Application of this model to point and vertically averaged bromide concentrations from the first Cape Cod tracer test and to a set of numerical simulations confirms the above findings and for the first time it shows the superiority of the Beta model to both Normal and Log-Normal models in interpreting field data. Furthermore, we show that assuming a-priori that local concentrations are normally or log-normally distributed may result in a severe underestimate of the probability of exceeding large concentrations.

Environmental factors and flow paths related to Escherichia coli concentrations at two beaches on Lake St. Clair, Michigan, 2002–2005

USGS Publications Warehouse

Holtschlag, David J.; Shively, Dawn; Whitman, Richard L.; Haack, Sheridan K.; Fogarty, Lisa R.

2008-01-01

Regression analyses and hydrodynamic modeling were used to identify environmental factors and flow paths associated with Escherichia coli (E. coli) concentrations at Memorial and Metropolitan Beaches on Lake St. Clair in Macomb County, Mich. Lake St. Clair is part of the binational waterway between the United States and Canada that connects Lake Huron with Lake Erie in the Great Lakes Basin. Linear regression, regression-tree, and logistic regression models were developed from E. coli concentration and ancillary environmental data. Linear regression models on log10 E. coli concentrations indicated that rainfall prior to sampling, water temperature, and turbidity were positively associated with bacteria concentrations at both beaches. Flow from Clinton River, changes in water levels, wind conditions, and log10 E. coli concentrations 2 days before or after the target bacteria concentrations were statistically significant at one or both beaches. In addition, various interaction terms were significant at Memorial Beach. Linear regression models for both beaches explained only about 30 percent of the variability in log10 E. coli concentrations. Regression-tree models were developed from data from both Memorial and Metropolitan Beaches but were found to have limited predictive capability in this study. The results indicate that too few observations were available to develop reliable regression-tree models. Linear logistic models were developed to estimate the probability of E. coli concentrations exceeding 300 most probable number (MPN) per 100 milliliters (mL). Rainfall amounts before bacteria sampling were positively associated with exceedance probabilities at both beaches. Flow of Clinton River, turbidity, and log10 E. coli concentrations measured before or after the target E. coli measurements were related to exceedances at one or both beaches. The linear logistic models were effective in estimating bacteria exceedances at both beaches. A receiver operating characteristic (ROC) analysis was used to determine cut points for maximizing the true positive rate prediction while minimizing the false positive rate. A two-dimensional hydrodynamic model was developed to simulate horizontal current patterns on Lake St. Clair in response to wind, flow, and water-level conditions at model boundaries. Simulated velocity fields were used to track hypothetical massless particles backward in time from the beaches along flow paths toward source areas. Reverse particle tracking for idealized steady-state conditions shows changes in expected flow paths and traveltimes with wind speeds and directions from 24 sectors. The results indicate that three to four sets of contiguous wind sectors have similar effects on flow paths in the vicinity of the beaches. In addition, reverse particle tracking was used for transient conditions to identify expected flow paths for 10 E. coli sampling events in 2004. These results demonstrate the ability to track hypothetical particles from the beaches, backward in time, to likely source areas. This ability, coupled with a greater frequency of bacteria sampling, may provide insight into changes in bacteria concentrations between source and sink areas.

Do Responses to Different Anthropogenic Forcings Add Linearly in Climate Models?

NASA Technical Reports Server (NTRS)

Marvel, Kate; Schmidt, Gavin A.; Shindell, Drew; Bonfils, Celine; LeGrande, Allegra N.; Nazarenko, Larissa; Tsigaridis, Kostas

2015-01-01

Many detection and attribution and pattern scaling studies assume that the global climate response to multiple forcings is additive: that the response over the historical period is statistically indistinguishable from the sum of the responses to individual forcings. Here, we use the NASA Goddard Institute for Space Studies (GISS) and National Center for Atmospheric Research Community Climate System Model (CCSM) simulations from the CMIP5 archive to test this assumption for multi-year trends in global-average, annual-average temperature and precipitation at multiple timescales. We find that responses in models forced by pre-computed aerosol and ozone concentrations are generally additive across forcings; however, we demonstrate that there are significant nonlinearities in precipitation responses to di?erent forcings in a configuration of the GISS model that interactively computes these concentrations from precursor emissions. We attribute these to di?erences in ozone forcing arising from interactions between forcing agents. Our results suggest that attribution to specific forcings may be complicated in a model with fully interactive chemistry and may provide motivation for other modeling groups to conduct further single-forcing experiments.

Do responses to different anthropogenic forcings add linearly in climate models?

DOE PAGES

Marvel, Kate; Schmidt, Gavin A.; Shindell, Drew; ...

2015-10-14

Many detection and attribution and pattern scaling studies assume that the global climate response to multiple forcings is additive: that the response over the historical period is statistically indistinguishable from the sum of the responses to individual forcings. Here, we use the NASA Goddard Institute for Space Studies (GISS) and National Center for Atmospheric Research Community Climate System Model (CCSM4) simulations from the CMIP5 archive to test this assumption for multi-year trends in global-average, annual-average temperature and precipitation at multiple timescales. We find that responses in models forced by pre-computed aerosol and ozone concentrations are generally additive across forcings. However,more » we demonstrate that there are significant nonlinearities in precipitation responses to different forcings in a configuration of the GISS model that interactively computes these concentrations from precursor emissions. We attribute these to differences in ozone forcing arising from interactions between forcing agents. Lastly, our results suggest that attribution to specific forcings may be complicated in a model with fully interactive chemistry and may provide motivation for other modeling groups to conduct further single-forcing experiments.« less

Pattern Recognition Algorithm for High-Sensitivity Odorant Detection in Unknown Environments

NASA Technical Reports Server (NTRS)

Duong, Tuan A.

2012-01-01

In a realistic odorant detection application environment, the collected sensory data is a mix of unknown chemicals with unknown concentrations and noise. The identification of the odorants among these mixtures is a challenge in data recognition. In addition, deriving their individual concentrations in the mix is also a challenge. A deterministic analytical model was developed to accurately identify odorants and calculate their concentrations in a mixture with noisy data.

Leaching of plastic additives to marine organisms.

PubMed

Koelmans, Albert A; Besseling, Ellen; Foekema, Edwin M

2014-04-01

It is often assumed that ingestion of microplastics by aquatic species leads to increased exposure to plastic additives. However, experimental data or model based evidence is lacking. Here we assess the potential of leaching of nonylphenol (NP) and bisphenol A (BPA) in the intestinal tracts of Arenicola marina (lugworm) and Gadus morhua (North Sea cod). We use a biodynamic model that allows calculations of the relative contribution of plastic ingestion to total exposure of aquatic species to chemicals residing in the ingested plastic. Uncertainty in the most crucial parameters is accounted for by probabilistic modeling. Our conservative analysis shows that plastic ingestion by the lugworm yields NP and BPA concentrations that stay below the lower ends of global NP and BPA concentration ranges, and therefore are not likely to constitute a relevant exposure pathway. For cod, plastic ingestion appears to be a negligible pathway for exposure to NP and BPA. Copyright © 2013 Elsevier Ltd. All rights reserved.

Radical chemistry at a rural site (Wangdu) in the North China Plain: observation and model calculations of OH, HO2 and RO2 radicals

NASA Astrophysics Data System (ADS)

Tan, Zhaofeng; Fuchs, Hendrik; Lu, Keding; Hofzumahaus, Andreas; Bohn, Birger; Broch, Sebastian; Dong, Huabin; Gomm, Sebastian; Häseler, Rolf; He, Lingyan; Holland, Frank; Li, Xin; Liu, Ying; Lu, Sihua; Rohrer, Franz; Shao, Min; Wang, Baolin; Wang, Ming; Wu, Yusheng; Zeng, Limin; Zhang, Yinsong; Wahner, Andreas; Zhang, Yuanhang

2017-01-01

A comprehensive field campaign was carried out in summer 2014 in Wangdu, located in the North China Plain. A month of continuous OH, HO2 and RO2 measurements was achieved. Observations of radicals by the laser-induced fluorescence (LIF) technique revealed daily maximum concentrations between (5-15) × 106 cm-3, (3-14) × 108 cm-3 and (3-15) × 108 cm-3 for OH, HO2 and RO2, respectively. Measured OH reactivities (inverse OH lifetime) were 10 to 20 s-1 during daytime. The chemical box model RACM 2, including the Leuven isoprene mechanism (LIM), was used to interpret the observed radical concentrations. As in previous field campaigns in China, modeled and measured OH concentrations agree for NO mixing ratios higher than 1 ppbv, but systematic discrepancies are observed in the afternoon for NO mixing ratios of less than 300 pptv (the model-measurement ratio is between 1.4 and 2 in this case). If additional OH recycling equivalent to 100 pptv NO is assumed, the model is capable of reproducing the observed OH, HO2 and RO2 concentrations for conditions of high volatile organic compound (VOC) and low NOx concentrations. For HO2, good agreement is found between modeled and observed concentrations during day and night. In the case of RO2, the agreement between model calculations and measurements is good in the late afternoon when NO concentrations are below 0.3 ppbv. A significant model underprediction of RO2 by a factor of 3 to 5 is found in the morning at NO concentrations higher than 1 ppbv, which can be explained by a missing RO2 source of 2 ppbv h-1. As a consequence, the model underpredicts the photochemical net ozone production by 20 ppbv per day, which is a significant portion of the daily integrated ozone production (110 ppbv) derived from the measured HO2 and RO2. The additional RO2 production from the photolysis of ClNO2 and missing reactivity can explain about 10 % and 20 % of the discrepancy, respectively. The underprediction of the photochemical ozone production at high NOx found in this study is consistent with the results from other field campaigns in urban environments, which underlines the need for better understanding of the peroxy radical chemistry for high NOx conditions.

Comparative study on ATR-FTIR calibration models for monitoring solution concentration in cooling crystallization

NASA Astrophysics Data System (ADS)

Zhang, Fangkun; Liu, Tao; Wang, Xue Z.; Liu, Jingxiang; Jiang, Xiaobin

2017-02-01

In this paper calibration model building based on using an ATR-FTIR spectroscopy is investigated for in-situ measurement of the solution concentration during a cooling crystallization process. The cooling crystallization of L-glutamic Acid (LGA) as a case is studied here. It was found that using the metastable zone (MSZ) data for model calibration can guarantee the prediction accuracy for monitoring the operating window of cooling crystallization, compared to the usage of undersaturated zone (USZ) spectra for model building as traditionally practiced. Calibration experiments were made for LGA solution under different concentrations. Four candidate calibration models were established using different zone data for comparison, by using a multivariate partial least-squares (PLS) regression algorithm for the collected spectra together with the corresponding temperature values. Experiments under different process conditions including the changes of solution concentration and operating temperature were conducted. The results indicate that using the MSZ spectra for model calibration can give more accurate prediction of the solution concentration during the crystallization process, while maintaining accuracy in changing the operating temperature. The primary reason of prediction error was clarified as spectral nonlinearity for in-situ measurement between USZ and MSZ. In addition, an LGA cooling crystallization experiment was performed to verify the sensitivity of these calibration models for monitoring the crystal growth process.

Sexual difference in PCB concentrations of coho salmon (Oncorhynchus kisutch)

USGS Publications Warehouse

Madenjian, Charles P.; Schrank, Candy S.; Begnoche, Linda J.; Elliott, Robert F.; Quintal, Richard T.

2010-01-01

We determined polychlorinated biphenyl (PCB) concentrations in 35 female coho salmon (Oncorhynchus kisutch) and 60 male coho salmon caught in Lake Michigan (Michigan and Wisconsin, United States) during the fall of 1994 and 1995. In addition, we determined PCB concentrations in the skin-on fillets of 26 female and 19 male Lake Michigan coho salmon caught during the fall of 2004 and 2006. All coho salmon were age-2 fish. These fish were caught prior to spawning, and therefore release of eggs could not account for sexual differences in PCB concentrations because female coho salmon spawn only once during their lifetime. To investigate whether gross growth efficiency (GGE) differed between the sexes, we applied bioenergetics modeling. Results showed that, on average, males were 19% higher in PCB concentration than females, based on the 1994–1995 dataset. Similarly, males averaged a 20% higher PCB concentration in their skin-on fillets compared with females. According to the bioenergetics modeling results, GGE of adult females was less than 1% higher than adult male GGE. Thus, bioenergetics modeling could not explain the 20% higher PCB concentration exhibited by the males. Nonetheless, a sexual difference in GGE remained a plausible explanation for the sexual difference in PCB concentrations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kitagawa, Norihito; Oda, Mayuko; Nobutaka, I.

Although amitriptyline has gained attention as a potent local anesthetic, recent animal studies showed that it can cause irreversible neural impairment. We hypothesized that nerve membrane disruption caused by solubilization, a common detergent property, accounted for amitriptyline neurotoxicity. We used a two-phase approach to test our hypothesis. Firstly, we determined (1) the molecular aggregation concentration of amitriptyline (2) the concentration of amitriptyline that disrupts artificial lipid membranes and (3) the concentration of amitriptyline that causes hemolysis. Secondly, we compared these levels with neurotoxic concentrations determined from assessment in a rat model of spinal anesthesia using changes in cutaneous stimulus thresholdmore » (CST). Amitriptyline concentrations that caused molecular aggregation, model membrane disruption and hemolysis were 0.46%, 0.35% and 0.3%, respectively. Animal study showed a significant increase in CST at {>=} 0.3% of amitriptyline, indicating neurological impairment. Since amitriptyline caused model membrane disruption and hemolysis at the molecular aggregation concentration, solubilization plays a role in the destruction of artificial membranes and erythrocytes. Furthermore, these concentrations are also in good agreement with the minimum concentration causing neurological injury. Therefore, while additional studies, including histopathology, are necessary to clarify this observation, amitriptyline neurotoxicity appears to be associated with its detergent nature.« less

Steady state phosphorus mass balance model during hemodialysis based on a pseudo one-compartment kinetic model.

PubMed

Leypoldt, John K; Agar, Baris U; Akonur, Alp; Gellens, Mary E; Culleton, Bruce F

2012-11-01

Mathematical models of phosphorus kinetics and mass balance during hemodialysis are in early development. We describe a theoretical phosphorus steady state mass balance model during hemodialysis based on a novel pseudo one-compartment kinetic model. The steady state mass balance model accounted for net intestinal absorption of phosphorus and phosphorus removal by both dialysis and residual kidney function. Analytical mathematical solutions were derived to describe time-dependent intradialytic and interdialytic serum phosphorus concentrations assuming hemodialysis treatments were performed symmetrically throughout a week. Results from the steady state phosphorus mass balance model are described for thrice weekly hemodialysis treatment prescriptions only. The analysis predicts 1) a minimal impact of dialyzer phosphorus clearance on predialysis serum phosphorus concentration using modern, conventional hemodialysis technology, 2) variability in the postdialysis-to-predialysis phosphorus concentration ratio due to differences in patient-specific phosphorus mobilization, and 3) the importance of treatment time in determining the predialysis serum phosphorus concentration. We conclude that a steady state phosphorus mass balance model can be developed based on a pseudo one-compartment kinetic model and that predictions from this model are consistent with previous clinical observations. The predictions from this mass balance model are theoretical and hypothesis-generating only; additional prospective clinical studies will be required for model confirmation.

Bacterial degradation of acetone in an outdoor model stream

USGS Publications Warehouse

Rathbun, R.E.; Stephens, D.W.; Tai, D.Y.

1993-01-01

Diurnal variations of the acetone concentration in an outdoor model stream were measured with and without a nitrate supplement to determine if the nitrate supplement would stimulate bacterial degradation of the acetone. Acetone loss coefficients were computed from the diurnal data using a fitting procedure based on a Lagrangian particle model. The coefficients indicated that bacterial degradation of the acetone was occurring in the downstream part of the stream during the nitrate addition. However, the acetone concentrations stabilized at values considerably above the limit of detection for acetone determination, in contrast to laboratory respirometer studies where the acetone concentration decreased rapidly to less than the detection limit, once bacterial acclimation to the acetone had occurred. One possible explanation for the difference in behavior was the limited 6-hour residence time of the acetone in the model stream.

Influence of ingested ethanol on Photofrin clearance in mice

NASA Astrophysics Data System (ADS)

Montague, Donna; Fink, Louis; Stone, Angie; Flock, Stephen T.

1993-06-01

A series of experiments have been undertaken to ascertain the influence of dietary additives on the clearance of Photofrin. Post-treatment cutaneous photosensitivity continues to be a significant side effect of photodynamic therapy (PDT) in humans. Cutaneous photosensitivity in humans is evidenced by erythema and edema in exposed areas. Murine models were chosen to investigate the differences in cutaneous photosensitivity as measured by footpad thickness in the presence or absence of dietary additives. Additionally, radiation induced fibrosarcoma (RIF) cells were implanted into the subcutaneous space on the dorsal aspect of the foot. In this case, the effect of PDT on tumor growth kinetics was assumed to be proportional to Photofrin concentration. Photofrin concentrations in tumors were measured by HPLC. Serum levels for dietary additives were obtained where analytical methods were available. Ingested ethanol increased the clearance rate of Photofrin as demonstrated by measurements of Photofrin tumor concentration and by failure of RIF tumor to respond to PDT in groups treated with ethanol compared to controls.

COSIM: A Finite-Difference Computer Model to Predict Ternary Concentration Profiles Associated with Oxidation and Interdiffusion of Overlay-Coated Substrates

NASA Technical Reports Server (NTRS)

Nesbitt, James A.

2000-01-01

A finite-difference computer program (COSIM) has been written which models the one-dimensional, diffusional transport associated with high-temperature oxidation and interdiffusion of overlay-coated substrates. The program predicts concentration profiles for up to three elements in the coating and substrate after various oxidation exposures. Surface recession due to solute loss is also predicted. Ternary cross terms and concentration-dependent diffusion coefficients are taken into account. The program also incorporates a previously-developed oxide growth and spalling model to simulate either isothermal or cyclic oxidation exposures. In addition to predicting concentration profiles after various oxidation exposures, the program can also be used to predict coating fife based on a concentration dependent failure criterion (e.g., surface solute content drops to two percent). The computer code, written in an extension of FORTRAN 77, employs numerous subroutines to make the program flexible and easily modifiable to other coating oxidation problems.

Engineering and Modeling Carbon Nanofiller-Based Scaffolds for Tissue Regeneration

NASA Astrophysics Data System (ADS)

Al Habis, Nuha Hamad

Conductive biopolymers are starting to emerge as potential scaffolds of the future. These scaffolds exhibit some unique properties such as inherent conductivity, mechanical and surface properties. Traditionally, a conjugated polymer is used to constitute a conductive network. An alternative method currently being used is nanofillers as additives in the polymer. In this dissertation, we fabricated an intelligent scaffold for use in tissue engineering applications. The main idea was to enhance the mechanical, electrical properties and cell growth of scaffolds by using distinct types of nanofillers such as graphene, carbon nanofiber and carbon black. We identified the optimal concentrations of nano-additive in both fibrous and film scaffolds to obtain the highest mechanical and electrical properties without neglecting any of them. Lastly, we investigated the performance of these scaffold with cell biology. To accomplish these tasks, we first studied the mechanical properties of the scaffold as a function of morphology, concentration and variety of carbon nanofillers. Results showed that there was a gradual increase of the modulus and the fracture strength while using carbon black, carbon nanofiber and graphene, due to the small and strong carbon-to-carbon bonds and the length of the interlayer spacing. Moreover, regardless of the fabrication method, there was an increase in mechanical properties as the concentration of nanofillers increased until a threshold of 7 wt% was reached for the nanofiller film scaffold and 1%wt for the fibrous scaffold. Experimental results of carbon black exhibited a good agreement when compared with data obtained using numerical approaches and analytical models, especially in the case of lower carbon black fractions. Second, we examined the influence of electrical properties of nanofillers based on the concentration and the geometry of carbon nanofillers in the polymer matrix using experimental and numerical simulation approaches. The experimental results showed an increase in conductivity as the amount of nanofiller concentration increased. And regardless of nanofiller type, the trend remained the same. The percolation threshold was around 4-5wt% of nano-additive with PCL and PAN matrices, respectively. However, at the same concentrations, conductivity was higher in graphene-based nanocomposites than for CNF and carbon black-based nanocomposites. The numerical modeling highlighted the effect of nanofillers as constructing a conductive network due to the aggregation phenomenon. The conductivity trend for carbon black and carbon nanofiber-based composites by the numerical simulation approach was similar to the experimental approach. Lastly, we studied the effect of these carbon nanocomposite-based scaffolds on the behavior of cell growth. The results showed that regardless of the scaffold shape (film or fiber) and the additive's type, when the concentration of nano-additives was increased, electrical conductivity and cell density increased also. For a given nano-additive concentration and type, cell density increased in the scaffolds with fiber shape vs. the film. Importantly, as the conductivity of the scaffolds increased, so did the cell density. Consequently, this study has highlighted the close relationship between electrical conductivity, cell density and scaffold orientation. An increase in conductivity can be achieved in two ways: by molecular orientation of the nanofillers or by the appropriate selection of nano-additives such as graphene and carbon nanofiber.

Waste Form and Indrift Colloids-Associated Radionuclide Concentrations: Abstraction and Summary

DOE Office of Scientific and Technical Information (OSTI.GOV)

R. Aguilar

This Model Report describes the analysis and abstractions of the colloids process model for the waste form and engineered barrier system components of the total system performance assessment calculations to be performed with the Total System Performance Assessment-License Application model. Included in this report is a description of (1) the types and concentrations of colloids that could be generated in the waste package from degradation of waste forms and the corrosion of the waste package materials, (2) types and concentrations of colloids produced from the steel components of the repository and their potential role in radionuclide transport, and (3) typesmore » and concentrations of colloids present in natural waters in the vicinity of Yucca Mountain. Additionally, attachment/detachment characteristics and mechanisms of colloids anticipated in the repository are addressed and discussed. The abstraction of the process model is intended to capture the most important characteristics of radionuclide-colloid behavior for use in predicting the potential impact of colloid-facilitated radionuclide transport on repository performance.« less

Quantifying cancer cell receptors with paired-agent fluorescent imaging: a novel method to account for tissue optical property effects

NASA Astrophysics Data System (ADS)

Sadeghipour, Negar; Davis, Scott C.; Tichauer, Kenneth M.

2018-02-01

Dynamic fluorescence imaging approaches can be used to estimate the concentration of cell surface receptors in vivo. Kinetic models are used to generate the final estimation by taking the targeted imaging agent concentration as a function of time. However, tissue absorption and scattering properties cause the final readout signal to be on a different scale than the real fluorescent agent concentration. In paired-agent imaging approaches, simultaneous injection of a suitable control imaging agent with a targeted one can account for non-specific uptake and retention of the targeted agent. Additionally, the signal from the control agent can be a normalizing factor to correct for tissue optical property differences. In this study, the kinetic model used for paired-agent imaging analysis (i.e., simplified reference tissue model) is modified and tested in simulation and experimental data in a way that accounts for the scaling correction within the kinetic model fit to the data to ultimately extract an estimate of the targeted biomarker concentration.

Potential grape-derived contributions to volatile ester concentrations in wine.

PubMed

Boss, Paul K; Pearce, Anthony D; Zhao, Yanjia; Nicholson, Emily L; Dennis, Eric G; Jeffery, David W

2015-04-29

Grape composition affects wine flavour and aroma not only through varietal compounds, but also by influencing the production of volatile compounds by yeast. C9 and C12 compounds that potentially influence ethyl ester synthesis during fermentation were studied using a model grape juice medium. It was shown that the addition of free fatty acids, their methyl esters or acyl-carnitine and acyl-amino acid conjugates can increase ethyl ester production in fermentations. The stimulation of ethyl ester production above that of the control was apparent when lower concentrations of the C9 compounds were added to the model musts compared to the C12 compounds. Four amino acids, which are involved in CoA biosynthesis, were also added to model grape juice medium in the absence of pantothenate to test their ability to influence ethyl and acetate ester production. β-Alanine was the only one shown to increase the production of ethyl esters, free fatty acids and acetate esters. The addition of 1 mg∙L(-1) β-alanine was enough to stimulate production of these compounds and addition of up to 100 mg∙L(-1) β-alanine had no greater effect. The endogenous concentrations of β-alanine in fifty Cabernet Sauvignon grape samples exceeded the 1 mg∙L(-1) required for the stimulatory effect on ethyl and acetate ester production observed in this study.

Interactions and Toxicity of Cu-Zn mixtures to Hordeum vulgare in Different Soils Can Be Rationalized with Bioavailability-Based Prediction Models.

PubMed

Qiu, Hao; Versieren, Liske; Rangel, Georgina Guzman; Smolders, Erik

2016-01-19

Soil contamination with copper (Cu) is often associated with zinc (Zn), and the biological response to such mixed contamination is complex. Here, we investigated Cu and Zn mixture toxicity to Hordeum vulgare in three different soils, the premise being that the observed interactions are mainly due to effects on bioavailability. The toxic effect of Cu and Zn mixtures on seedling root elongation was more than additive (i.e., synergism) in soils with high and medium cation-exchange capacity (CEC) but less than additive (antagonism) in a low-CEC soil. This was found when we expressed the dose as the conventional total soil concentration. In contrast, antagonism was found in all soils when we expressed the dose as free-ion activities in soil solution, indicating that there is metal-ion competition for binding to the plant roots. Neither a concentration addition nor an independent action model explained mixture effects, irrespective of the dose expressions. In contrast, a multimetal BLM model and a WHAM-Ftox model successfully explained the mixture effects across all soils and showed that bioavailability factors mainly explain the interactions in soils. The WHAM-Ftox model is a promising tool for the risk assessment of mixed-metal contamination in soils.

A Comparison of Mathematical Models of Fish Mercury Concentration as a Function of Atmospheric Mercury Deposition Rate and Watershed Characteristics

NASA Astrophysics Data System (ADS)

Smith, R. A.; Moore, R. B.; Shanley, J. B.; Miller, E. K.; Kamman, N. C.; Nacci, D.

2009-12-01

Mercury (Hg) concentrations in fish and aquatic wildlife are complex functions of atmospheric Hg deposition rate, terrestrial and aquatic watershed characteristics that influence Hg methylation and export, and food chain characteristics determining Hg bioaccumulation. Because of the complexity and incomplete understanding of these processes, regional-scale models of fish tissue Hg concentration are necessarily empirical in nature, typically constructed through regression analysis of fish tissue Hg concentration data from many sampling locations on a set of potential explanatory variables. Unless the data sets are unusually long and show clear time trends, the empirical basis for model building must be based solely on spatial correlation. Predictive regional scale models are highly useful for improving understanding of the relevant biogeochemical processes, as well as for practical fish and wildlife management and human health protection. Mechanistically, the logical arrangement of explanatory variables is to multiply each of the individual Hg source terms (e.g. dry, wet, and gaseous deposition rates, and residual watershed Hg) for a given fish sampling location by source-specific terms pertaining to methylation, watershed transport, and biological uptake for that location (e.g. SO4 availability, hill slope, lake size). This mathematical form has the desirable property that predicted tissue concentration will approach zero as all individual source terms approach zero. One complication with this form, however, is that it is inconsistent with the standard linear multiple regression equation in which all terms (including those for sources and physical conditions) are additive. An important practical disadvantage of a model in which the Hg source terms are additive (rather than multiplicative) with their modifying factors is that predicted concentration is not zero when all sources are zero, making it unreliable for predicting the effects of large future reductions in Hg deposition. In this paper we compare the results of using several different linear and non-linear models in an analysis of watershed and fish Hg data for 450 New England lakes. The differences in model results pertain to both their utility in interpreting methylation and export processes as well as in fisheries management.

A physiologically based pharmacokinetic model for developmental exposure to BDE-47 in rats

DOE Office of Scientific and Technical Information (OSTI.GOV)

Emond, Claude, E-mail: claude.emond@umontreal.c; BioSimulation Consulting Inc., Newark, DE 19711; Raymer, James H.

2010-02-01

Polybrominated diphenyl ethers (PBDEs) are used commercially as additive flame retardants and have been shown to transfer into environmental compartments, where they have the potential to bioaccumulate in wildlife and humans. Of the 209 possible PBDEs, 2,2',4,4'-tetrabromodiphenyl ether (BDE-47) is usually the dominant congener found in human blood and milk samples. BDE-47 has been shown to have endocrine activity and produce developmental, reproductive, and neurotoxic effects. The objective of this study was to develop a physiologically based pharmacokinetic (PBPK) model for BDE-47 in male and female (pregnant and non-pregnant) adult rats to facilitate investigations of developmental exposure. This model consistsmore » of eight compartments: liver, brain, adipose tissue, kidney, placenta, fetus, blood, and the rest of the body. Concentrations of BDE-47 from the literature and from maternal-fetal pharmacokinetic studies conducted at RTI International were used to parameterize and evaluate the model. The results showed that the model simulated BDE-47 tissue concentrations in adult male, maternal, and fetal compartments within the standard deviations of the experimental data. The model's ability to estimate BDE-47 concentrations in the fetus after maternal exposure will be useful to design in utero exposure/effect studies. This PBPK model is the first one designed for any PBDE pharmaco/toxicokinetic description. The next steps will be to expand this model to simulate BDE-47 pharmacokinetics and distributions across species (mice), and then extrapolate it to humans. After mouse and human model development, additional PBDE congeners will be incorporated into the model and simulated as a mixture.« less

Eigenvector Spatial Filtering Regression Modeling of Ground PM2.5 Concentrations Using Remotely Sensed Data.

PubMed

Zhang, Jingyi; Li, Bin; Chen, Yumin; Chen, Meijie; Fang, Tao; Liu, Yongfeng

2018-06-11

This paper proposes a regression model using the Eigenvector Spatial Filtering (ESF) method to estimate ground PM 2.5 concentrations. Covariates are derived from remotely sensed data including aerosol optical depth, normal differential vegetation index, surface temperature, air pressure, relative humidity, height of planetary boundary layer and digital elevation model. In addition, cultural variables such as factory densities and road densities are also used in the model. With the Yangtze River Delta region as the study area, we constructed ESF-based Regression (ESFR) models at different time scales, using data for the period between December 2015 and November 2016. We found that the ESFR models effectively filtered spatial autocorrelation in the OLS residuals and resulted in increases in the goodness-of-fit metrics as well as reductions in residual standard errors and cross-validation errors, compared to the classic OLS models. The annual ESFR model explained 70% of the variability in PM 2.5 concentrations, 16.7% more than the non-spatial OLS model. With the ESFR models, we performed detail analyses on the spatial and temporal distributions of PM 2.5 concentrations in the study area. The model predictions are lower than ground observations but match the general trend. The experiment shows that ESFR provides a promising approach to PM 2.5 analysis and prediction.

2015 Advanced Site Investigation and Monitoring Report Riverton, Wyoming, Processing Site September 2016

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frazier, William; Campbell, Sam

The U.S. Department of Energy conducted initial groundwater characterization of the Riverton, Wyoming, Processing Site in the 1990s. The characterization culminated in a Site Observational Work Plan in 1998 that recommended a natural flushing compliance strategy. Results of verification monitoring indicated that natural flushing was generally progressing as expected until June 2010, when significant increases in contaminant concentrations were measured in several monitoring wells downgradient of the site after the area flooded. In response to the unexpected results following the flood, an enhanced characterization of the surficial aquifer was conducted in 2012, which included installation of 103 boreholes along ninemore » transects with a Geoprobe, collection of 103 water samples and 65 soil samples, laboratory tests on the soil samples, and additional groundwater modeling. This advanced site investigation report summarizes additional investigation in 2015 through the use of backhoe trenching, sonic drilling, multilevel monitoring wells, direct-push drilling, and temporary well points to collect soil and groundwater samples. Additional surface water measurements were made included the installation of a stilling well and the measurement of stream elevation along the Wind River to approximate upgradient groundwater heads. Groundwater sampling included the addition of geochemical constituents and isotopes that have not been sampled in the past to better understand post-flood conditions and the possibility of additional or ongoing contaminant sources. This sampling was performed to (1) better define the contaminant plumes, (2) verify the occurrence of persistent secondary contaminant sources, (3) better understand the reason for the contaminant spikes after a 2010 flood, and (4) assess contaminant plume stagnation near the Little Wind River. This report provides data analyses and interpretations for the 2015 site investigation that addresses these issues and provides recommendations for future efforts. Observations from trenches and sonic drilling indicate the general lithology of the shallow, unconsolidated sediments consists of a silt zone at the surface that ranges from 2.5 to 4.8 feet below ground surface, underlain by sand and gravel, underlain by the top of the weathered bedrock (Wind River Formation). Soil data from trenches and sonic drilling indicate (1) elevated concentrations of several constituents in the silt zone, likely due to the formation of evaporites, (2) uranium is the only measured element that appears to be concentrated in the silt over the groundwater contaminant plume, (3) in the former tailings impoundment area, there may be a thin unsaturated zone with elevated uranium in the native material just below the fill, (4) in the former tailings impoundment area, slightly higher uranium concentrations occur in the underlying saturated sand and gravel, and (5) several bedrock samples have a unique geochemical signature, generally related to a higher silt content. Assessment of groundwater flow included measuring river elevations along the Wind River and installing the temporary well points adjacent to the Little Wind River that provided additional data points to refine contours for water table elevations. These data confirm past interpretations of groundwater flow to the southeast across the site toward the Little Wind River. Hydraulic head elevations between paired surficial and semiconfined aquifer wells indicate variable vertical gradients across the site with the potential for upward and downward flow. Additional direct-push drilling and groundwater sampling confirmed the contaminant plume configuration, but it also revealed a low-sulfate-concentration zone at the edge of the former tailings impoundment. Temporary well points provided better definition of plume concentrations at the bank of the Little Wind River, and data from these wells indicate plume discharge to the river. Additional sampling in an area southwest of the plume that had elevated uranium groundwater concentrations in the past did not have any uranium concentrations above the U.S. Environmental Protection Agency maximum concentration limit for uranium. Results from multilevel monitoring wells indicate some geochemical differences with depth, but overall concentrations are similar to those in nearby conventional monitoring wells in the long-term monitoring program. Geochemistry data from these multilevel monitoring wells confirm the general increase in contaminant concentrations toward the river and toward the plume centerline for chloride, sulfate, and uranium but highlight geochemical controls on calcium. Iron data indicate slightly reducing conditions, especially near water table and bedrock surfaces, with more oxidizing conditions in the middle of the sand and gravel. Uranium activity ratios (234U/238U) confirm the uranium plume in the surficial aquifer as being mill related, and the area to the southwest outside the plume as natural, non-mill related. In the semiconfined aquifer, evidence of aquifer connection and impacts from the mill is inconclusive. Values of δD and δ 18O suggest water is derived from different sources and tritium data confirm that the semiconfined aquifer water is generally older than the surficial aquifer water. However, these data do indicate some groundwater communication from the surficial aquifer into the semiconfined aquifer, which resulted in δD and δ 18O and tritium values in the semiconfined aquifer that are more similar to those in the surficial aquifer. Values of δ 34S sulfate in the semiconfined aquifer combined with sulfate concentrations indicate the potential for some mill- related sulfate in the semiconfined aquifer, albeit limited to an area near and beneath the former tailings impoundment. Uranium and molybdenum concentrations in the semiconfined aquifer are below groundwater standards in all wells. However, the elevated molybdenum concentrations at one semiconfined aquifer well underneath the former tailings impoundment suggests a mill- derived source for the uranium and molybdenum in that well. It is possible that aquifer cross- communication occurred when the tailings impoundment was active and created a higher head. Current cross-communication appears unlikely given the large differences in tritium values and an upward hydraulic head at this location. Nine domestic wells are located within the institutional control boundary (eight in the confined aquifer and one in the semiconfined aquifer). Uranium and molybdenum concentrations in all samples collected from these wells were one or two orders of magnitude below the groundwater standards. Surface water flow in the Little Wind River in September 2015 was low compared to historical averages for that time of year. As a result, the uranium concentration measured in the Little Wind River was at a historical maximum at the sampling location upstream of the site. However, the impact of uranium discharge from the groundwater plume into the Little Wind River was not measureable. Elevated sulfate concentrations were observed in an outfall ditch related to an active sulfuric acid plant. Uranium concentrations in the oxbow lake remain at concentrations above the groundwater standard. Plume contaminant concentrations had returned to levels found prior to the 2010 flood by the end of 2015. However, these concentrations still exceed model predictions for natural flushing, and the current data indicate that natural flushing to achieve remediation goals within the 100-year time period is not likely, especially with the high potential for additional floods in the update to the conceptual site model (CSM), soil data indicate additional contaminant sources, specifically uranium, in evaporites within the silt layer over the uranium plume and in naturally reduced zones (NRZs). Additional zones of slightly elevated uranium concentration are in the native sediments just above the water table but below the fill layer in the former tailings impoundment area. This area also has slightly elevated uranium in the sand and gravel below the water table. Mass balance calculations indicate that small amounts of dissolution in any of these zones with increased uranium in the solid phase can produce groundwater uranium concentrations above the groundwater standard and could account for the post-flood uranium spike. The additional uranium near the former tailings impoundment provides a mechanism for a continuing source for the uranium plume that was not considered in earlier natural flushing models. In addition, uranium released from the silt layer or the NRZs seasonally and during flooding may add uranium to the groundwater plume near the Little Wind River. These mechanisms provide a possible explanation for plume persistence, along with spikes in concentrations during floods, that creates the current plume configuration. Additional updates to the CSM include (1) chloride flushes more rapidly than uranium beneath the former mill site, (2) chloride in the silt layer provides a scenario in which chloride cannot be used as a conservative tracer (especially in areas prone to flooding), (3) uranium concentrations with depth can be variable (especially below NRZs), and (4) calcite and gypsum solubility limits appear to provide important geochemical controls on groundwater geochemistry. The conclusion of this study provides several recommendations for additional work to refine the CSM and continue assessment of the natural flushing compliance strategy. Recommendations for additional work include targeted soil and groundwater sampling to assess geochemical conditions, distribution of contaminants, and groundwater/surface water interaction; additional column tests to provide data for geochemical modeling; and development of an updated groundwater flow model, which will be used in conjunction with a geochemical model to assess the viability of the natural flushing compliance strategy.« less

Impact of natural organic matter and increased water hardness on DGT prediction of copper bioaccumulation by yellow lampmussel (Lampsilis cariosa) and fathead minnow (Pimephales promelas).

PubMed

Philipps, Rebecca R; Xu, Xiaoyu; Mills, Gary L; Bringolf, Robert B

2018-06-01

We conducted an exposure experiment with Diffusive Gradients in Thin- Films (DGT), fathead minnow (Pimephales promelas), and yellow lampmussel (Lampsilis cariosa) to estimate bioavailability and bioaccumulation of Cu. We hypothesized that Cu concentrations measured by DGT can be used to predict Cu accumulation in aquatic animals and alterations of water chemistry can affect DGT's predict ability. Three water chemistries (control soft water, hard water, and addition of natural organic matter (NOM)) and three Cu concentrations (0, 30, and 60 μg/L) were selected, so nine Cu-water chemistry combinations were used. NOM addition treatments resulted in decreased concentrations of DGT-measured Cu and free Cu ion predicted by Biotic Ligand Model (BLM). Both hard water and NOM addition treatments had reduced concentrations of Cu ion and Cu-dissolved organic matter complexes compared to other treatments. DGT-measured Cu concentrations were linearly correlated to fish accumulated Cu, but not to mussel accumulated Cu. Concentrations of bioavailable Cu predicted by BLM, the species complexed with biotic ligands of aquatic organisms and, was highly correlated to DGT-measured Cu. In general, DGT-measured Cu fit Cu accumulations in fish, and this passive sampling technique is acceptable at predicting Cu concentrations in fish in waters with low NOM concentrations. Copyright © 2018 Elsevier Ltd. All rights reserved.

Performance analysis of high-concentrated multi-junction solar cells in hot climate

NASA Astrophysics Data System (ADS)

Ghoneim, Adel A.; Kandil, Kandil M.; Alzanki, Talal H.; Alenezi, Mohammad R.

2018-03-01

Multi-junction concentrator solar cells are a promising technology as they can fulfill the increasing energy demand with renewable sources. Focusing sunlight upon the aperture of multi-junction photovoltaic (PV) cells can generate much greater power densities than conventional PV cells. So, concentrated PV multi-junction solar cells offer a promising way towards achieving minimum cost per kilowatt-hour. However, these cells have many aspects that must be fixed to be feasible for large-scale energy generation. In this work, a model is developed to analyze the impact of various atmospheric factors on concentrator PV performance. A single-diode equivalent circuit model is developed to examine multi-junction cells performance in hot weather conditions, considering the impacts of both temperature and concentration ratio. The impacts of spectral variations of irradiance on annual performance of various high-concentrated photovoltaic (HCPV) panels are examined, adapting spectra simulations using the SMARTS model. Also, the diode shunt resistance neglected in the existing models is considered in the present model. The present results are efficiently validated against measurements from published data to within 2% accuracy. Present predictions show that the single-diode model considering the shunt resistance gives accurate and reliable results. Also, aerosol optical depth (AOD) and air mass are most important atmospheric parameters having a significant impact on HCPV cell performance. In addition, the electrical efficiency (η) is noticed to increase with concentration to a certain concentration degree after which it decreases. Finally, based on the model predictions, let us conclude that the present model could be adapted properly to examine HCPV cells' performance over a broad range of operating conditions.

Estimating regional spatial and temporal variability of PM(2.5) concentrations using satellite data, meteorology, and land use information.

PubMed

Liu, Yang; Paciorek, Christopher J; Koutrakis, Petros

2009-06-01

Studies of chronic health effects due to exposures to particulate matter with aerodynamic diameters

[Experiments with sausage meat on the formation of N epsilon-carboxymethyllysine].

PubMed

Hartkopf, J; Erbersdobler, H F

1995-07-01

In model experiments the influence of ingredients normally used for sausage production to a meat homogenate on the formation of N epsilon-carboxymethyllysine (CML) was investigated. The formation of CML is obviously more promoted from the reaction of ascorbate with lysine than from that of glucose with lysine. The addition of ascorbate in a practical concentration yielded 35 mg, the addition of glucose only 23 mg compared to 17 mg CML/kg protein in the control sample. The addition of diphosphate in a practical concentration besides glucose significantly increased the CML values from 23 mg to 30 mg CML/kg protein. On the other hand, nitrite did not enhance the formation of CML (21 mg/kg protein) in the sausage when used in concentrations usually applied in meat processing. Generally the values found in the meat products are quite low compared to data in other foods like milk products.

Effect of laser wavelength and protein solder concentration on acute tissue repair using laser welding: initial results in a canine ureter model.

PubMed

Wright, E J; Poppas, D P

1997-01-01

Successful tissue approximation can be performed using low power laser energy combined with human albumin solder. In vitro studies were undertaken to investigate the acute repair strengths achieved using different laser wavelengths. Furthermore, we evaluated the change in repair strength with that resulted from changes in protein solder concentration. Intraluminal bursting pressure following ureterotomy repair was measured for the following laser wavelengths: 532, 808, 1,320, 2,100, and 10,600 nm. The tissue absorption characteristics of the 808-nm diode and the KTP-532-nm lasers required the addition of the exogenous chromophores indocyanine green and fluorescein, respectively. A 40% human albumin solder was incorporated in the repair of a 1.0-cm longitudinal defect in the canine ureter. Following determination of an optimal welding wavelength, human albumin solder of varying concentrations (25%, 38%, 45%, and 50%) were prepared and tested. The 1,320-nm YAG laser achieved the highest acute bursting pressure and was the most effective in this model. Of the concentrations of albumin tested, 50% human albumin yielded the greatest bursting pressures. We conclude that of the laser wavelengths evaluated, the 1,320-nm YAG achieves the strongest tissue weld in the acute ex vivo dog ureter model. In addition, when this laser system is used, the acute strength of a photothermal weld appears to be directly proportional to the concentration of human albumin solder in the range of 25 to 50%.

Toxicokinetic and Dosimetry Modeling Tools for Exposure ...

EPA Pesticide Factsheets

New technologies and in vitro testing approaches have been valuable additions to risk assessments that have historically relied solely on in vivo test results. Compared to in vivo methods, in vitro high throughput screening (HTS) assays are less expensive, faster and can provide mechanistic insights on chemical action. However, extrapolating from in vitro chemical concentrations to target tissue or blood concentrations in vivo is fraught with uncertainties, and modeling is dependent upon pharmacokinetic variables not measured in in vitro assays. To address this need, new tools have been created for characterizing, simulating, and evaluating chemical toxicokinetics. Physiologically-based pharmacokinetic (PBPK) models provide estimates of chemical exposures that produce potentially hazardous tissue concentrations, while tissue microdosimetry PK models relate whole-body chemical exposures to cell-scale concentrations. These tools rely on high-throughput in vitro measurements, and successful methods exist for pharmaceutical compounds that determine PK from limited in vitro measurements and chemical structure-derived property predictions. These high throughput (HT) methods provide a more rapid and less resource–intensive alternative to traditional PK model development. We have augmented these in vitro data with chemical structure-based descriptors and mechanistic tissue partitioning models to construct HTPBPK models for over three hundred environmental and pharmace

Influence of the Latitudinal Temperature Gradient on Soil Dust Concentration and Deposition in Greenland

NASA Technical Reports Server (NTRS)

Tegen, Ina; Rind, David

2000-01-01

To investigate the effects of changes in the latitudinal temperature gradient and the global mean temperature on dust concentration in the Northern Hemisphere, experiments with the Goddard Institute for Space Studies General Circulation Model (GISS GCM) are performed. The dust concentration over Greenland is calculated from sources in central and eastern Asia, which are integrated on-line in the model. The results show that an increase in the latitudinal temperature gradient increases both the Asian dust source strength and the concentration over Greenland. The source increase is the result of increased surface winds, and to a minor extent, the increase in Greenland dust is also associated with increased northward transport. Cooling the climate in addition to this increased gradient leads to a decrease in precipitation scavenging, which helps produce a further (slight) increase in Greenland dust in this experiment. Reducing the latitudinal gradient reduces the surface wind and hence the dust source, with a subsequent reduction in Greenland dust concentrations. Warming the climate in addition to this reduced gradient leads to a further reduction in Greenland dust due to enhanced precipitation scavenging. These results can be used to evaluate the relationship of Greenland ice core temperature changes to changes in the latitudinal and global temperatures.

Additive Effects of Cointoxicants in Single-Opioid Induced Deaths

PubMed Central

Sorg, Marcella H.; Long, D. Leann; Abate, Marie A.; Kaplan, James A.; Kraner, James C.; Greenwald, Margaret S.; Andrew, Thomas A.; Shapiro, Steven L.; Wren, Jamie A.

2017-01-01

A forensic drug database (FDD) was used to capture comprehensive data from all drug-related deaths in West Virginia, with deaths also included from the northern New England states of Maine, Vermont, and New Hampshire. All four states serve predominantly rural populations under two million and all have similar state medical examiner systems that employ statewide uniform death certification policies and practices. This study focused on 1482 single opioid deaths (fentanyl, hydrocodone, methadone, and oxycodone) in the FDD from 2007–2011. We modeled relationships between the opioid concentrations and the presence or absence of the following commonly occurring non-opioid cointoxicants: benzodiazepines (alprazolam and diazepam), alcohol, tricyclic antidepressants, selective serotonin reuptake inhibitors, and diphenhydramine. Additional covariates of state, age, body mass index, and sex were included. Results showed that the presence of alcohol, benzodiazepines, and antidepressants were each associated with statistically significant lower concentrations of some but not all of the opioids studied, which may obscure the interpretation of postmortem toxicology results alone. Fentanyl concentrations appeared to be the least associated with the presence or absence of the variables studied, and cointoxicant alcohol appeared to be associated with lower concentrations in opioid concentrations than were most of the other factors in the model studied. These findings underscore the importance of documenting all potential cointoxicants in opioid-related deaths. PMID:29399239

Assessing Aromatic-Hydrocarbon Toxicity to Fish Early Life Stages Using Passive-Dosing Methods and Target-Lipid and Chemical-Activity Models.

PubMed

Butler, Josh D; Parkerton, Thomas F; Redman, Aaron D; Letinski, Daniel J; Cooper, Keith R

2016-08-02

Aromatic hydrocarbons (AH) are known to impair fish early life stages (ELS). However, poorly defined exposures often confound ELS-test interpretation. Passive dosing (PD) overcomes these challenges by delivering consistent, controlled exposures. The objectives of this study were to apply PD to obtain 5 d acute embryo lethality and developmental data and 30 d chronic embryo-larval survival and growth-effects data using zebrafish with different AHs; to analyze study and literature toxicity data using target-lipid (TLM) and chemical-activity (CA) models; and to extend PD to a mixture and test the assumption of AH additivity. PD maintained targeted exposures over a concentration range of 6 orders of magnitude. AH toxicity increased with log Kow up to pyrene (5.2). Pericardial edema was the most sensitive sublethal effect that often preceded embryo mortality, although some AHs did not produce developmental effects at concentrations causing mortality. Cumulative embryo-larval mortality was more sensitive than larval growth, with acute-to-chronic ratios of <10. More-hydrophobic AHs did not exhibit toxicity at aqueous saturation. The relationship and utility of the TLM-CA models for characterizing fish ELS toxicity is discussed. Application of these models indicated that concentration addition provided a conservative basis for predicting ELS effects for the mixture investigated.

Racial differences in levels of serum lipids and effects of exposure to persistent organic pollutants on lipid levels in residents of Anniston, Alabama.

PubMed

Aminov, Zafar; Haase, Richard; Olson, James R; Pavuk, Marian; Carpenter, David O

2014-12-01

Serum lipid levels are major risk factors for cardiovascular disease. In addition to diet, exercise, genetics, age and race, serum concentrations of persistent organic pollutants (POPs) influence concentrations of serum lipids. We investigated associations between fasting concentrations of 35 polychlorinated biphenyl (PCB) congeners and nine organochlorine pesticides in relation to total serum lipids, total cholesterol, low-density lipoprotein (LDL) cholesterol, high density lipoprotein (HDL) cholesterol and triglycerides in 525 Caucasian and African American residents of Anniston, Alabama, who were not on any lipid-lowering medication. In Model 1, data were adjusted for age, age quadratic, gender, BMI, alcohol consumption, smoking and exercise, while in Model 2, additional adjustment was done for other POPs. As compared to Caucasians, African Americans had lower levels of total lipids and triglycerides with higher concentrations of HDL cholesterol, but higher concentrations of PCBs and pesticides. Total pesticides were more strongly associated with elevations in serum lipids than were total PCBs, and the associations were stronger in African Americans. Total DDTs were not associated with serum lipids after adjustment for other POPs in either racial group, while the strongest positive associations were seen for hexachlorobenzene (HCB) in both racial groups. Racial differences in lipid profiles, concentrations of POPs and associations between POP concentrations and serum lipids are relevant to racial differences in rates of cardiovascular disease. Copyright © 2014 Elsevier Ltd. All rights reserved.

Relations Between Environmental and Water-Quality Variables and Escherichia coli in the Cuyahoga River With Emphasis on Turbidity as a Predictor of Recreational Water Quality, Cuyahoga Valley National Park, Ohio, 2008

USGS Publications Warehouse

Brady, Amie M.G.; Plona, Meg B.

2009-01-01

During the recreational season of 2008 (May through August), a regression model relating turbidity to concentrations of Escherichia coli (E. coli) was used to predict recreational water quality in the Cuyahoga River at the historical community of Jaite, within the present city of Brecksville, Ohio, a site centrally located within Cuyahoga Valley National Park. Samples were collected three days per week at Jaite and at three other sites on the river. Concentrations of E. coli were determined and compared to environmental and water-quality measures and to concentrations predicted with a regression model. Linear relations between E. coli concentrations and turbidity, gage height, and rainfall were statistically significant for Jaite. Relations between E. coli concentrations and turbidity were statistically significant for the three additional sites, and relations between E. coli concentrations and gage height were significant at the two sites where gage-height data were available. The turbidity model correctly predicted concentrations of E. coli above or below Ohio's single-sample standard for primary-contact recreation for 77 percent of samples collected at Jaite.

Behaviour of conductivity improvers in jet fuel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dacre, B.; Hetherington, J.I.

1995-05-01

Dangerous accumulation of electrostatic charge can occur due to high speed pumping and microfiltration of fuel. This can be avoided by increasing the electrical conductivity of the fuel using conductivity improver additives. However, marked variations occur in the conductivity response of different fuels when doped to the same level with conductivity improver. This has been attributed to interactions of the conductivity improver with other fuel additives or fuel contaminants. The present work concentrates on the effects of fuel contaminants, in particular polar compounds, on the performance of the conductivity improver. Conductivity is the fuel property of prime interest. The conductivitymore » response of model systems of the conductivity improver STADIS 450 in dodecane has been measured and the effect on this conductivity of additions of model polar contaminants sodium naphthenate, sodium dodecyl benzene sulphonate, and sodium phenate have been measured. The sodium salts have been found to have a complex effect on the performance of STADIS 450, reducing the conductivity at low concentrations to a minimum value and then increasing the conductivity at high concentrations of sodium salts. This work has focused on characterising this minimum in the conductivity values and on understanding the reason for its occurrence. The effects on the minimum conductivity value of the following parameters are investigated: (a) time, (b) STADIS 450 concentration, (c) sodium salt concentration, (d) mixed sodium salts, (e) experimental method, (f) a phenol, (g) individual components of STADIS 450. The complex conductivity response of the STADIS 450 to sodium salt impurities is discussed in terms of possible inter-molecular interactions.« less

Simultaneous saccharification and bioethanol production from corn cobs: Process optimization and kinetic studies.

PubMed

Sewsynker-Sukai, Yeshona; Gueguim Kana, E B

2018-08-01

This study investigates the simultaneous saccharification and fermentation (SSF) process for bioethanol production from corn cobs with prehydrolysis (PSSF) and without prehydrolysis (OSSF). Two response surface models were developed with high coefficients of determination (>0.90). Process optimization gave high bioethanol concentrations and bioethanol conversions for the PSSF (36.92 ± 1.34 g/L and 62.36 ± 2.27%) and OSSF (35.04 ± 0.170 g/L and 58.13 ± 0.283%) models respectively. Additionally, the logistic and modified Gompertz models were used to study the kinetics of microbial cell growth and ethanol formation under microaerophilic and anaerobic conditions. Cell growth in the OSSF microaerophilic process gave the highest maximum specific growth rate (µ max ) of 0.274 h -1 . The PSSF microaerophilic bioprocess gave the highest potential maximum bioethanol concentration (P m ) (42.24 g/L). This study demonstrated that microaerophilic rather than anaerobic culture conditions enhanced cell growth and bioethanol production, and that additional prehydrolysis steps do not significantly impact on the bioethanol concentration and conversion in SSF process. Copyright © 2018 Elsevier Ltd. All rights reserved.

CFD modeling of particle dispersion and deposition coupled with particle dynamical models in a ventilated room

NASA Astrophysics Data System (ADS)

Xu, Guangping; Wang, Jiasong

2017-10-01

Two dynamical models, the traditional method of moments coupled model (MCM) and Taylor-series expansion method of moments coupled model (TECM) for particle dispersion distribution and gravitation deposition are developed in three-dimensional ventilated environments. The turbulent airflow field is modeled with the renormalization group (RNG) k-ε turbulence model. The particle number concentration distribution in a ventilated room is obtained by solving the population balance equation coupled with the airflow field. The coupled dynamical models are validated using experimental data. A good agreement between the numerical and experimental results can be achieved. Both models have a similar characteristic for the spatial distribution of particle concentration. Relative to the MCM model, the TECM model presents a more close result to the experimental data. The vortex structure existed in the air flow makes a relative large concentration difference at the center region and results in a spatial non-uniformity of concentration field. With larger inlet velocity, the mixing level of particles in the room is more uniform. In general, the new dynamical models coupled with computational fluid dynamics (CFD) in the current study provide a reasonable and accurate method for the temporal and spatial evolution of particles effected by the deposition and dispersion behaviors. In addition, two ventilation modes with different inlet velocities are proceeded to study the effect on the particle evolution. The results show that with the ceiling ventilation mode (CVM), the particles can be better mixed and the concentration level is also higher. On the contrast, with the side ceiling ventilation mode (SVM), the particle concentration has an obvious stratified distribution with a relative lower level and it makes a much better environment condition to the human exposure.

Modeling of indoor radon concentration from radon exhalation rates of building materials and validation through measurements.

PubMed

Kumar, Amit; Chauhan, R P; Joshi, Manish; Sahoo, B K

2014-01-01

Building materials are the second major source of indoor radon after soil. The contribution of building materials towards indoor radon depends upon the radium content and exhalation rates and can be used as a primary index for radon levels in the dwellings. The radon flux data from the building materials was used for calculation of the indoor radon concentrations and doses by many researchers using one and two dimensional model suggested by various researchers. In addition to radium content, the radon wall flux from a surface strongly depends upon the radon diffusion length (L) and thickness of the wall (2d). In the present work the indoor radon concentrations from the measured radon exhalation rate of building materials calculated using different models available in literature and validation of models was made through measurement. The variation in the predicted radon flux from different models was compared with d/L value for wall and roofs of different dwellings. The results showed that the radon concentrations predicted by models agree with experimental value. The applicability of different model with d/L ratio was discussed. The work aims to select a more appropriate and general model among available models in literature for the prediction of indoor radon. Copyright © 2013 Elsevier Ltd. All rights reserved.

Non-Linear Concentration-Response Relationships between Ambient Ozone and Daily Mortality.

PubMed

Bae, Sanghyuk; Lim, Youn-Hee; Kashima, Saori; Yorifuji, Takashi; Honda, Yasushi; Kim, Ho; Hong, Yun-Chul

2015-01-01

Ambient ozone (O3) concentration has been reported to be significantly associated with mortality. However, linearity of the relationships and the presence of a threshold has been controversial. The aim of the present study was to examine the concentration-response relationship and threshold of the association between ambient O3 concentration and non-accidental mortality in 13 Japanese and Korean cities from 2000 to 2009. We selected Japanese and Korean cities which have population of over 1 million. We constructed Poisson regression models adjusting daily mean temperature, daily mean PM10, humidity, time trend, season, year, day of the week, holidays and yearly population. The association between O3 concentration and mortality was examined using linear, spline and linear-threshold models. The thresholds were estimated for each city, by constructing linear-threshold models. We also examined the city-combined association using a generalized additive mixed model. The mean O3 concentration did not differ greatly between Korea and Japan, which were 26.2 ppb and 24.2 ppb, respectively. Seven out of 13 cities showed better fits for the spline model compared with the linear model, supporting a non-linear relationships between O3 concentration and mortality. All of the 7 cities showed J or U shaped associations suggesting the existence of thresholds. The range of city-specific thresholds was from 11 to 34 ppb. The city-combined analysis also showed a non-linear association with a threshold around 30-40 ppb. We have observed non-linear concentration-response relationship with thresholds between daily mean ambient O3 concentration and daily number of non-accidental death in Japanese and Korean cities.

Influence of Ar addition on ozone generation in a non-thermal plasma—a numerical investigation

NASA Astrophysics Data System (ADS)

Chen, Hsin Liang; Lee, How Ming; Chen, Shiaw Huei; Wei, Ta Chin; Been Chang, Moo

2010-10-01

A numerical model based on a dielectric barrier discharge is developed in this study to investigate the influence of Ar addition on ozone generation. The simulation results show good agreement with the experimental data, confirming the validity of the numerical model. The mechanisms regarding how the Ar addition affects ozone generation are investigated with the assistance of a numerical simulation by probing into the following two questions, (1) why the ozone concentration just slightly decreases in the low specific input energy (SIE, the ratio of discharge power to gas flow rate) region even if the inlet O2 concentration is substantially decreased and (2) why the variation of the increased rate of ozone concentration with SIE (i.e. the variation in the slope of ozone concentration versus SIE) is more significant for an O2/Ar mixture plasma. As SIE is relatively low, ozone decomposition through electron-impact and radical attack reactions is less significant because of low ozone concentration and gas temperature. Therefore, the ozone concentration depends mainly on the amount of oxygen atoms generated. The simulation results indicate that the amount of oxygen atoms generated per electronvolt for Ar concentrations of 0%, 10%, 30%, 50% and 80% are 0.178, 0.174, 0.169, 0.165 and 0.166, respectively, explaining why the ozone concentration does not decrease linearly with the inlet O2 concentration in the low SIE region. On the other hand, the simulation results show that increasing Ar concentration would lead to a lower reduced field and a higher gas temperature. The former would lead to an increase in the rate constant of e + O3 → e + O + O2 while the latter would result in a decrease in the rate constant of O + O2 + M → O3 + M and an increase in that of O3 + O → 2O2. The changes in the rate constants of these reactions would have a negative effect on ozone generation, which is the rationale for the second question.

Ambient ozone concentration and emergency department visits for panic attacks.

PubMed

Cho, Jaelim; Choi, Yoon Jung; Sohn, Jungwoo; Suh, Mina; Cho, Seong-Kyung; Ha, Kyoung Hwa; Kim, Changsoo; Shin, Dong Chun

2015-03-01

The effect of ambient air pollution on panic disorder in the general population has not yet been thoroughly elucidated, although the occurrence of panic disorder in workers exposed to organic solvents has been reported previously. We investigated the association of ambient air pollution with the risk of panic attack-related emergency department visits. Using health insurance claims, we collected data from emergency department visits for panic attacks in Seoul, Republic of Korea (2005-2009). Daily air pollutant concentrations were obtained using automatic monitoring system data. We conducted a time-series study using a generalized additive model with Poisson distribution, which included spline variables (date of visit, daily mean temperature, and relative humidity) and parametric variables (daily mean air pollutant concentration, national holiday, and day of the week). In addition to single lag models (lag1 to lag3), cumulative lag models (lag0-1 to lag0-3) were constructed using moving-average concentrations on the days leading up to the visit. The risk was expressed as relative risk (RR) per one standard deviation of each air pollutant and its 95% confidence interval (95% CI). A total of 2320 emergency department visits for panic attacks were observed during the study period. The adjusted RR of panic attack-related emergency department visits was 1.051 (95% CI, 1.014-1.090) for same-day exposure to ozone. In cumulative models, adjusted RRs were 1.068 (1.029-1.107) in lag0-2 and 1.074 (1.035-1.114) in lag0-3. The ambient ozone concentration was significantly associated with emergency department visits for panic attacks. Copyright © 2015 Elsevier Ltd. All rights reserved.

An Overview of Exposure Assessment Models Used by the U.S. Environmental Protection Agency

EPA Science Inventory

Models are often used in addition to or in lieu of monitoring data to estimate environmental concentrations and exposures for use in risk assessments or epidemiological studies, and to support regulatory standards and voluntary programs (Jayjock et al., 2007; US EPA, 1989, 1992)....

Synergistic Interaction of Retigabine with Levetiracetam in the Mouse Maximal Electroshock-Induced Seizure Model: A Type II Isobolographic Analysis.

PubMed

Luszczki, Jarogniew J; Zagaja, Mirosław; Miziak, Barbara; Florek-Luszczki, Magdalena; Czuczwar, Stanislaw J

2015-01-01

To assess interactions between retigabine and levetiracetam in suppressing maximal electroshock-induced tonic seizures in Albino Swiss mice, type II isobolographic analysis was used. Total brain antiepileptic drug concentrations were measured with high pressure liquid chromatography. The combinations of retigabine with levetiracetam at the fixed-ratios of 1:5 and 1:10 were supra-additive (synergistic; p < 0.05) in terms of seizure suppression, while the combinations at the fixed-ratios of 1:1 and 1:2 were additive. No pharmacokinetic changes in total brain concentrations of levetiracetam and retigabine were documented, indicating the pharmacodynamic nature of interaction between these antiepileptic drugs in the mouse maximal electroshock-induced tonic seizure model. The combination of retigabine with levetiracetam at the fixed-ratios of 1:5 and 1:10 appears to be particularly beneficial combination exerting supra-additive interaction in suppressing maximal electroshock-induced tonic seizures. © 2015 S. Karger AG, Basel.

Parameters and kinetics of olive mill wastewater dephenolization by immobilized Rhodotorula glutinis cells.

PubMed

Bozkoyunlu, Gaye; Takaç, Serpil

2014-01-01

Olive mill wastewater (OMW) with total phenol (TP) concentration range of 300-1200 mg/L was treated with alginate-immobilized Rhodotorula glutinis cells in batch system. The effects of pellet properties (diameter, alginate concentration and cell loading (CL)) and operational parameters (initial TP concentration, agitation rate and reusability of pellets) on dephenolization of OMW were studied. Up to 87% dephenolization was obtained after 120 h biodegradations. The utilization number of pellets increased with the addition of calcium ions into the biodegradation medium. The overall effectiveness factors calculated for different conditions showed that diffusional limitations arising from pellet size and pellet composition could be neglected. Mass transfer limitations appeared to be more effective at high substrate concentrations and low agitation rates. The parameters of logistic model for growth kinetics of R. glutinis in OMW were estimated at different initial phenol concentrations of OMW by curve-fitting of experimental data with the model.

Meta-analysis of high-latitude nitrogen-addition and warming studies implies ecological mechanisms overlooked by land models

NASA Astrophysics Data System (ADS)

Bouskill, N. J.; Riley, W. J.; Tang, J. Y.

2014-12-01

Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the climate. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the aboveground and belowground responses to warming and nitrogen addition in high-latitude ecosystems, and identified absent or poorly parameterized mechanisms in CLM4.5. While the two model versions predicted similar soil carbon stock trajectories following both warming and nitrogen addition, other predicted variables (e.g., belowground respiration) differed from observations in both magnitude and direction, indicating that CLM4.5 has inadequate underlying mechanisms for representing high-latitude ecosystems. On the basis of observational synthesis, we attribute the model-observation differences to missing representations of microbial dynamics, aboveground and belowground coupling, and nutrient cycling, and we use the observational meta-analysis to discuss potential approaches to improving the current models. However, we also urge caution concerning the selection of data sets and experiments for meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average = 72 kg ha-1 yr-1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which precludes a rigorous evaluation of the model responses to likely nitrogen perturbations. Overall, we demonstrate that elucidating ecological mechanisms via meta-analysis can identify deficiencies in ecosystem models and empirical experiments.

Evaluating the behavior of polychlorinated biphenyl compounds in Lake Superior using a dynamic multimedia model

NASA Astrophysics Data System (ADS)

Khan, T.; Perlinger, J. A.; Urban, N. R.

2017-12-01

Certain toxic, persistent, bioaccumulative, and semivolatile compounds known as atmosphere-surface exchangeable pollutants or ASEPs are emitted into the environment by primary sources, are transported, deposited to water surfaces, and can be later re-emitted causing the water to act as a secondary source. Polychlorinated biphenyl (PCB) compounds, a class of ASEPs, are of major concern in the Laurentian Great Lakes because of their historical use primarily as additives to oils and industrial fluids, and discharge from industrial sources. Following the ban on production in the U.S. in 1979, atmospheric concentrations of PCBs in the Lake Superior region decreased rapidly. Subsequently, PCB concentrations in the lake surface water also reached near equilibrium as the atmospheric levels of PCBs declined. However, previous studies on long-term PCB levels and trends in lake trout and walleye suggested that the initial rate of decline of PCB concentrations in fish has leveled off in Lake Superior. In this study, a dynamic multimedia flux model was developed with the objective to investigate the observed levelling off of PCB concentrations in Lake Superior fish. The model structure consists of two water layers (the epilimnion and the hypolimnion), and the surface mixed sediment layer, while atmospheric deposition is the primary external pathway of PCB inputs to the lake. The model was applied for different PCB congeners having a range of hydrophobicity and volatility. Using this model, we compare the long-term trends in predicted PCB concentrations in different environmental media with relevant available measurements for Lake Superior. We examine the seasonal depositional and exchange patterns, the relative importance of different process terms, and provide the most probable source of the current observed PCB levels in Lake Superior fish. In addition, we evaluate the role of current atmospheric PCB levels in sustaining the observed fish concentrations and appraise the need for continuous atmospheric PCB monitoring by the Great Lakes Integrated Atmospheric Deposition Network. By combining the modeled lake and biota response times resulting from atmospheric PCB inputs, we predict the time scale for safe fish consumption in Lake Superior.

Passive ozone network of Dallas: a modeling opportunity with community involvement. 2.

PubMed

Sather, M E; Varns, J L; Mulik, J D; Glen, G; Smith, L; Stallings, C

2001-11-15

Attaining the current lower tropospheric U.S. ozone standards continues to be a difficult task for many areas in the U.S. Concentrations of ozone above the standards negatively affects human health, agricultural crops, forests, and other ecosystem elements. This paper describes year two (1999) of a regional networking of passive and continuous ozone monitoring sites in the Dallas-Fort Worth (DFW) Metroplex region. The objectives of the second year of study were to (1) validate conclusions of the 1998 Passive Ozone Network of Dallas (POND) I study, (2) define the value of taking 12-h diurnal samples in addition to 24-h samples, and (3) add to the scientific knowledge base of rural/urban ozone comparison studies. Results of the POND II (1999) study demonstrated that ozone concentrations exceeding the new 8-h ozone standard could be recorded at least 130 km, or 80 miles, from the DFW Metroplex core in more rural areas. In addition, results of the POND II study indicated that ozone concentrations exceeding the 8-h standard probably occurred in areas recording a 12-h daytime ozone concentration above 60 parts per billion (ppb). The 12-h passive ozone data from POND II also suggests the relative magnitude of anthropogenic pollution influence could be assessed for rural passive ozone sites. The data from the POND II study provide modelers a rich database for future photochemical subgrid development for the DFW ozone nonattainment area. Indeed, the POND database provides a great amount of additional ozone ambient data covering 26 8-h and 13 1-h ozone standard exceedance days over an approximate 25000 km2 region. These data should help decrease uncertainties derived from future DFW ozone model exercises.

Regression and multivariate models for predicting particulate matter concentration level.

PubMed

Nazif, Amina; Mohammed, Nurul Izma; Malakahmad, Amirhossein; Abualqumboz, Motasem S

2018-01-01

The devastating health effects of particulate matter (PM 10 ) exposure by susceptible populace has made it necessary to evaluate PM 10 pollution. Meteorological parameters and seasonal variation increases PM 10 concentration levels, especially in areas that have multiple anthropogenic activities. Hence, stepwise regression (SR), multiple linear regression (MLR) and principal component regression (PCR) analyses were used to analyse daily average PM 10 concentration levels. The analyses were carried out using daily average PM 10 concentration, temperature, humidity, wind speed and wind direction data from 2006 to 2010. The data was from an industrial air quality monitoring station in Malaysia. The SR analysis established that meteorological parameters had less influence on PM 10 concentration levels having coefficient of determination (R 2 ) result from 23 to 29% based on seasoned and unseasoned analysis. While, the result of the prediction analysis showed that PCR models had a better R 2 result than MLR methods. The results for the analyses based on both seasoned and unseasoned data established that MLR models had R 2 result from 0.50 to 0.60. While, PCR models had R 2 result from 0.66 to 0.89. In addition, the validation analysis using 2016 data also recognised that the PCR model outperformed the MLR model, with the PCR model for the seasoned analysis having the best result. These analyses will aid in achieving sustainable air quality management strategies.

Combined analysis of modeled and monitored SO2 concentrations at a complex smelting facility.

PubMed

Rehbein, Peter J G; Kennedy, Michael G; Cotsman, David J; Campeau, Madonna A; Greenfield, Monika M; Annett, Melissa A; Lepage, Mike F

2014-03-01

Vale Canada Limited owns and operates a large nickel smelting facility located in Sudbury, Ontario. This is a complex facility with many sources of SO2 emissions, including a mix of source types ranging from passive building roof vents to North America's tallest stack. In addition, as this facility performs batch operations, there is significant variability in the emission rates depending on the operations that are occurring. Although SO2 emission rates for many of the sources have been measured by source testing, the reliability of these emission rates has not been tested from a dispersion modeling perspective. This facility is a significant source of SO2 in the local region, making it critical that when modeling the emissions from this facility for regulatory or other purposes, that the resulting concentrations are representative of what would actually be measured or otherwise observed. To assess the accuracy of the modeling, a detailed analysis of modeled and monitored data for SO2 at the facility was performed. A mobile SO2 monitor sampled at five locations downwind of different source groups for different wind directions resulting in a total of 168 hr of valid data that could be used for the modeled to monitored results comparison. The facility was modeled in AERMOD (American Meteorological Society/U.S. Environmental Protection Agency Regulatory Model) using site-specific meteorological data such that the modeled periods coincided with the same times as the monitored events. In addition, great effort was invested into estimating the actual SO2 emission rates that would likely be occurring during each of the monitoring events. SO2 concentrations were modeled for receptors around each monitoring location so that the modeled data could be directly compared with the monitored data. The modeled and monitored concentrations were compared and showed that there were no systematic biases in the modeled concentrations. This paper is a case study of a Combined Analysis of Modelled and Monitored Data (CAMM), which is an approach promulgated within air quality regulations in the Province of Ontario, Canada. Although combining dispersion models and monitoring data to estimate or refine estimates of source emission rates is not a new technique, this study shows how, with a high degree of rigor in the design of the monitoring and filtering of the data, it can be applied to a large industrial facility, with a variety of emission sources. The comparison of modeled and monitored SO2 concentrations in this case study also provides an illustration of the AERMOD model performance for a large industrial complex with many sources, at short time scales in comparison with monitored data. Overall, this analysis demonstrated that the AERMOD model performed well.

Theoretical and modeling studies of the atmospheric chemistry of sulfur oxide and hydroxyl radical systems

NASA Astrophysics Data System (ADS)

El-Zanan, Hazem S.

Models are the tools that integrate our understanding of the atmospheric processes. Box models are utilized frequently and used to simulate the fates and transformation of atmospheric pollutants. The results from models are usually used to produce one integrated system and further help the policy makers to develop control strategies. We have investigated the atmospheric chemistry of the SOx and HOx systems. The results of 15 laboratory experiments that involved the studies of the HO-SO2, reaction have been analyzed. Mixtures of HONO, NO, NO2, H2O, SO2 and CO were photolyzed in synthetic air or in nitrogen containing approximately 50 ppm oxygen. Upon analyzing the data we have found that a very large amount of the observed SO2 oxidation (70.0 +/- 9.1%) can not be explained through the gas phase reaction of HO + SO2 reaction alone. The Regional Atmospheric Chemistry Mechanism, Version 2 (RACM2) was used to investigate additional chemical pathways for the oxidation of SO2. The results indicate that a mechanism(s) involving photochemical heterogeneous reactions could account for the observed additional sulfur dioxide oxidation not accounted for by gas phase oxidation alone. We have also investigated the distribution of the hydroxyl radical in different urban and rural areas. Photolysis of ozone and its reactions with nitrogen oxides and organic compounds, including both anthropogenic and biogenic volatile organic compounds (VOCs), control the mixing ratios of the hydroxyl radical (HO). Measurements of ozone, nitrogen oxides and volatile hydrocarbons from a deciduous forest in July 1999 and six sites located in the San Joaquin Valley obtained during the Central California Ozone Study (CCOS) measured in July 2000 and September 2000 were used to estimate the hydroxyl radical concentrations. Two methods were employed to determine the concentrations: (1) box model simulations and (2) steady state approximation of the species concentrations (Production-Loss Method). The results indicate that the concentrations observed here in this study are comparable with the HO concentrations measured and/or modeled from other studies. HO concentrations produced from ozone, formaldehyde and isoprene were by far the most important sources for HO production but the HO removal processes greatly differs between the urban and rural areas. Hydroxyl radical concentrations vary by location, time of the day, season and meteorological conditions. Comparing the HO concentrations from our study with other studies from different urban, rural and marine environments shows that hydroxyl radical concentrations in the urban areas can be lower than some pristine environments.

Cole-Cole, linear and multivariate modeling of capacitance data for on-line monitoring of biomass.

PubMed

Dabros, Michal; Dennewald, Danielle; Currie, David J; Lee, Mark H; Todd, Robert W; Marison, Ian W; von Stockar, Urs

2009-02-01

This work evaluates three techniques of calibrating capacitance (dielectric) spectrometers used for on-line monitoring of biomass: modeling of cell properties using the theoretical Cole-Cole equation, linear regression of dual-frequency capacitance measurements on biomass concentration, and multivariate (PLS) modeling of scanning dielectric spectra. The performance and robustness of each technique is assessed during a sequence of validation batches in two experimental settings of differing signal noise. In more noisy conditions, the Cole-Cole model had significantly higher biomass concentration prediction errors than the linear and multivariate models. The PLS model was the most robust in handling signal noise. In less noisy conditions, the three models performed similarly. Estimates of the mean cell size were done additionally using the Cole-Cole and PLS models, the latter technique giving more satisfactory results.

Implementing Marine Organic Aerosols Into the GEOS-Chem Model

NASA Technical Reports Server (NTRS)

Johnson, Matthew S.

2015-01-01

Marine-sourced organic aerosols (MOA) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem model. The implemented emission scheme improved the large under-prediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Model predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOA observed during the summertime at an inland site near Paris, France. Our study shows that MOA have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having > 10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly-emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.

Internal Dose from Food and Drink Ingestion in the Early Phase after the Accident

NASA Astrophysics Data System (ADS)

Kawai, Masaki; Yoshizawa, Nobuaki; Hirakawa, Sachiko; Murakami, Kana; Takizawa, Mari; Sato, Osamu; Takagi, Shunji; Miyatake, Hirokazu; Takahashi, Tomoyuki; Suzuki, Gen

2017-09-01

Activity concentrations in food and drink, represented by water and vegetables, have been monitored continuously since the Fukushima Daiichi Nuclear Power Plant accident, with a focus on radioactive cesium. On the other hand, iodine-131 was not measured systematically in the early phase after the accident. The activity concentrations of iodine-131 in food and drink are important to estimate internal exposure due to ingestion pathway. When the internal dose from ingestion in the evacuation areas is estimated, water is considered as the main ingestion pathway. In this study, we estimated the values of activity concentrations in water in the early phase after the accident, using a compartment model as an estimation method. The model uses measurement values of activity concentration and deposition rate of iodine-131 onto the ground, which is calculated from an atmospheric dispersion simulation. The model considers how drinking water would be affected by radionuclides deposited into water. We estimated the activity concentrations of water on Kawamata town and Minamisouma city during March of 2011 and the committed effective doses were 0.08 mSv and 0.06 mSv. We calculated the transfer parameters in the model for estimating the activity concentrations in the areas with a small amount of measurement data. In addition, we estimated the committed effective doses from vegetables using atmospheric dispersion simulation and FARMLAND model in case of eating certain vegetables as option information.

Meta-analysis of high-latitude nitrogen-addition and warming studies implies ecological mechanisms overlooked by land models

DOE PAGES

Bouskill, N. J.; Riley, W. J.; Tang, J. Y.

2014-12-11

Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the climate. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the aboveground and belowground responses to warming and nitrogen addition in high-latitude ecosystems, and identified absent or poorly parameterized mechanisms in CLM4.5. While the two model versions predicted similar soil carbon stock trajectories following both warming and nitrogen addition, other predicted variables (e.g., belowgroundmore » respiration) differed from observations in both magnitude and direction, indicating that CLM4.5 has inadequate underlying mechanisms for representing high-latitude ecosystems. On the basis of observational synthesis, we attribute the model–observation differences to missing representations of microbial dynamics, aboveground and belowground coupling, and nutrient cycling, and we use the observational meta-analysis to discuss potential approaches to improving the current models. However, we also urge caution concerning the selection of data sets and experiments for meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average = 72 kg ha -1 yr -1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which precludes a rigorous evaluation of the model responses to likely nitrogen perturbations. Overall, we demonstrate that elucidating ecological mechanisms via meta-analysis can identify deficiencies in ecosystem models and empirical experiments.« less

Evaluating remedial alternatives for an acid mine drainage stream: Application of a reactive transport model

USGS Publications Warehouse

Runkel, R.L.; Kimball, B.A.

2002-01-01

A reactive transport model based on one-dimensional transport and equilibrium chemistry is applied to synoptic data from an acid mine drainage stream. Model inputs include streamflow estimates based on tracer dilution, inflow chemistry based on synoptic sampling, and equilibrium constants describing acid/base, complexation, precipitation/dissolution, and sorption reactions. The dominant features of observed spatial profiles in pH and metal concentration are reproduced along the 3.5-km study reach by simulating the precipitation of Fe(III) and Al solid phases and the sorption of Cu, As, and Pb onto freshly precipitated iron-(III) oxides. Given this quantitative description of existing conditions, additional simulations are conducted to estimate the streamwater quality that could result from two hypothetical remediation plans. Both remediation plans involve the addition of CaCO3 to raise the pH of a small, acidic inflow from ???2.4 to ???7.0. This pH increase results in a reduced metal load that is routed downstream by the reactive transport model, thereby providing an estimate of post-remediation water quality. The first remediation plan assumes a closed system wherein inflow Fe(II) is not oxidized by the treatment system; under the second remediation plan, an open system is assumed, and Fe(II) is oxidized within the treatment system. Both plans increase instream pH and substantially reduce total and dissolved concentrations of Al, As, Cu, and Fe(II+III) at the terminus of the study reach. Dissolved Pb concentrations are reduced by ???18% under the first remediation plan due to sorption onto iron-(III) oxides within the treatment system and stream channel. In contrast, iron(III) oxides are limiting under the second remediation plan, and removal of dissolved Pb occurs primarily within the treatment system. This limitation results in an increase in dissolved Pb concentrations over existing conditions as additional downstream sources of Pb are not attenuated by sorption.

Rheology and Extrusion of Cement-Fly Ashes Pastes

NASA Astrophysics Data System (ADS)

Micaelli, F.; Lanos, C.; Levita, G.

2008-07-01

The addition of fly ashes in cement pastes is tested to optimize the forming of cement based material by extrusion. Two sizes of fly ashes grains are examinated. The rheology of concentrated suspensions of ashes mixes is studied with a parallel plates rheometer. In stationary flow state, tested suspensions viscosities are satisfactorily described by the Krieger-Dougherty model. An "overlapped grain" suspensions model able to describe the bimodal suspensions behaviour is proposed. For higher values of solid volume fraction, Bingham viscoplastic behaviour is identified. Results showed that the plastic viscosity and plastic yield values present minimal values for the same optimal formulation of bimodal mixes. The rheological study is extended to more concentrated systems using an extruder. Finally it is observed that the addition of 30% vol. of optimized ashes mix determined a significant reduction of required extrusion load.

Quantitative contrast-enhanced optical coherence tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Winetraub, Yonatan; SoRelle, Elliott D.; Bio-X Program, Stanford University, 299 Campus Drive, Stanford, California 94305

2016-01-11

We have developed a model to accurately quantify the signals produced by exogenous scattering agents used for contrast-enhanced Optical Coherence Tomography (OCT). This model predicts distinct concentration-dependent signal trends that arise from the underlying physics of OCT detection. Accordingly, we show that real scattering particles can be described as simplified ideal scatterers with modified scattering intensity and concentration. The relation between OCT signal and particle concentration is approximately linear at concentrations lower than 0.8 particle per imaging voxel. However, at higher concentrations, interference effects cause signal to increase with a square root dependence on the number of particles within amore » voxel. Finally, high particle concentrations cause enough light attenuation to saturate the detected signal. Predictions were validated by comparison with measured OCT signals from gold nanorods (GNRs) prepared in water at concentrations ranging over five orders of magnitude (50 fM to 5 nM). In addition, we validated that our model accurately predicts the signal responses of GNRs in highly heterogeneous scattering environments including whole blood and living animals. By enabling particle quantification, this work provides a valuable tool for current and future contrast-enhanced in vivo OCT studies. More generally, the model described herein may inform the interpretation of detected signals in modalities that rely on coherence-based detection or are susceptible to interference effects.« less

Physical constraints in the condensation of eukaryotic chromosomes. Local concentration of DNA versus linear packing ratio in higher order chromatin structures.

PubMed

Daban, J R

2000-04-11

The local concentration of DNA in metaphase chromosomes of different organisms has been determined in several laboratories. The average of these measurements is 0.17 g/mL. In the first level of chromosome condensation, DNA is wrapped around histones forming nucleosomes. This organization limits the DNA concentration in nucleosomes to 0. 3-0.4 g/mL. Furthermore, in the structural models suggested in different laboratories for the 30-40 nm chromatin fiber, the estimated DNA concentration is significantly reduced; it ranges from 0.04 to 0.27 g/mL. The DNA concentration is further reduced when the fiber is folded into the successive higher order structures suggested in different models for metaphase chromosomes; the estimated minimum decrease of DNA concentration represents an additional 40%. These observations suggest that most of the models proposed for the 30-40 nm chromatin fiber are not dense enough for the construction of metaphase chromosomes. In contrast, it is well-known that the linear packing ratio increases dramatically in each level of DNA folding in chromosomes. Thus, the consideration of the linear packing ratio is not enough for the study of chromatin condensation; the constraint resulting from the actual DNA concentration in metaphase chromosomes must be considered for the construction of models for condensed chromatin.

Improving the representation of secondary organic aerosol (SOA) in the MOZART-4 global chemical transport model

NASA Astrophysics Data System (ADS)

Mahmud, A.; Barsanti, K.

2013-07-01

The secondary organic aerosol (SOA) module in the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4) was updated by replacing existing two-product (2p) parameters with those obtained from two-product volatility basis set (2p-VBS) fits (MZ4-C1), and by treating SOA formation from the following additional volatile organic compounds (VOCs): isoprene, propene and lumped alkenes (MZ4-C2). Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base case and updated model simulations. Updates to the model resulted in significant increases in annual average SOA mass concentrations, particularly for the MZ4-C2 simulation in which the additional SOA precursor VOCs were treated. Annual average SOA concentrations predicted by the MZ4-C2 simulation were 1.00 ± 1.04 μg m-3 in South America, 1.57 ± 1.88 μg m-3 in Indonesia, 0.37 ± 0.27 μg m-3 in the USA, and 0.47 ± 0.29 μg m-3 in Europe with corresponding increases of 178, 406, 311 and 292% over the base-case simulation, respectively, primarily due to inclusion of isoprene. The increases in predicted SOA mass concentrations resulted in corresponding increases in SOA contributions to annual average total aerosol optical depth (AOD) by ~ 1-6%. Estimated global SOA production was 5.8, 6.6 and 19.1 Tg yr-1 with corresponding burdens of 0.22, 0.24 and 0.59 Tg for the base-case, MZ4-C1 and MZ4-C2 simulations, respectively. The predicted SOA budgets fell well within reported ranges for comparable modeling studies, 6.7 to 96 Tg yr-1, but were lower than recently reported observationally constrained values, 50 to 380 Tg yr-1. For MZ4-C2, simulated SOA concentrations at the surface also were in reasonable agreement with comparable modeling studies and observations. Total organic aerosol (OA) mass concentrations at the surface, however, were slightly over-predicted in Europe, Amazonian regions and Malaysian Borneo (Southeast Asia) during certain months of the year, and under-predicted in most sites in Asia; relative to those regions, the model performed better for sites in North America. Overall, with the inclusion of additional SOA precursors (MZ4-C2), namely isoprene, MOZART-4 showed consistently better skill (NMB (normalized mean bias) of -11 vs. -26%) in predicting total OA levels and spatial distributions of SOA as compared with unmodified MOZART-4. Treatment of SOA formation by these known precursors (isoprene, propene and lumped alkenes) may be particularly important when MOZART-4 output is used to generate boundary conditions for regional air quality simulations that require more accurate representation of SOA concentrations and distributions.

Software sensors for biomass concentration in a SSC process using artificial neural networks and support vector machine.

PubMed

Acuña, Gonzalo; Ramirez, Cristian; Curilem, Millaray

2014-01-01

The lack of sensors for some relevant state variables in fermentation processes can be coped by developing appropriate software sensors. In this work, NARX-ANN, NARMAX-ANN, NARX-SVM and NARMAX-SVM models are compared when acting as software sensors of biomass concentration for a solid substrate cultivation (SSC) process. Results show that NARMAX-SVM outperforms the other models with an SMAPE index under 9 for a 20 % amplitude noise. In addition, NARMAX models perform better than NARX models under the same noise conditions because of their better predictive capabilities as they include prediction errors as inputs. In the case of perturbation of initial conditions of the autoregressive variable, NARX models exhibited better convergence capabilities. This work also confirms that a difficult to measure variable, like biomass concentration, can be estimated on-line from easy to measure variables like CO₂ and O₂ using an adequate software sensor based on computational intelligence techniques.

Nonlinear software sensor for monitoring genetic regulation processes with noise and modeling errors

NASA Astrophysics Data System (ADS)

Ibarra-Junquera, V.; Torres, L. A.; Rosu, H. C.; Argüello, G.; Collado-Vides, J.

2005-07-01

Nonlinear control techniques by means of a software sensor that are commonly used in chemical engineering could be also applied to genetic regulation processes. We provide here a realistic formulation of this procedure by introducing an additive white Gaussian noise, which is usually found in experimental data. Besides, we include model errors, meaning that we assume we do not know the nonlinear regulation function of the process. In order to illustrate this procedure, we employ the Goodwin dynamics of the concentrations [B. C. Goodwin, Temporal Oscillations in Cells (Academic, New York, 1963)] in the simple form recently applied to single gene systems and some operon cases [H. De Jong, J. Comput. Biol. 9, 67 (2002)], which involves the dynamics of the mRNA, given protein and metabolite concentrations. Further, we present results for a three gene case in coregulated sets of transcription units as they occur in prokaryotes. However, instead of considering their full dynamics, we use only the data of the metabolites and a designed software sensor. We also show, more generally, that it is possible to rebuild the complete set of nonmeasured concentrations despite the uncertainties in the regulation function or, even more, in the case of not knowing the mRNA dynamics. In addition, the rebuilding of concentrations is not affected by the perturbation due to the additive white Gaussian noise and also we managed to filter the noisy output of the biological system.

Additivity of Pyrethroid Actions on Sodium Influx in Cerebrocortical Neurons in Primary Culture

PubMed Central

Cao, Zhengyu; Shafer, Timothy J.; Crofton, Kevin M.; Gennings, Chris

2011-01-01

Background: Pyrethroid insecticides bind to voltage-gated sodium channels and modify their gating kinetics, thereby disrupting neuronal function. Although previous work has tested the additivity of pyrethroids in vivo, this has not been assessed directly at the primary molecular target using a functional measure. Objectives: We investigated the potency and efficacy of 11 structurally diverse food-use pyrethroids to evoke sodium (Na+) influx in neurons and tested the hypothesis of dose additivity for a mixture of these same 11 compounds. Methods: We determined pyrethroid-induced increases in Na+ influx in primary cultures of cerebrocortical neurons using the Na+-sensitive dye sodium-binding benzofuran isophthalate (SBFI). Concentration-dependent responses for 11 pyrethroids were determined, and the response to dilutions of a mixture of all 11 compounds at an equimolar mixing ratio was assessed. Additivity was tested assuming a dose-additive model. Results: Seven pyrethroids produced concentration-dependent, tetrodotoxin-sensitive Na+ influx. The rank order of potency was deltamethrin > S-bioallethrin > β-cyfluthrin > λ-cyhalothrin > esfenvalerate > tefluthrin > fenpropathrin. Cypermethrin and bifenthrin produced modest increases in Na+ influx, whereas permethrin and resmethrin were inactive. When all 11 pyrethroids were present at an equimolar mixing ratio, their actions on Na+ influx were consistent with a dose-additive model. Conclusions: These data provide in vitro relative potency and efficacy measurements for 7 pyrethroid compounds in intact mammalian neurons. Despite differences in individual compound potencies, we found the action of a mixture of all 11 pyrethroids to be additive when we used an appropriate statistical model. These results are consistent with a previous report of the additivity of pyrethroids in vivo. PMID:21665567

A framework for the use of single-chemical transcriptomics data in predicting the hazards associated with complex mixtures of polycyclic aromatic hydrocarbons.

PubMed

Labib, Sarah; Williams, Andrew; Kuo, Byron; Yauk, Carole L; White, Paul A; Halappanavar, Sabina

2017-07-01

The assumption of additivity applied in the risk assessment of environmental mixtures containing carcinogenic polycyclic aromatic hydrocarbons (PAHs) was investigated using transcriptomics. MutaTMMouse were gavaged for 28 days with three doses of eight individual PAHs, two defined mixtures of PAHs, or coal tar, an environmentally ubiquitous complex mixture of PAHs. Microarrays were used to identify differentially expressed genes (DEGs) in lung tissue collected 3 days post-exposure. Cancer-related pathways perturbed by the individual or mixtures of PAHs were identified, and dose-response modeling of the DEGs was conducted to calculate gene/pathway benchmark doses (BMDs). Individual PAH-induced pathway perturbations (the median gene expression changes for all genes in a pathway relative to controls) and pathway BMDs were applied to models of additivity [i.e., concentration addition (CA), generalized concentration addition (GCA), and independent action (IA)] to generate predicted pathway-specific dose-response curves for each PAH mixture. The predicted and observed pathway dose-response curves were compared to assess the sensitivity of different additivity models. Transcriptomics-based additivity calculation showed that IA accurately predicted the pathway perturbations induced by all mixtures of PAHs. CA did not support the additivity assumption for the defined mixtures; however, GCA improved the CA predictions. Moreover, pathway BMDs derived for coal tar were comparable to BMDs derived from previously published coal tar-induced mouse lung tumor incidence data. These results suggest that in the absence of tumor incidence data, individual chemical-induced transcriptomics changes associated with cancer can be used to investigate the assumption of additivity and to predict the carcinogenic potential of a mixture.

Homotopic solutions for unsteady second grade liquid utilizing non-Fourier double diffusion concept

NASA Astrophysics Data System (ADS)

Sohail, A.; Khan, W. A.; Khan, M.; Shah, S. I. A.

Main purpose of the current work is to investigate the features of unsteady Cattaneo-Christov heat and mass flux models on the second grade fluid over a stretching surface. The characteristics of unsteady Cattaneo-Christov heat and mass flux models are incorporated in the energy and concentration equations. The unsteady Cattaneo-Christov heat and mass flux models are the generalization of Fourier's and Fick's laws in which the time space upper-convected derivative are utilized to describe the heat conduction and mass diffusion phenomena. The suitable transformations are used to alter the governing partial differential equations into the ordinary differential equations. The resulting problem under consideration is solved analytically by using the homotopy analysis method (HAM). The effect of non-dimensional pertinent parameters on the temperature and concentration distribution are deliberated by using graphs and tables. Results show that the temperature and concentration profiles diminish for augmented values of the thermal and concentration relaxation parameters. Additionally, it is perceived that the temperature and concentration profiles are higher in case of classical Fourier's and Fick's laws as compared to non-Fourier's and non-Fick's laws.

Effects of ethanol addition on micellar solubilization and plume migration during surfactant enhanced recovery of tetrachloroethene.

PubMed

Taylor, Tammy P; Rathfelder, Klaus M; Pennell, Kurt D; Abriola, Linda M

2004-03-01

Alcohol addition has been suggested for use in combination with surfactant flushing to enhance solubilization kinetics and permit density control of dense non-aqueous phase liquid (DNAPL)-laden surfactant plumes. This study examined the effects of adding ethanol (EtOH) to a 4% Tween 80 (polyoxyethylene (20) sorbitan monooleate) solution used to flush tetrachloroethene (PCE)-contaminated porous media. The influence of EtOH concentration, subsurface layering and scale on flushing solution delivery and PCE recovery was investigated through a combination of experimental and mathematical modeling studies. Results of batch experiments demonstrated that the addition of 2.5%, 5% and 10% (wt.) EtOH incrementally increased the PCE solubilization capacity and viscosity of the surfactant solution, while reducing solution density from 1.002 to 0.986 g/cm3. Effluent concentration data obtained from one-dimensional (1-D) column experiments were used to characterize rate-limited micellar solubilization of residual PCE, which was strongly dependent upon flow velocity and weakly dependent upon EtOH concentration. Two-dimensional (2-D) box studies illustrated that minor differences (0.008 g/cm3) between flushing and resident solution density can strongly influence surfactant front propagation. A two-dimensional multiphase simulator, MISER, was used to model the influence of EtOH composition on the aqueous flow field and PCE mass recovery. The ability of the numerical simulator to predict effluent concentrations and front propagation was demonstrated for both 1-D columns and 2-D boxes flushed with EtOH-amended Tween 80 solutions. Results of this study quantify the potential influence of alcohol addition on surfactant solution properties and solubilization capacity, and demonstrate the importance of considering small density variations in remedial design.

Simultaneous Spectrophotometric Determination of Rifampicin, Isoniazid and Pyrazinamide in a Single Step

PubMed Central

Asadpour-Zeynali, Karim; Saeb, Elhameh

2016-01-01

Three antituberculosis medications are investigated in this work consist of rifampicin, isoniazid and pyrazinamide. The ultra violet (UV) spectra of these compounds are overlapped, thus use of suitable chemometric methods are helpful for simultaneous spectrophotometric determination of them. A generalized version of net analyte signal standard addition method (GNASSAM) was used for determination of three antituberculosis medications as a model system. In generalized net analyte signal standard addition method only one standard solution was prepared for all analytes. This standard solution contains a mixture of all analytes of interest, and the addition of such solution to sample, causes increases in net analyte signal of each analyte which are proportional to the concentrations of analytes in added standards solution. For determination of concentration of each analyte in some synthetic mixtures, the UV spectra of pure analytes and each sample were recorded in the range of 210 nm-550 nm. The standard addition procedure was performed for each sample and the UV spectrum was recorded after each addition and finally the results were analyzed by net analyte signal method. Obtained concentrations show acceptable performance of GNASSAM in these cases. PMID:28243267

Population pharmacokinetics of valnemulin in swine.

PubMed

Zhao, D H; Zhang, Z; Zhang, C Y; Liu, Z C; Deng, H; Yu, J J; Guo, J P; Liu, Y H

2014-02-01

This study was carried out in 121 pigs to develop a population pharmacokinetic (PPK) model by oral (p.o.) administration of valnemulin at a single dose of 10 mg/kg. Serum biochemistry parameters of each pig were determined prior to drug administration. Three to five blood samples were collected at random time points, but uniformly distributed in the absorption, distribution, and elimination phases of drug disposition. Plasma concentrations of valnemulin were determined by high-performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS). The concentration-time data were fitted to PPK models using nonlinear mixed effect modeling (NONMEM) with G77 FORTRAN compiler. NONMEM runs were executed using Wings for NONMEM. Fixed effects of weight, age, sex as well as biochemistry parameters, which may influence the PK of valnemulin, were investigated. The drug concentration-time data were adequately described by a one-compartmental model with first-order absorption. A random effect model of valnemulin revealed a pattern of log-normal distribution, and it satisfactorily characterized the observed interindividual variability. The distribution of random residual errors, however, suggested an additive model for the initial phase (<12 h) followed by a combined model that consists of both proportional and additive features (≥ 12 h), so that the intra-individual variability could be sufficiently characterized. Covariate analysis indicated that body weight had a conspicuous effect on valnemulin clearance (CL/F). The featured population PK values of Ka , V/F and CL/F were 0.292/h, 63.0 L and 41.3 L/h, respectively. © 2013 John Wiley & Sons Ltd.

A general circulation model study of atmospheric carbon monoxide

NASA Technical Reports Server (NTRS)

Pinto, J. P.; Rind, D.; Russell, G. L.; Lerner, J. A.; Hansen, J. E.; Yung, Y. L.; Hameed, S.

1983-01-01

The carbon monoxide cycle is studied by incorporating the known and hypothetical sources and sinks in a tracer model that uses the winds generated by a general circulation model. Photochemical production and loss terms, which depend on OH radical concentrations, are calculated in an interactive fashion. The computed global distribution and seasonal variations of CO are compared with observations to obtain constraints on the distribution and magnitude of the sources and sinks of CO, and on the tropospheric abundance of OH. The simplest model that accounts for available observations requires a low latitude plant source of about 1.3 x 10 to the 15th g/yr, in addition to sources from incomplete combustion of fossil fuels and oxidation of methane. The globally averaged OH concentration calculated in the model is 750,000/cu cm. Models that calculate globally averaged OH concentrations much lower than this nominal value are not consistent with the observed variability of CO. Such models are also inconsistent with measurements of CO isotopic abundances, which imply the existence of plant sources.

On the Determination of Uncertainty and Limit of Detection in Label-Free Biosensors.

PubMed

Lavín, Álvaro; Vicente, Jesús de; Holgado, Miguel; Laguna, María F; Casquel, Rafael; Santamaría, Beatriz; Maigler, María Victoria; Hernández, Ana L; Ramírez, Yolanda

2018-06-26

A significant amount of noteworthy articles reviewing different label-free biosensors are being published in the last years. Most of the times, the comparison among the different biosensors is limited by the procedure used of calculating the limit of detection and the measurement uncertainty. This article clarifies and establishes a simple procedure to determine the calibration function and the uncertainty of the concentration measured at any point of the measuring interval of a generic label-free biosensor. The value of the limit of detection arises naturally from this model as the limit at which uncertainty tends when the concentration tends to zero. The need to provide additional information, such as the measurement interval and its linearity, among others, on the analytical systems and biosensor in addition to the detection limit is pointed out. Finally, the model is applied to curves that are typically obtained in immunoassays and a discussion is made on the application validity of the model and its limitations.

Assessment of bitterness intensity and suppression effects using an Electronic Tongue

NASA Astrophysics Data System (ADS)

Legin, A.; Rudnitskaya, A.; Kirsanov, D.; Frolova, Yu.; Clapham, D.; Caricofe, R.

2009-05-01

Quantification of bitterness intensity and effectivness of bitterness suppression of a novel active pharmacological ingredient (API) being developed by GSK was performed using an Electronic Tongue (ET) based on potentiometric chemical sensors. Calibration of the ET was performed with solutions of quinine hydrochloride in the concentration range 0.4-360 mgL-1. An MLR calibration model was developed for predicting bitterness intensity expressed as "equivalent quinine concentration" of a series of solutions of quinine, bittrex and the API. Additionally the effectiveness of sucralose, mixture of aspartame and acesulfame K, and grape juice in masking the bitter taste of the API was assessed using two approaches. PCA models were produced and distances between compound containing solutions and corresponding placebos were calculated. The other approach consisted in calculating "equivalent quinine concentration" using a calibration model with respect to quinine concentration. According to both methods, the most effective taste masking was produced by grape juice, followed by the mixture of aspartame and acesulfame K.

3D-Simulation Of Concentration Distributions Inside Large-Scale Circulating Fluidized Bed Combustors

NASA Astrophysics Data System (ADS)

Wischnewski, R.; Ratschow, L.; Hartge, E. U.; Werthe, J.

With increasing size of modern CFB combustors the lateral mixing of fuels and secondary air gains more and more importance. Strong concentration gradients, which result from improper lateral mixing, can lead to operational problems, high flue gas emissions and lower boiler efficiencies. A 3D-model for the simulation of local gas and solids concentrations inside industrial-sized CFB boilers has been developed. The model is based on a macroscopic approach and considers all major mechanisms during fuel spreading and subsequent combustion of char and volatiles. Typical characteristics of modern boilers like staged combustion, a smaller cross-sectional area in the lower section of the combustion chamber and the co-combustion of additional fuels with coal can be considered. The 252 MWth combustor of Stadtwerke Duisburg AG is used for the validation of the model. A comprehensive picture of the local conditions inside the combustion chamber is achieved by the combination of local gas measurements and the three-dimensional simulation of concentration distributions.

A study of the tyramine/glucose Maillard reaction: Variables, characterization, cytotoxicity and preliminary application.

PubMed

Jiang, Wei; Chen, Yaxin; He, Xiaoxia; Hu, Shiwei; Li, Shijie; Liu, Yu

2018-01-15

The tyramine/glucose Maillard reaction was proposed as an emerging tool for tyramine reduction in a model system and two commercial soy sauce samples. The model system was composed of tyramine and glucose in buffer solutions with or without NaCl. The results showed that tyramine was reduced in the model system, and the reduction rate was affected by temperature, heating time, initial pH value, NaCl concentration, initial glucose concentration and initial tyramine concentration. Changes in fluorescence intensity and ultraviolet-visible (UV-vis) absorption spectra showed three stages of the Maillard reaction between tyramine and glucose. Cytotoxicity assay demonstrated that tyramine/glucose Maillard reaction products (MRPs) were significantly less toxic than that of tyramine (p<0.05). Moreover, tyramine concentration in soy sauce samples was significantly reduced when heated with the addition of glucose (p<0.05). Experimental results showed that the tyramine/glucose Maillard reaction is a promising method for tyramine reduction in foods. Copyright © 2017 Elsevier Ltd. All rights reserved.

Optimization of extraction of chitin from procambarus clarkia shell by Box-Behnken design

NASA Astrophysics Data System (ADS)

Dong, Fang; Qiu, Hailong; Jia, Shaoqian; Dai, Cuiping; Kong, Qingxin; Xu, Changliang

2018-06-01

This paper investigated the optimizing extraction processing of chitin from procambarus clarkia shell by Box-Behnken design. Firstly, four independent variables were explored in single factor experiments, namely, concentration of hydrochloric acid, soaking time, concentration of sodium hydroxide and reaction time. Then, based on the results of the above experiments, four factors and three levels experiments were planned by Box-Behnken design. According to the experimental results, we harvested a second-order polynomial equation using multiple regression analysis. In addition, the optimum extraction process of chitin of the model was obtained: concentration of HCl solution 1.54mol/L, soaking time 19.87h, concentration of NaOH solution 2.9mol/L and reaction time 3.54h. For proving the accuracy of the model, we finished the verification experiment under the following conditions: concentration of hydrochloric acid 1.5mol/L, soaking time 20h, concentration of sodium hydroxide 3mol/L and reaction time 3.5h. The actual yield of chitin reached 18.76%, which was very close to the predicted yield (18.66%) of the model. The result indicated that the optimum extraction processing of chitin was feasible and practical.

Spatially distributed environmental fate modelling of terbuthylazine in a mesoscale agricultural catchment using passive sampler data

NASA Astrophysics Data System (ADS)

Gassmann, Matthias; Farlin, Julien; Gallé, Tom

2017-04-01

Agricultural application of herbicides often leads to significant herbicide losses to receiving rivers. The impact of agricultural practices on water pollution can be assessed by process-based reactive transport modelling using catchment scale models. Prior to investigations of management practices, these models have to be calibrated using sampling data. However, most previous studies only used concentrations at the catchment outlet for model calibration and validation. Thus, even if the applied model is spatially distributed, predicted spatial differences of pesticide loss cannot be directly compared to observations. In this study, we applied the spatially distributed reactive transport model Zin-AgriTra in the mesoscale (78 km2) catchment of the Wark River in Luxembourg in order to simulate concentrations of terbuthylazine in river water. In contrast to former studies, we used six sampling points, equipped with passive samplers, for pesticide model validation. Three samplers were located in the main channel of the river and three in smaller tributaries. At each sampling point, event mean concentration of six events from May to July 2011 were calculated by subtraction of baseflow-mass from total collected mass assuming time-proportional uptake by passive samplers. Continuous discharge measurements and high-resolution autosampling during events allowed for accurate load calculations at the outlet. Detailed information about maize cultivation in the catchment and nation-wide terbuthylazine application statistics (341 g/ha in the 3rd week of May) were used for a definition of the pesticide input function of the model. The hydrological model was manually calibrated to fit baseflow and spring/summer events. Substance fluxes were calibrated using a Latin Hypercube of physico-chemical substance characteristics as provided by the literature: surface soil half-lives of 10-35 d, Freundlich KOC of 150-330 ml/g, Freundlich n of 0.9 - 1 and adsorption/desorption kinetics of 20 - 80 1/d. Daily discharge simulations resulted in high Kling-Gupta efficiencies (KGE) for the calibration and the validation period (KGE > 0.70). Overall, terbuthylazine concentrations could be successfully reproduced with maximum KGE > 0.90 for all concentrations in the catchment and loads at the outlet. The generally lower concentrations in the tributaries that were measured by the passive samplers and the declining concentrations towards the outlet in the main channel could be reproduced by the model. The model simulated overland flow to be the major source of terbuthylazine in the main channel and soil water fluxes to be the most important pathways in the tributaries. Simulation results suggest that less than 0.01 % of applied terbuthylazine mass was exported to the river in the Wark catchment and less than 5 % of the exported mass was originating from the sampled tributaries. In addition to calibration of substance characteristics, passive sampler data was helpful in model setup of application field connectivity. Since the spatial resolution of the model was 50m, input maps sometimes showed a field to be directly connected to a river, whereas it was in reality separated from it by a 30m wide field or forest strip. Such misconfigurations leading to high concentrations in tributaries could easily be identified by comparing model results to passive sampler data. In conclusion, assigning different transport pathways of terbuthylazine to the rivers by model simulations was helped by using the additional spatial information on pesticide concentrations gained from passive samplers.

A simple physiologically based pharmacokinetic model evaluating the effect of anti-nicotine antibodies on nicotine disposition in the brains of rats and humans

PubMed Central

Saylor, Kyle; Zhang, Chenming

2017-01-01

Physiologically based pharmacokinetic (PBPK) modeling was applied to investigate the effects of anti-nicotine antibodies on nicotine disposition in the brains of rats and humans. Successful construction of both rat and human models was achieved by fitting model outputs to published nicotine concentration time course data in the blood and in the brain. Key parameters presumed to have the most effect on the ability of these antibodies to prevent nicotine from entering the brain were selected for investigation using the human model. These parameters, which included antibody affinity for nicotine, antibody cross-reactivity with cotinine, and antibody concentration, were broken down into different, clinically-derived in silico treatment levels and fed into the human PBPK model. Model predictions suggested that all three parameters, in addition to smoking status, have a sizable impact on anti-nicotine antibodies’ ability to prevent nicotine from entering the brain and that the antibodies elicited by current human vaccines do not have sufficient binding characteristics to reduce brain nicotine concentrations. If the antibody binding characteristics achieved in animal studies can similarly be achieved in human studies, however, nicotine vaccine efficacy in terms of brain nicotine concentration reduction is predicted to meet threshold values for alleviating nicotine dependence. PMID:27473014

Early warning of limit-exceeding concentrations of cyanobacteria and cyanotoxins in drinking water reservoirs by inferential modelling.

PubMed

Recknagel, Friedrich; Orr, Philip T; Bartkow, Michael; Swanepoel, Annelie; Cao, Hongqing

2017-11-01

An early warning scheme is proposed that runs ensembles of inferential models for predicting the cyanobacterial population dynamics and cyanotoxin concentrations in drinking water reservoirs on a diel basis driven by in situ sonde water quality data. When the 10- to 30-day-ahead predicted concentrations of cyanobacteria cells or cyanotoxins exceed pre-defined limit values, an early warning automatically activates an action plan considering in-lake control, e.g. intermittent mixing and ad hoc water treatment in water works, respectively. Case studies of the sub-tropical Lake Wivenhoe (Australia) and the Mediterranean Vaal Reservoir (South Africa) demonstrate that ensembles of inferential models developed by the hybrid evolutionary algorithm HEA are capable of up to 30days forecasts of cyanobacteria and cyanotoxins using data collected in situ. The resulting models for Dolicospermum circinale displayed validity for up to 10days ahead, whilst concentrations of Cylindrospermopsis raciborskii and microcystins were successfully predicted up to 30days ahead. Implementing the proposed scheme for drinking water reservoirs enhances current water quality monitoring practices by solely utilising in situ monitoring data, in addition to cyanobacteria and cyanotoxin measurements. Access to routinely measured cyanotoxin data allows for development of models that predict explicitly cyanotoxin concentrations that avoid to inadvertently model and predict non-toxic cyanobacterial strains. Copyright © 2017 Elsevier B.V. All rights reserved.

Influence of precision of emission characteristic parameters on model prediction error of VOCs/formaldehyde from dry building material.

PubMed

Wei, Wenjuan; Xiong, Jianyin; Zhang, Yinping

2013-01-01

Mass transfer models are useful in predicting the emissions of volatile organic compounds (VOCs) and formaldehyde from building materials in indoor environments. They are also useful for human exposure evaluation and in sustainable building design. The measurement errors in the emission characteristic parameters in these mass transfer models, i.e., the initial emittable concentration (C 0), the diffusion coefficient (D), and the partition coefficient (K), can result in errors in predicting indoor VOC and formaldehyde concentrations. These errors have not yet been quantitatively well analyzed in the literature. This paper addresses this by using modelling to assess these errors for some typical building conditions. The error in C 0, as measured in environmental chambers and applied to a reference living room in Beijing, has the largest influence on the model prediction error in indoor VOC and formaldehyde concentration, while the error in K has the least effect. A correlation between the errors in D, K, and C 0 and the error in the indoor VOC and formaldehyde concentration prediction is then derived for engineering applications. In addition, the influence of temperature on the model prediction of emissions is investigated. It shows the impact of temperature fluctuations on the prediction errors in indoor VOC and formaldehyde concentrations to be less than 7% at 23±0.5°C and less than 30% at 23±2°C.

Prediction of the partitioning behaviour of proteins in aqueous two-phase systems using only their amino acid composition.

PubMed

Salgado, J Cristian; Andrews, Barbara A; Ortuzar, Maria Fernanda; Asenjo, Juan A

2008-01-18

The prediction of the partition behaviour of proteins in aqueous two-phase systems (ATPS) using mathematical models based on their amino acid composition was investigated. The predictive models are based on the average surface hydrophobicity (ASH). The ASH was estimated by means of models that use the three-dimensional structure of proteins and by models that use only the amino acid composition of proteins. These models were evaluated for a set of 11 proteins with known experimental partition coefficient in four-phase systems: polyethylene glycol (PEG) 4000/phosphate, sulfate, citrate and dextran and considering three levels of NaCl concentration (0.0% w/w, 0.6% w/w and 8.8% w/w). The results indicate that such prediction is feasible even though the quality of the prediction depends strongly on the ATPS and its operational conditions such as the NaCl concentration. The ATPS 0 model which use the three-dimensional structure obtains similar results to those given by previous models based on variables measured in the laboratory. In addition it maintains the main characteristics of the hydrophobic resolution and intrinsic hydrophobicity reported before. Three mathematical models, ATPS I-III, based only on the amino acid composition were evaluated. The best results were obtained by the ATPS I model which assumes that all of the amino acids are completely exposed. The performance of the ATPS I model follows the behaviour reported previously, i.e. its correlation coefficients improve as the NaCl concentration increases in the system and, therefore, the effect of the protein hydrophobicity prevails over other effects such as charge or size. Its best predictive performance was obtained for the PEG/dextran system at high NaCl concentration. An increase in the predictive capacity of at least 54.4% with respect to the models which use the three-dimensional structure of the protein was obtained for that system. In addition, the ATPS I model exhibits high correlation coefficients in that system being higher than 0.88 on average. The ATPS I model exhibited correlation coefficients higher than 0.67 for the rest of the ATPS at high NaCl concentration. Finally, we tested our best model, the ATPS I model, on the prediction of the partition coefficient of the protein invertase. We found that the predictive capacities of the ATPS I model are better in PEG/dextran systems, where the relative error of the prediction with respect to the experimental value is 15.6%.

Global Coupled Carbon and Nitrogen Models: Successes, Failures and What next?

NASA Astrophysics Data System (ADS)

Holland, E. A.

2011-12-01

Over the last few years, there has been a great deal of progress in modeling coupled terrestrial global carbon and nitrogen cycles and their roles in Earth System models. The collection of recent models provides some surprising results and insights. A critical question for Earth system models is: How do the coupled C/N model results impact atmospheric carbon dioxide concentrations compared to carbon only models? Some coupled models predict increased atmospheric carbon dioxide concentrations, the result expected from nitrogen-limited photosynthesis uptake of carbon dioxide, while others predict little change or decreased carbon dioxide uptake with a coupled carbon and nitrogen cycle. With this range of impacts for climate critical atmospheric carbon dioxide concentrations, there is clearly a need for additional comparison of measurements and models. Randerson et al.'s CLAMP study provided important constraints and comparison for primarily for aboveground carbon uptake. However, nitrogen supply is largely determined decomposition and soil processes. I will present comparisons of NCAR's CESM results with soil and litter carbon and nitrogen fluxes and standing stocks. These belowground data sets of both carbon and nitrogen provide important benchmarks for coupled C/N models.

Relative effects of plasma, fibrinogen concentrate, and factor XIII on ROTEM coagulation profiles in an in vitro model of massive transfusion in trauma.

PubMed

Schmidt, David E; Halmin, Märit; Wikman, Agneta; Östlund, Anders; Ågren, Anna

2017-10-01

Massive traumatic haemorrhage is aggravated through the development of trauma-induced coagulopathy, which is managed by plasma transfusion and/or fibrinogen concentrate administration. It is yet unclear whether these treatments are equally potent in ensuring adequate haemostasis, and whether additional factor XIII (FXIII) administration provides further benefits. In this study, we compared ROTEM whole blood coagulation profiles after experimental massive transfusion with different transfusion regimens in an in vitro model of dilution- and transfusion-related coagulopathy. Healthy donor blood was mixed 1 + 1 with six different transfusion regimens. Each regimen contained RBC, platelet concentrate, and either fresh frozen plasma (FFP) or Ringer's acetate (RA). The regimens were further augmented through addition of a low- or medium-dose fibrinogen concentrate and FXIII. Transfusion with FFP alone was insufficient to maintain tissue-factor activated clot strength, coincidental with a deficiency in fibrin-based clot strength. Fibrinogen concentrate conserved, but did not improve coagulation kinetics and overall clot strength. Only combination therapy with FFP and low-dose fibrinogen concentrate improved both coagulation kinetics and fibrin-based clot strength. Administration of FXIII did not result in an improvement of clot strength. In conclusion, combination therapy with both FFP and low-dose fibrinogen concentrate improved clotting time and produced firm clots, representing a possible preferred first-line regimen to manage trauma-induced coagulopathy when RBC and platelets are also transfused. Further research is required to identify optimal first-line transfusion fluids for massive traumatic haemorrhage.

The Impact of Roadside Barriers and Buildings on Near Road Concentrations of Vehicle Emissions

NASA Astrophysics Data System (ADS)

Schulte, Nico

Exposure to elevated concentrations of vehicle emitted pollutants is associated with negative health effects. Elevated concentrations are typically found within several hundred meters of high traffic roads, where atmospheric dispersion has not sufficiently diluted pollutants. Tall buildings next to roads reduce dispersion, thereby creating pollutant hot spots and increasing exposure to vehicle emissions for city residents. Roadside barriers enhance dispersion of roadway emissions and thus can be used to mitigate elevated concentrations next to large roads. The work in this thesis develops semi-empirical dispersion models that are useful for estimating near road concentrations of vehicle emissions when there are buildings or barriers next to the road. Dispersion models that account for the effect of near road barriers on concentrations are developed and evaluated with data from a wind tunnel and a field tracer study. The model evaluation shows that the primary effect of roadside barriers is enhancement of the vertical mixing by an amount proportional to the barrier height. Additionally, turbulence is enhanced in the barrier's wake, resulting in more rapid growth of the pollutant plume. The models perform well during neutral and stable atmospheric conditions. During unstable conditions the models overestimate concentrations. A model that accounts for reduction of the mean wind speed in the barrier wake is unbiased for all stabilities. Models of the impact of tall buildings next to the road on near road concentrations of vehicle emissions are developed. The models are evaluated with data from field measurements conducted in Los Angeles and Riverside counties, CA, and with data from an urban area in Hannover, Germany. The study specifically investigates dispersion in cities with significant building height variability. Model evaluation shows that vertical turbulent transport dominates dispersion in cities. The primary variables governing near road concentrations of vehicle emissions in cities are the ratio of area weighted building height to street width and the vertical averaged standard deviation of vertical velocity fluctuations. The model informs design of transit oriented developments, dense residential areas located in close proximity to transportation infrastructure, which are used to reduce pollution and greenhouse gas emissions due to transportation.

A mechanistic modelling approach to polymer dissolution using magnetic resonance microimaging.

PubMed

Kaunisto, Erik; Abrahmsen-Alami, Susanna; Borgquist, Per; Larsson, Anette; Nilsson, Bernt; Axelsson, Anders

2010-10-15

In this paper a computationally efficient mathematical model describing the swelling and dissolution of a polyethylene oxide tablet is presented. The model was calibrated against polymer release, front position and water concentration profile data inside the gel layer, using two different diffusion models. The water concentration profiles were obtained from magnetic resonance microimaging data which, in addition to the previously used texture analysis method, can help to validate and discriminate between the mechanisms of swelling, diffusion and erosion in relation to the dissolution process. Critical parameters were identified through a comprehensive sensitivity analysis, and the effect of hydrodynamic shearing was investigated by using two different stirring rates. Good agreement was obtained between the experimental results and the model. Copyright © 2010 Elsevier B.V. All rights reserved.

From intermediate anisotropic to isotropic friction at large strain rates to account for viscosity thickening in polymer solutions

NASA Astrophysics Data System (ADS)

Stephanou, Pavlos S.; Kröger, Martin

2018-05-01

The steady-state extensional viscosity of dense polymeric liquids in elongational flows is known to be peculiar in the sense that for entangled polymer melts it monotonically decreases—whereas for concentrated polymer solutions it increases—with increasing strain rate beyond the inverse Rouse time. To shed light on this issue, we solve the kinetic theory model for concentrated polymer solutions and entangled melts proposed by Curtiss and Bird, also known as the tumbling-snake model, supplemented by a variable link tension coefficient that we relate to the uniaxial nematic order parameter of the polymer. As a result, the friction tensor is increasingly becoming isotropic at large strain rates as the polymer concentration decreases, and the model is seen to capture the experimentally observed behavior. Additional refinements may supplement the present model to capture very strong flows. We furthermore derive analytic expressions for small rates and the linear viscoelastic behavior. This work builds upon our earlier work on the use of the tumbling-snake model under shear and demonstrates its capacity to improve our microscopic understanding of the rheology of entangled polymer melts and concentrated polymer solutions.

Mississippi River nitrate loads from high frequency sensor measurements and regression-based load estimation

USGS Publications Warehouse

Pellerin, Brian A.; Bergamaschi, Brian A.; Gilliom, Robert J.; Crawford, Charles G.; Saraceno, John F.; Frederick, C. Paul; Downing, Bryan D.; Murphy, Jennifer C.

2014-01-01

Accurately quantifying nitrate (NO3–) loading from the Mississippi River is important for predicting summer hypoxia in the Gulf of Mexico and targeting nutrient reduction within the basin. Loads have historically been modeled with regression-based techniques, but recent advances with high frequency NO3– sensors allowed us to evaluate model performance relative to measured loads in the lower Mississippi River. Patterns in NO3– concentrations and loads were observed at daily to annual time steps, with considerable variability in concentration-discharge relationships over the two year study. Differences were particularly accentuated during the 2012 drought and 2013 flood, which resulted in anomalously high NO3– concentrations consistent with a large flush of stored NO3– from soil. The comparison between measured loads and modeled loads (LOADEST, Composite Method, WRTDS) showed underestimates of only 3.5% across the entire study period, but much larger differences at shorter time steps. Absolute differences in loads were typically greatest in the spring and early summer critical to Gulf hypoxia formation, with the largest differences (underestimates) for all models during the flood period of 2013. In additional to improving the accuracy and precision of monthly loads, high frequency NO3– measurements offer additional benefits not available with regression-based or other load estimation techniques.

Comparison of hybrid receptor models to locate PCB sources in Chicago

NASA Astrophysics Data System (ADS)

Hsu, Ying-Kuang; Holsen, Thomas M.; Hopke, Philip K.

Results of three hybrid receptor models, potential source contribution function (PSCF), concentration weighted trajectory (CWT), and residence time weighted concentration (RTWC), were compared for locating polychlorinated biphenyl (PCB) sources contributing to the atmospheric concentrations in Chicago. Variations of these models, including PSCF using mean and 75% criterion concentrations, joint probability PSCF (JP-PSCF), changes of point filters and grid cell sizes for RTWC, and PSCF using wind trajectories started at different altitudes, are also discussed. Modeling results were relatively consistent between models. However, no single model provided as complete information as was obtained by using all of them. CWT and 75% PSCF appears to be able to distinguish between larger sources and moderate ones. RTWC resolved high potential source areas. RTWC and JP-PSCF pooling data from all sampling sites removed the trailing effect often seen in PSCF modeling. PSCF results using average concentration criteria, appears to identify both moderate and major sources. Each model has advantages and disadvantages. However, used in combination, they provide information that is not available if only one of them is used. For short-range atmospheric transport, PSCF results were consistent when using wind trajectories starting at different heights. Based on the archived PCB data, the modeling results indicate there is a large potential source area between Joliet and Kankakee, IL, and two moderate sources to the northwest and south of Chicago. On the south side of Chicago in the neighborhood of Lake Calumet, several PCB sources were identified. Other unidentified potential source location(s) will require additional upwind/downwind field sampling to verify modeling results.

Relations between continuous real-time physical properties and discrete water-quality constituents in the Little Arkansas River, south-central Kansas, 1998-2014

USGS Publications Warehouse

Rasmussen, Patrick P.; Eslick, Patrick J.; Ziegler, Andrew C.

2016-08-11

Water from the Little Arkansas River is used as source water for artificial recharge of the Equus Beds aquifer, one of the primary water-supply sources for the city of Wichita, Kansas. The U.S. Geological Survey has operated two continuous real-time water-quality monitoring stations since 1995 on the Little Arkansas River in Kansas. Regression models were developed to establish relations between discretely sampled constituent concentrations and continuously measured physical properties to compute concentrations of those constituents of interest. Site-specific regression models were originally published in 2000 for the near Halstead and near Sedgwick U.S. Geological Survey streamgaging stations and the site-specific regression models were then updated in 2003. This report updates those regression models using discrete and continuous data collected during May 1998 through August 2014. In addition to the constituents listed in the 2003 update, new regression models were developed for total organic carbon. The real-time computations of water-quality concentrations and loads are available at http://nrtwq.usgs.gov. The water-quality information in this report is important to the city of Wichita because water-quality information allows for real-time quantification and characterization of chemicals of concern (including chloride), in addition to nutrients, sediment, bacteria, and atrazine transported in the Little Arkansas River. The water-quality information in this report aids in the decision making for water treatment before artificial recharge.

Theoretical foundation for measuring the groundwater age distribution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardner, William Payton; Arnold, Bill Walter

2014-01-01

In this study, we use PFLOTRAN, a highly scalable, parallel, flow and reactive transport code to simulate the concentrations of 3H, 3He, CFC-11, CFC-12, CFC-113, SF6, 39Ar, 81Kr, 4He and themean groundwater age in heterogeneous fields on grids with an excess of 10 million nodes. We utilize this computational platform to simulate the concentration of multiple tracers in high-resolution, heterogeneous 2-D and 3-D domains, and calculate tracer-derived ages. Tracer-derived ages show systematic biases toward younger ages when the groundwater age distribution contains water older than the maximum tracer age. The deviation of the tracer-derived age distribution from the true groundwatermore » age distribution increases with increasing heterogeneity of the system. However, the effect of heterogeneity is diminished as the mean travel time gets closer the tracer age limit. Age distributions in 3-D domains differ significantly from 2-D domains. 3D simulations show decreased mean age, and less variance in age distribution for identical heterogeneity statistics. High-performance computing allows for investigation of tracer and groundwater age systematics in high-resolution domains, providing a platform for understanding and utilizing environmental tracer and groundwater age information in heterogeneous 3-D systems. Groundwater environmental tracers can provide important constraints for the calibration of groundwater flow models. Direct simulation of environmental tracer concentrations in models has the additional advantage of avoiding assumptions associated with using calculated groundwater age values. This study quantifies model uncertainty reduction resulting from the addition of environmental tracer concentration data. The analysis uses a synthetic heterogeneous aquifer and the calibration of a flow and transport model using the pilot point method. Results indicate a significant reduction in the uncertainty in permeability with the addition of environmental tracer data, relative to the use of hydraulic measurements alone. Anthropogenic tracers and their decay products, such as CFC11, 3H, and 3He, provide significant constraint oninput permeability values in the model. Tracer data for 39Ar provide even more complete information on the heterogeneity of permeability and variability in the flow system than the anthropogenic tracers, leading to greater parameter uncertainty reduction.« less

High Frequency Acoustic Reflection and Transmission in Ocean Sediments

DTIC Science & Technology

2003-09-30

Development of a physical model of high-frequency acoustic interaction with the ocean floor, including penetration through and reflection from smooth and...experiments and additional laboratory measurements in the ARL:UT sand tank, an improved model of sediment acoustics will be developed that is...distinct areas of concentration: development of a broadband the oretical model to describe the acoustic interaction with the ocean floor in littoral

Estimating Regional Spatial and Temporal Variability of PM2.5 Concentrations Using Satellite Data, Meteorology, and Land Use Information

PubMed Central

Liu, Yang; Paciorek, Christopher J.; Koutrakis, Petros

2009-01-01

Background Studies of chronic health effects due to exposures to particulate matter with aerodynamic diameters ≤ 2.5 μm (PM2.5) are often limited by sparse measurements. Satellite aerosol remote sensing data may be used to extend PM2.5 ground networks to cover a much larger area. Objectives In this study we examined the benefits of using aerosol optical depth (AOD) retrieved by the Geostationary Operational Environmental Satellite (GOES) in conjunction with land use and meteorologic information to estimate ground-level PM2.5 concentrations. Methods We developed a two-stage generalized additive model (GAM) for U.S. Environmental Protection Agency PM2.5 concentrations in a domain centered in Massachusetts. The AOD model represents conditions when AOD retrieval is successful; the non-AOD model represents conditions when AOD is missing in the domain. Results The AOD model has a higher predicting power judged by adjusted R2 (0.79) than does the non-AOD model (0.48). The predicted PM2.5 concentrations by the AOD model are, on average, 0.8–0.9 μg/m3 higher than the non-AOD model predictions, with a more smooth spatial distribution, higher concentrations in rural areas, and the highest concentrations in areas other than major urban centers. Although AOD is a highly significant predictor of PM2.5, meteorologic parameters are major contributors to the better performance of the AOD model. Conclusions GOES aerosol/smoke product (GASP) AOD is able to summarize a set of weather and land use conditions that stratify PM2.5 concentrations into two different spatial patterns. Even if land use regression models do not include AOD as a predictor variable, two separate models should be fitted to account for different PM2.5 spatial patterns related to AOD availability. PMID:19590678

Effects of three veterinary antibiotics and their binary mixtures on two green alga species.

PubMed

Carusso, S; Juárez, A B; Moretton, J; Magdaleno, A

2018-03-01

The individual and combined toxicities of chlortetracycline (CTC), oxytetracycline (OTC) and enrofloxacin (ENF) have been examined in two green algae representative of the freshwater environment, the international standard strain Pseudokichneriella subcapitata and the native strain Ankistrodesmus fusiformis. The toxicities of the three antibiotics and their mixtures were similar in both strains, although low concentrations of ENF and CTC + ENF were more toxic in A. fusiformis than in the standard strain. The toxicological interactions of binary mixtures were predicted using the two classical models of additivity: Concentration Addition (CA) and Independent Action (IA), and compared to the experimentally determined toxicities over a range of concentrations between 0.1 and 10 mg L -1 . The CA model predicted the inhibition of algal growth in the three mixtures in P. subcapitata, and in the CTC + OTC and CTC + ENF mixtures in A. fusiformis. However, this model underestimated the experimental results obtained in the OTC + ENF mixture in A. fusiformis. The IA model did not predict the experimental toxicological effects of the three mixtures in either strain. The sum of the toxic units (TU) for the mixtures was calculated. According to these values, the binary mixtures CTC + ENF and OTC + ENF showed an additive effect, and the CTC + OTC mixture showed antagonism in P. subcapitata, whereas the three mixtures showed synergistic effects in A. fusiformis. Although A. fusiformis was isolated from a polluted river, it showed a similar sensitivity with respect to P. subcapitata when it was exposed to binary mixtures of antibiotics. Copyright © 2017 Elsevier Ltd. All rights reserved.

An Additional Method for Analyzing the Reversible Inhibition of an 
Enzyme Using Acid Phosphatase as a Model.

PubMed

Baumhardt, Jordan M; Dorsey, Benjamin M; McLauchlan, Craig C; Jones, Marjorie A

2015-08-01

Using wheat germ acid phosphatase and sodium orthovanadate as a competitive inhibitor, a novel method for analyzing reversible inhibition was carried out. Our alternative approach involves plotting the initial velocity at which product is formed as a function of the ratio of substrate concentration to inhibitor concentration at a constant enzyme concentration and constant assay conditions. The concept of initial concentrations driving equilibrium leads to the chosen axes. Three apparent constants can be derived from this plot: K max , K min , and K inflect . K max and K min represent the substrate to inhibitor concentration ratio for complete inhibition and minimal inhibition, respectively. K inflect represents the substrate to inhibitor concentration ratio at which the enzyme-substrate complex is equal to the inhibitory complex. These constants can be interpolated from the graph or calculated using the first and second derivative of the plot. We conclude that a steeper slope and a shift of the line to the right (increased x-axis values) would indicate a better inhibitor. Since initial velocity is not a linear function of the substrate/inhibitor ratio, this means that inhibition changes more quickly with the change in the [S]/ [I] ratio. When preincubating the enzyme with substrate before the addition of inhibitor, preincubating the enzyme with inhibitor before the addition of substrate or with concurrent addition of both substrate and inhibitor, modest changes in the slopes and y-intercepts were obtained. This plot appears useful for known competitive and non-competitive inhibitors and may have general applicability.

A simple microbial fuel cell model for improvement of biomedical device powering times.

PubMed

Roxby, Daniel N; Tran, Nham; Nguyen, Hung T

2014-01-01

This study describes a Matlab based Microbial Fuel Cell (MFC) model for a suspended microbial population, in the anode chamber for the use of the MFC in powering biomedical devices. The model contains three main sections including microbial growth, microbial chemical uptake and secretion and electrochemical modeling. The microbial growth portion is based on a Continuously Stirred Tank Reactor (CSTR) model for the microbial growth with substrate and electron acceptors. Microbial stoichiometry is used to determine chemical concentrations and their rates of change and transfer within the MFC. These parameters are then used in the electrochemical modeling for calculating current, voltage and power. The model was tested for typically exhibited MFC characteristics including increased electrode distances and surface areas, overpotentials and operating temperatures. Implantable biomedical devices require long term powering which is the main objective for MFCs. Towards this end, our model was tested with different initial substrate and electron acceptor concentrations, revealing a four-fold increase in concentrations decreased the power output time by 50%. Additionally, the model also predicts that for a 35.7% decrease in specific growth rate, a 50% increase in power longevity is possible.

Modeling acute respiratory illness during the 2007 San Diego wildland fires using a coupled emissions-transport system and generalized additive modeling.

PubMed

Thelen, Brian; French, Nancy H F; Koziol, Benjamin W; Billmire, Michael; Owen, Robert Chris; Johnson, Jeffrey; Ginsberg, Michele; Loboda, Tatiana; Wu, Shiliang

2013-11-05

A study of the impacts on respiratory health of the 2007 wildland fires in and around San Diego County, California is presented. This study helps to address the impact of fire emissions on human health by modeling the exposure potential of proximate populations to atmospheric particulate matter (PM) from vegetation fires. Currently, there is no standard methodology to model and forecast the potential respiratory health effects of PM plumes from wildland fires, and in part this is due to a lack of methodology for rigorously relating the two. The contribution in this research specifically targets that absence by modeling explicitly the emission, transmission, and distribution of PM following a wildland fire in both space and time. Coupled empirical and deterministic models describing particulate matter (PM) emissions and atmospheric dispersion were linked to spatially explicit syndromic surveillance health data records collected through the San Diego Aberration Detection and Incident Characterization (SDADIC) system using a Generalized Additive Modeling (GAM) statistical approach. Two levels of geographic aggregation were modeled, a county-wide regional level and division of the county into six sub regions. Selected health syndromes within SDADIC from 16 emergency departments within San Diego County relevant for respiratory health were identified for inclusion in the model. The model captured the variability in emergency department visits due to several factors by including nine ancillary variables in addition to wildfire PM concentration. The model coefficients and nonlinear function plots indicate that at peak fire PM concentrations the odds of a person seeking emergency care is increased by approximately 50% compared to non-fire conditions (40% for the regional case, 70% for a geographically specific case). The sub-regional analyses show that demographic variables also influence respiratory health outcomes from smoke. The model developed in this study allows a quantitative assessment and prediction of respiratory health outcomes as it relates to the location and timing of wildland fire emissions relevant for application to future wildfire scenarios. An important aspect of the resulting model is its generality thus allowing its ready use for geospatial assessments of respiratory health impacts under possible future wildfire conditions in the San Diego region. The coupled statistical and process-based modeling demonstrates an end-to-end methodology for generating reasonable estimates of wildland fire PM concentrations and health effects at resolutions compatible with syndromic surveillance data.

Aripiprazole Lauroxil

PubMed Central

Hard, Marjie L.; Mills, Richard J.; Sadler, Brian M.; Turncliff, Ryan Z.; Citrome, Leslie

2017-01-01

Abstract Background Aripiprazole lauroxil is an extended-release prodrug of aripiprazole for intramuscular injection, approved for schizophrenia treatment. We developed a population pharmacokinetic (PopPK) model to characterize aripiprazole lauroxil PK and evaluate dosing scenarios likely to be encountered in clinical practice. Methods Data from 616 patients with schizophrenia, collected from 5 clinical studies, were used to construct the PopPK model. The model was subsequently used to evaluate various dose levels and frequency and the impact of dosing delay on aripiprazole concentrations. Findings The results of the model indicate that aripiprazole is released into the systemic circulation after 5 to 6 days, and release continues for an additional 36 days. The slow increase in aripiprazole concentration after injection necessitates the coadministration of oral aripiprazole for 21 days with the first injection. Based on the PopPK model simulations, a dosing interval of 882 mg every 6 weeks results in aripiprazole concentrations that fall within the concentration range associated with the efficacious aripiprazole lauroxil dose range (441–882 mg dosed monthly). A 662-mg monthly dose also resulted in aripiprazole concentrations within the efficacious dose range. Aripiprazole lauroxil administration results in prolonged exposure, such that dose delays of 2 to 4 weeks, depending on the dose regimen, do not require oral aripiprazole supplementation upon resumption of dosing. Conclusions This PopPK model and model-based simulations were effective means for evaluating aripiprazole lauroxil dosing regimens and management of missed doses. Such analyses play an important role in determining the use of this long-acting antipsychotic in clinical practice. PMID:28350572

Development of a single-meal fish consumption advisory for methyl mercury

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ginsberg, G.L.; Toal, B.F.

2000-02-01

Methyl mercury (meHg) contamination of fish is the leading cause of fish consumption advisories in the US. These advisories have focused upon repeated or chronic exposure, whereas risks during pregnancy may also exist from a single-meal exposure if the fish tissue concentration is high enough. In this study, acute exposure to meHg from a single fish meal was analyzed by using the one-compartment meHg biokinetic model to predict maternal hair concentrations. These concentrations were evaluated against the mercury hair concentration corresponding to the US Environmental Protection Agency's reference dose (RfD), which is intended to protect against neurodevelopmental effects. The one-compartmentmore » model was validated against blood concentrations from three datasets in which human subjects ingested meHg in fish, either as a single meal or multiple meals. Model simulations of the single-meal scenario at different fish meHg concentrations found that concentrations of 2.0 ppm or higher can be associated with maternal hair concentrations elevated above the RfD level for days to weeks during gestation. A single-meal fish concentration cutoff of {ge} 2.0 ppm is an important consideration, especially because this single high exposure event might be in addition to a baseline meHg body burden from other types of fish consumption. This type of single-meal advisory requires that fish sampling programs provide data for individual rather than composited fish, and take into account seasonal differences that may exist in fish concentrations.« less

Membrane dish analysis: A summary of structural and optical analysis capabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steele, C.R.; Balch, C.D.; Jorgensen, G.J.

Research at SERI within the Department of Energy's Solar Thermal Technology Program has focused on the development of membrane dish concentrators for space and terrestrial power applications. As potentially lightweight, inexpensive, high-performance structures, they are excellent candidates for space-deployable energy sources as well as cost-effective terrestrial energy concepts. A thorough engineering research treatment of these types of structures consists primarily of two parts: (1) structural mechanics of the membrane and ring support and (2) analysis and characterization of the concentrator optical performance. It is important to understand the effects of the membrane's structure and support system on the optical performancemore » of the concentrator. This requires an interface between appropriate structural and optical models. Until recently, such models and the required interface have not existed. This report documents research that has been conducted at SERI in this area. It is a compilation of several papers describing structural models of membrane dish structures and optical models used to predict dish concentrator optical and thermal performance. The structural models were developed under SERI subcontract by Dr. Steele and Dr. Balch of Stanford University. The optical model was developed in-house by SERI staff. In addition, the interface between the models is described. It allows easy and thorough characterization of membrane dish systems from the mechanics to the resulting optical performance. The models described herein have been and continue to be extremely useful to SERI, industry, and universities involved with the modeling and analysis of lightweight membrane concentrators for solar thermal applications.« less

Linking environmental effects to health impacts: a computer modelling approach for air pollution

PubMed Central

Mindell, J.; Barrowcliffe, R.

2005-01-01

Study objective and Setting: To develop a computer model, using a geographical information system (GIS), to quantify potential health effects of air pollution from a new energy from waste facility on the surrounding urban population. Design: Health impacts were included where evidence of causality is sufficiently convincing. The evidence for no threshold means that annual average increases in concentration can be used to model changes in outcome. The study combined the "contours" of additional pollutant concentrations for the new source generated by a dispersion model with a population database within a GIS, which is set up to calculate the product of the concentration increase with numbers of people exposed within each enumeration district exposure response coefficients, and the background rates of mortality and hospital admissions for several causes. Main results: The magnitude of health effects might result from the increased PM10 exposure is small—about 0.03 deaths each year in a population of 3 500 000, with 0.04 extra hospital admissions for respiratory disease. Long term exposure might bring forward 1.8–7.8 deaths in 30 years. Conclusions: This computer model is a feasible approach to estimating impacts on human health from environmental effects but sensitivity analyses are recommended. Relevance to clinical or professional practice: The availability of GIS and dispersion models on personal computers enables quantification of health effects resulting from the additional air pollution new industrial development might cause. This approach could also be used in environmental impact assessment. Care must be taken in presenting results to emphasise methodological limitations and uncertainties in the numbers. PMID:16286501

Specific heat capacity of molten salt-based alumina nanofluid.

PubMed

Lu, Ming-Chang; Huang, Chien-Hsun

2013-06-21

There is no consensus on the effect of nanoparticle (NP) addition on the specific heat capacity (SHC) of fluids. In addition, the predictions from the existing model have a large discrepancy from the measured SHCs in nanofluids. We show that the SHC of the molten salt-based alumina nanofluid decreases with reducing particle size and increasing particle concentration. The NP size-dependent SHC is resulted from an augmentation of the nanolayer effect as particle size reduces. A model considering the nanolayer effect which supports the experimental results was proposed.

Specific heat capacity of molten salt-based alumina nanofluid

PubMed Central

2013-01-01

There is no consensus on the effect of nanoparticle (NP) addition on the specific heat capacity (SHC) of fluids. In addition, the predictions from the existing model have a large discrepancy from the measured SHCs in nanofluids. We show that the SHC of the molten salt-based alumina nanofluid decreases with reducing particle size and increasing particle concentration. The NP size-dependent SHC is resulted from an augmentation of the nanolayer effect as particle size reduces. A model considering the nanolayer effect which supports the experimental results was proposed. PMID:23800321

Mathematical model for the Bridgman-Stockbarger crystal growing system

NASA Technical Reports Server (NTRS)

Roberts, G. O.

1986-01-01

In a major technical breakthrough, a computer model for Bridgman-Stockbarger crystal growth was developed. The model includes melt convection, solute effects, thermal conduction in the ampule, melt, and crystal, and the determination of the curved moving crystal-melt interface. The key to the numerical method is the use of a nonuniform computational mesh which moves with the interface, so that the interface is a mesh surface. In addition, implicit methods are used for advection and diffusion of heat, concentration, and vorticity, for interface movement, and for internal gracity waves. This allows large time-steps without loss of stability or accuracy. Numerical results are presented for the interface shape, temperature distribution, and concentration distribution, in steady-state crystl growth. Solutions are presented for two test cases using water, with two different salts in solution. The two diffusivities differ by a factor of ten, and the concentrations differ by a factor of twenty.

Asteroid Radar Astronomy at the Dawn of the New Millennium

NASA Technical Reports Server (NTRS)

Ostro, S. J.; Benner, L. A. M.; Giorgini, J. D.; Magri, C.; Margot, J-L.; Nolan, M. C.

2002-01-01

This talk will use images, movies, and radar-derived three-dimensional models to present recent highlights of asteroid radar research, concentrating on low-V mission candidates. Additional information is contained in the original extended abstract.

Additive Partial Least Squares for efficient modelling of independent variance sources demonstrated on practical case studies.

PubMed

Luoma, Pekka; Natschläger, Thomas; Malli, Birgit; Pawliczek, Marcin; Brandstetter, Markus

2018-05-12

A model recalibration method based on additive Partial Least Squares (PLS) regression is generalized for multi-adjustment scenarios of independent variance sources (referred to as additive PLS - aPLS). aPLS allows for effortless model readjustment under changing measurement conditions and the combination of independent variance sources with the initial model by means of additive modelling. We demonstrate these distinguishing features on two NIR spectroscopic case-studies. In case study 1 aPLS was used as a readjustment method for an emerging offset. The achieved RMS error of prediction (1.91 a.u.) was of similar level as before the offset occurred (2.11 a.u.). In case-study 2 a calibration combining different variance sources was conducted. The achieved performance was of sufficient level with an absolute error being better than 0.8% of the mean concentration, therefore being able to compensate negative effects of two independent variance sources. The presented results show the applicability of the aPLS approach. The main advantages of the method are that the original model stays unadjusted and that the modelling is conducted on concrete changes in the spectra thus supporting efficient (in most cases straightforward) modelling. Additionally, the method is put into context of existing machine learning algorithms. Copyright © 2018 Elsevier B.V. All rights reserved.

Simultaneous or separated; comparison approach for saccharification and fermentation process in producing bio-ethanol from EFB

NASA Astrophysics Data System (ADS)

Bardant, Teuku Beuna; Dahnum, Deliana; Amaliyah, Nur

2017-11-01

Simultaneous Saccharification Fermentation (SSF) of palm oil (Elaeis guineensis) empty fruit bunch (EFB) pulp were investigated as a part of ethanol production process. SSF was investigated by observing the effect of substrate loading variation in range 10-20%w, cellulase loading 5-30 FPU/gr substrate and yeast addition 1-2%v to the ethanol yield. Mathematical model for describing the effects of these three variables to the ethanol yield were developed using Response Surface Methodology-Cheminformatics (RSM-CI). The model gave acceptable accuracy in predicting ethanol yield for Simultaneous Saccharification and Fermentation (SSF) with coefficient of determination (R2) 0.8899. Model validation based on data from previous study gave (R2) 0.7942 which was acceptable for using this model for trend prediction analysis. Trend prediction analysis based on model prediction yield showed that SSF gave trend for higher yield when the process was operated in high enzyme concentration and low substrate concentration. On the other hand, even SHF model showed better yield will be obtained if operated in lower substrate concentration, it still possible to operate in higher substrate concentration with slightly lower yield. Opportunity provided by SHF to operate in high loading substrate make it preferable option for application in commercial scale.

Potential Influence of Perchlorate on Heavy Metals and Organic Carbon in Serpentine Soil; Implications for Martian Regolith

NASA Astrophysics Data System (ADS)

Oze, C.; Kumarathilaka, P. R.; Indraratne, S.; Vithanage, M. S.

2015-12-01

Prasanna Kumarathilaka Chemical and Environmental Systems Modeling Research Group, National Institute of Fundamental Studies, Kandy, Sri LankaPerchlorate (ClO4-) concentrations as high as 1 Wt.% have been reported in Martian regolith. Perchlorate is a strong oxidizer capable of accelerating heavy and/or trace metal release into regolith/soil and reacting with organic matter/compounds (if present). Here, we assess interactions between perchlorate and an analogous Martian regolith (i.e., serpentine soil) to simulate and understand the fate of Mn, Ni and Co and organic carbon. Pre-characterized serpentine soil collected from Sri Lanka was used for this study. Incubation experiments were performed with three perchlorate concentrations (1, 0.75 and 0.5 w/w) and sequential and single extractions assessed solid phase metal fractionation in serpentine sediments after 3 weeks and 1 year, respectively. Additionally, total organic carbon (TOC) of the residues were analyzed. These experiments demonstrate a high release of Mn compared to Ni and Co. Metal concentrations in exchangeable and bioavailable fractions increased with increasing perchlorate concentrations. Exchangeable Ni, Mn and Co increased 5.9, 69.6 and 44.6% and bioavailable Ni, Mn and Co increased 5.5, 92.3 and 72.8%, respectively, after 1 year compared to 3 weeks. Additionally, TOC decreased with increasing perchlorate concentration. For example, TOC decreased by 14.3% after 1 year compared to a 3 week incubation period. Overall, this study confirms the accelerated release of metals and the removal of organic carbon with increasing perchlorate concentrations. Furthermore, this study illustrates how perchlorate may present additional challenges to current Martian life studies and the future human habitation of Mars.Prasanna Kumarathilaka Chemical and Environmental Systems Modeling Research Group, National Institute of Fundamental Studies, Kandy, Sri LankaPerchlorate (ClO4-) concentrations as high as 1 Wt.% have been reported in Martian regolith. Perchlorate is a strong oxidizer capable of accelerating heavy and/or trace metal release into regolith/soil and reacting with organic matter/compounds (if present). Here, we assess interactions between perchlorate and an analogous Martian regolith (i.e., serpentine soil) to simulate and understand the fate of Mn, Ni and Co and organic carbon. Pre-characterized serpentine soil collected from Sri Lanka was used for this study. Incubation experiments were performed with three perchlorate concentrations (1, 0.75 and 0.5 w/w) and sequential and single extractions assessed solid phase metal fractionation in serpentine sediments after 3 weeks and 1 year, respectively. Additionally, total organic carbon (TOC) of the residues were analyzed. These experiments demonstrate a high release of Mn compared to Ni and Co. Metal concentrations in exchangeable and bioavailable fractions increased with increasing perchlorate concentrations. Exchangeable Ni, Mn and Co increased 5.9, 69.6 and 44.6% and bioavailable Ni, Mn and Co increased 5.5, 92.3 and 72.8%, respectively, after 1 year compared to 3 weeks. Additionally, TOC decreased with increasing perchlorate concentration. For example, TOC decreased by 14.3% after 1 year compared to a 3 week incubation period. Overall, this study confirms the accelerated release of metals and the removal of organic carbon with increasing perchlorate concentrations. Furthermore, this study illustrates how perchlorate may present additional challenges to current Martian life studies and the future human habitation of Mars.

Optimizing Low-Concentration Mercury Removal from Aqueous Solutions by Reduced Graphene Oxide-Supported Fe3O4 Composites with the Aid of an Artificial Neural Network and Genetic Algorithm

PubMed Central

Cao, Rensheng; Hu, Jiwei; Ruan, Wenqian; Xiong, Kangning; Wei, Xionghui

2017-01-01

Reduced graphene oxide-supported Fe3O4 (Fe3O4/rGO) composites were applied in this study to remove low-concentration mercury from aqueous solutions with the aid of an artificial neural network (ANN) modeling and genetic algorithm (GA) optimization. The Fe3O4/rGO composites were prepared by the solvothermal method and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), atomic force microscopy (AFM), N2-sorption, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR) and superconduction quantum interference device (SQUID). Response surface methodology (RSM) and ANN were employed to model the effects of different operating conditions (temperature, initial pH, initial Hg ion concentration and contact time) on the removal of the low-concentration mercury from aqueous solutions by the Fe3O4/rGO composites. The ANN-GA model results (with a prediction error below 5%) show better agreement with the experimental data than the RSM model results (with a prediction error below 10%). The removal process of the low-concentration mercury obeyed the Freudlich isotherm and the pseudo-second-order kinetic model. In addition, a regeneration experiment of the Fe3O4/rGO composites demonstrated that these composites can be reused for the removal of low-concentration mercury from aqueous solutions. PMID:29112141

Grain-Size Based Additivity Models for Scaling Multi-rate Uranyl Surface Complexation in Subsurface Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.

The additivity model assumed that field-scale reaction properties in a sediment including surface area, reactive site concentration, and reaction rate can be predicted from field-scale grain-size distribution by linearly adding reaction properties estimated in laboratory for individual grain-size fractions. This study evaluated the additivity model in scaling mass transfer-limited, multi-rate uranyl (U(VI)) surface complexation reactions in a contaminated sediment. Experimental data of rate-limited U(VI) desorption in a stirred flow-cell reactor were used to estimate the statistical properties of the rate constants for individual grain-size fractions, which were then used to predict rate-limited U(VI) desorption in the composite sediment. The resultmore » indicated that the additivity model with respect to the rate of U(VI) desorption provided a good prediction of U(VI) desorption in the composite sediment. However, the rate constants were not directly scalable using the additivity model. An approximate additivity model for directly scaling rate constants was subsequently proposed and evaluated. The result found that the approximate model provided a good prediction of the experimental results within statistical uncertainty. This study also found that a gravel-size fraction (2 to 8 mm), which is often ignored in modeling U(VI) sorption and desorption, is statistically significant to the U(VI) desorption in the sediment.« less

A kinetic model of municipal sludge degradation during non-catalytic wet oxidation.

PubMed

Prince-Pike, Arrian; Wilson, David I; Baroutian, Saeid; Andrews, John; Gapes, Daniel J

2015-12-15

Wet oxidation is a successful process for the treatment of municipal sludge. In addition, the resulting effluent from wet oxidation is a useful carbon source for subsequent biological nutrient removal processes in wastewater treatment. Owing to limitations with current kinetic models, this study produced a kinetic model which predicts the concentrations of key intermediate components during wet oxidation. The model was regressed from lab-scale experiments and then subsequently validated using data from a wet oxidation pilot plant. The model was shown to be accurate in predicting the concentrations of each component, and produced good results when applied to a plant 500 times larger in size. A statistical study was undertaken to investigate the validity of the regressed model parameters. Finally the usefulness of the model was demonstrated by suggesting optimum operating conditions such that volatile fatty acids were maximised. Copyright © 2015 Elsevier Ltd. All rights reserved.

Predictors of Indoor Air Concentrations in Smoking and Non-Smoking Residences

PubMed Central

Héroux, Marie-Eve; Clark, Nina; Van Ryswyk, Keith; Mallick, Ranjeeta; Gilbert, Nicolas L.; Harrison, Ian; Rispler, Kathleen; Wang, Daniel; Anastassopoulos, Angelos; Guay, Mireille; MacNeill, Morgan; Wheeler, Amanda J.

2010-01-01

Indoor concentrations of air pollutants (benzene, toluene, formaldehyde, acetaldehyde, acrolein, nitrogen dioxide, particulate matter, elemental carbon and ozone) were measured in residences in Regina, Saskatchewan, Canada. Data were collected in 106 homes in winter and 111 homes in summer of 2007, with 71 homes participating in both seasons. In addition, data for relative humidity, temperature, air exchange rates, housing characteristics and occupants’ activities during sampling were collected. Multiple linear regression analysis was used to construct season-specific models for the air pollutants. Where smoking was a major contributor to indoor concentrations, separate models were constructed for all homes and for those homes with no cigarette smoke exposure. The housing characteristics and occupants’ activities investigated in this study explained between 11% and 53% of the variability in indoor air pollutant concentrations, with ventilation, age of home and attached garage being important predictors for many pollutants. PMID:20948949

A mixture theory model of fluid and solute transport in the microvasculature of normal and malignant tissues. I. Theory.

PubMed

Schuff, M M; Gore, J P; Nauman, E A

2013-05-01

In order to better understand the mechanisms governing transport of drugs, nanoparticle-based treatments, and therapeutic biomolecules, and the role of the various physiological parameters, a number of mathematical models have previously been proposed. The limitations of the existing transport models indicate the need for a comprehensive model that includes transport in the vessel lumen, the vessel wall, and the interstitial space and considers the effects of the solute concentration on fluid flow. In this study, a general model to describe the transient distribution of fluid and multiple solutes at the microvascular level was developed using mixture theory. The model captures the experimentally observed dependence of the hydraulic permeability coefficient of the capillary wall on the concentration of solutes present in the capillary wall and the surrounding tissue. Additionally, the model demonstrates that transport phenomena across the capillary wall and in the interstitium are related to the solute concentration as well as the hydrostatic pressure. The model is used in a companion paper to examine fluid and solute transport for the simplified case of an axisymmetric geometry with no solid deformation or interconversion of mass.

Mechanics of a two-fiber model with one nested fiber network, as applied to the collagen-fibrin system.

PubMed

Nedrelow, David S; Bankwala, Danesh; Hyypio, Jeffrey D; Lai, Victor K; Barocas, Victor H

2018-05-01

The mechanical behavior of collagen-fibrin (col-fib) co-gels is both scientifically interesting and clinically relevant. Collagen-fibrin networks are a staple of tissue engineering research, but the mechanical consequences of changes in co-gel composition have remained difficult to predict or even explain. We previously observed fundamental differences in failure behavior between collagen-rich and fibrin-rich co-gels, suggesting an essential change in how the two components interact as the co-gel's composition changes. In this work, we explored the hypothesis that the co-gel behavior is due to a lack of percolation by the dilute component. We generated a series of computational models based on interpenetrating fiber networks. In these models, the major network component percolated the model space but the minor component did not, instead occupying a small island embedded within the larger network. Each component was assigned properties based on a fit of single-component gel data. Island size was varied to match the relative concentrations of the two components. The model predicted that networks rich in collagen, the stiffer component, would roughly match pure-collagen gel behavior with little additional stress due to the fibrin, as seen experimentally. For fibrin-rich gels, however, the model predicted a smooth increase in the overall network strength with added collagen, as seen experimentally but not consistent with an additive parallel model. We thus conclude that incomplete percolation by the low-concentration component of a co-gel is a major determinant of its macroscopic properties, especially if the low-concentration component is the stiffer component. Models for the behavior of fibrous networks have useful applications in many different fields, including polymer science, textiles, and tissue engineering. In addition to being important structural components in soft tissues and blood clots, these protein networks can serve as scaffolds for bioartificial tissues. Thus, their mechanical behavior, especially in co-gels, is both interesting from a materials science standpoint and significant with regard to tissue engineering. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Effects of plug-in hybrid electric vehicles on ozone concentrations in Colorado.

PubMed

Brinkman, Gregory L; Denholm, Paul; Hannigan, Michael P; Milford, Jana B

2010-08-15

This study explores how ozone concentrations in the Denver, CO area might have been different if plug-in hybrid electric vehicles (PHEVs) had replaced light duty gasoline vehicles in summer 2006. A unit commitment and dispatch model was used to estimate the charging patterns of PHEVs and dispatch power plants to meet electricity demand. Emission changes were estimated based on gasoline displacement and the emission characteristics of the power plants providing additional electricity. The Comprehensive Air Quality Model with extensions (CAMx) was used to simulate the effects of these emissions changes on ozone concentrations. Natural gas units provided most of the electricity used for charging PHEVs in the scenarios considered. With 100% PHEV penetration, nitrogen oxide (NO(x)) emissions were reduced by 27 tons per day (tpd) from a fleet of 1.7 million vehicles and were increased by 3 tpd from power plants; VOC emissions were reduced by 57 tpd. These emission changes reduced modeled peak 8-h average ozone concentrations by approximately 2-3 ppb on most days. Ozone concentration increases were modeled for small areas near central Denver. Future research is needed to forecast when significant PHEV penetration may occur and to anticipate characteristics of the corresponding power plant and vehicle fleets.

NMR Water Self–Diffusion and Relaxation Studies on Sodium Polyacrylate Solutions and Gels in Physiologic Ionic Solutions

PubMed Central

Bai, Ruiliang; Basser, Peter J.; Briber, Robert M.; Horkay, Ferenc

2013-01-01

Water self-diffusion coefficients and longitudinal relaxation rates in sodium polyacrylate solutions and gels were measured by NMR, as a function of polymer content and structure in a physiological concentration range of monovalent and divalent cations, Ca2+ and Na+. Several physical models describing the self-diffusion of the solvent were applied and compared. A free-volume model was found to be in good agreement with the experimental results over a wide range of polymer concentrations. The longitudinal relaxation rate exhibited linear dependence on polymer concentration below a critical concentration and showed non-linear behavior at higher concentrations. Both the water self-diffusion and relaxation were less influenced by the polymer in the gel state than in the uncrosslinked polymer solutions. The effect of Na+ on the mobility of water molecules was practically undetectable. By contrast, addition of Ca2+ strongly increased the longitudinal relaxation rate while its effect on the self-diffusion coefficient was much less pronounced. PMID:24409001

NMR Water Self-Diffusion and Relaxation Studies on Sodium Polyacrylate Solutions and Gels in Physiologic Ionic Solutions.

PubMed

Bai, Ruiliang; Basser, Peter J; Briber, Robert M; Horkay, Ferenc

2014-03-15

Water self-diffusion coefficients and longitudinal relaxation rates in sodium polyacrylate solutions and gels were measured by NMR, as a function of polymer content and structure in a physiological concentration range of monovalent and divalent cations, Ca 2+ and Na + . Several physical models describing the self-diffusion of the solvent were applied and compared. A free-volume model was found to be in good agreement with the experimental results over a wide range of polymer concentrations. The longitudinal relaxation rate exhibited linear dependence on polymer concentration below a critical concentration and showed non-linear behavior at higher concentrations. Both the water self-diffusion and relaxation were less influenced by the polymer in the gel state than in the uncrosslinked polymer solutions. The effect of Na + on the mobility of water molecules was practically undetectable. By contrast, addition of Ca 2+ strongly increased the longitudinal relaxation rate while its effect on the self-diffusion coefficient was much less pronounced.

Predicting mixture toxicity of seven phenolic compounds with similar and dissimilar action mechanisms to Vibrio qinghaiensis sp.nov.Q67.

PubMed

Huang, Wei Ying; Liu, Fei; Liu, Shu Shen; Ge, Hui Lin; Chen, Hong Han

2011-09-01

The predictions of mixture toxicity for chemicals are commonly based on two models: concentration addition (CA) and independent action (IA). Whether the CA and IA can predict mixture toxicity of phenolic compounds with similar and dissimilar action mechanisms was studied. The mixture toxicity was predicted on the basis of the concentration-response data of individual compounds. Test mixtures at different concentration ratios and concentration levels were designed using two methods. The results showed that the Weibull function fit well with the concentration-response data of all the components and their mixtures, with all relative coefficients (Rs) greater than 0.99 and root mean squared errors (RMSEs) less than 0.04. The predicted values from CA and IA models conformed to observed values of the mixtures. Therefore, it can be concluded that both CA and IA can predict reliable results for the mixture toxicity of the phenolic compounds with similar and dissimilar action mechanisms. Copyright © 2011 Elsevier Inc. All rights reserved.

Analysis of redox additive-based overcharge protection for rechargeable lithium batteries

NASA Technical Reports Server (NTRS)

Narayanan, S. R.; Surampudi, S.; Attia, A. I.; Bankston, C. P.

1991-01-01

The overcharge condition in secondary lithium batteries employing redox additives for overcharge protection, has been theoretically analyzed in terms of a finite linear diffusion model. The analysis leads to expressions relating the steady-state overcharge current density and cell voltage to the concentration, diffusion coefficient, standard reduction potential of the redox couple, and interelectrode distance. The model permits the estimation of the maximum permissible overcharge rate for any chosen set of system conditions. Digital simulation of the overcharge experiment leads to numerical representation of the potential transients, and estimate of the influence of diffusion coefficient and interelectrode distance on the transient attainment of the steady state during overcharge. The model has been experimentally verified using 1,1-prime-dimethyl ferrocene as a redox additive. The analysis of the experimental results in terms of the theory allows the calculation of the diffusion coefficient and the formal potential of the redox couple. The model and the theoretical results may be exploited in the design and optimization of overcharge protection by the redox additive approach.

Population pharmacokinetics of hydroxyurea for children and adolescents with sickle cell disease.

PubMed

Wiczling, Paweł; Liem, Robert I; Panepinto, Julie A; Garg, Uttam; Abdel-Rahman, Susan M; Kearns, Gregory L; Neville, Kathleen A

2014-09-01

The objective of this study was to develop a population pharmacokinetic (PK) model sufficient to describe hydroxyurea (HU) concentrations in serum and urine following oral drug administration in pediatric patients with sickle cell disease. Additionally, the measured hydroxyurea concentrations for particular sampling time were correlated with exposure measures (AUC) to find the most predictive relationship. Hydroxyurea concentrations were determined in 21 subjects. Using a population nonlinear mixed-effect modeling, the HU PK was best described by a one-compartment model with two elimination pathways (metabolic and renal) and a transit compartment absorption. The typical mean absorption time was 0.222 hour. The typical apparent volume of distribution was 21.8 L and the apparent systemic clearance was 6.88 L/h for an average weight patient of 30.7 kg. The 50% of the HU dose was renally excreted. Linear correlations were apparent between the plasma HU concentration at 1, 1.5, 2, 4, and 6 hours post-dose and AUC with the most significant (R(2)  = 0.71) observed at 1.5 hours. A population PK model was successful in describing HU disposition in plasma and urine. Data from the model also demonstrated that HU plasma concentrations at 1.5 hours after an oral dose of the drug were highly predictive of systemic drug exposure. © 2014, The American College of Clinical Pharmacology.

Load estimator (LOADEST): a FORTRAN program for estimating constituent loads in streams and rivers

USGS Publications Warehouse

Runkel, Robert L.; Crawford, Charles G.; Cohn, Timothy A.

2004-01-01

LOAD ESTimator (LOADEST) is a FORTRAN program for estimating constituent loads in streams and rivers. Given a time series of streamflow, additional data variables, and constituent concentration, LOADEST assists the user in developing a regression model for the estimation of constituent load (calibration). Explanatory variables within the regression model include various functions of streamflow, decimal time, and additional user-specified data variables. The formulated regression model then is used to estimate loads over a user-specified time interval (estimation). Mean load estimates, standard errors, and 95 percent confidence intervals are developed on a monthly and(or) seasonal basis. The calibration and estimation procedures within LOADEST are based on three statistical estimation methods. The first two methods, Adjusted Maximum Likelihood Estimation (AMLE) and Maximum Likelihood Estimation (MLE), are appropriate when the calibration model errors (residuals) are normally distributed. Of the two, AMLE is the method of choice when the calibration data set (time series of streamflow, additional data variables, and concentration) contains censored data. The third method, Least Absolute Deviation (LAD), is an alternative to maximum likelihood estimation when the residuals are not normally distributed. LOADEST output includes diagnostic tests and warnings to assist the user in determining the appropriate estimation method and in interpreting the estimated loads. This report describes the development and application of LOADEST. Sections of the report describe estimation theory, input/output specifications, sample applications, and installation instructions.

Statistical-thermodynamic model for light scattering from eye lens protein mixtures

NASA Astrophysics Data System (ADS)

Bell, Michael M.; Ross, David S.; Bautista, Maurino P.; Shahmohamad, Hossein; Langner, Andreas; Hamilton, John F.; Lahnovych, Carrie N.; Thurston, George M.

2017-02-01

We model light-scattering cross sections of concentrated aqueous mixtures of the bovine eye lens proteins γB- and α-crystallin by adapting a statistical-thermodynamic model of mixtures of spheres with short-range attractions. The model reproduces measured static light scattering cross sections, or Rayleigh ratios, of γB-α mixtures from dilute concentrations where light scattering intensity depends on molecular weights and virial coefficients, to realistically high concentration protein mixtures like those of the lens. The model relates γB-γB and γB-α attraction strengths and the γB-α size ratio to the free energy curvatures that set light scattering efficiency in tandem with protein refractive index increments. The model includes (i) hard-sphere α-α interactions, which create short-range order and transparency at high protein concentrations, (ii) short-range attractive plus hard-core γ-γ interactions, which produce intense light scattering and liquid-liquid phase separation in aqueous γ-crystallin solutions, and (iii) short-range attractive plus hard-core γ-α interactions, which strongly influence highly non-additive light scattering and phase separation in concentrated γ-α mixtures. The model reveals a new lens transparency mechanism, that prominent equilibrium composition fluctuations can be perpendicular to the refractive index gradient. The model reproduces the concave-up dependence of the Rayleigh ratio on α/γ composition at high concentrations, its concave-down nature at intermediate concentrations, non-monotonic dependence of light scattering on γ-α attraction strength, and more intricate, temperature-dependent features. We analytically compute the mixed virial series for light scattering efficiency through third order for the sticky-sphere mixture, and find that the full model represents the available light scattering data at concentrations several times those where the second and third mixed virial contributions fail. The model indicates that increased γ-γ attraction can raise γ-α mixture light scattering far more than it does for solutions of γ-crystallin alone, and can produce marked turbidity tens of degrees celsius above liquid-liquid separation.

Simulating the Fate and Transport of an Acid Mine Drainage Release Using the WASP model

NASA Astrophysics Data System (ADS)

Knightes, C. D.; Kate, S.; Avant, B. K.; Cyterski, M.; Washington, J.; Prieto, L.

2016-12-01

On August 5, 2015, approximately 3 million gallons of acid mine drainage were released from the Gold King Mine into Cement Creek in the San Juan River watershed (CO, NM, UT). The release further mobilized additional metals, which resulted in a large mass of solids and dissolved metals entering Cement Creek. These metals were released into the Animas River. As the release acidity was neutralized, the metals precipitated and formed the visually noticeable "yellow boy," which flowed down the San Juan River. We applied the Water Quality Analysis Simulation Program (WASP) using empirically based parameterization to simulate and describe the movement of the plume and total and dissolved concentrations of all metals, including Arsenic, Copper, Lead, and Zinc. We estimated that the plume took between approximately 1 to 3 days to pass any given location. The peak concentration of the plume took about 2 hours to reach Silverton, CO (16 rkm), 1.5 days to reach Durango, CO (94 rkm), 2.9 days to reach Farmington, NM, (190 rkm) and 5.8 days to reach Mexican Hat, UT (422 km). Total metal concentration decreased rapidly going downstream, dropping 80% upon entering the Animas at Silverton, CO, and 99.5% entering the San Juan at Farmington. Metal concentrations decreased by dilution, settling, and dispersion. Modeling suggests that deposition occurred primarily in the upper Animas River near Silverton and near Durango, which was supported with empirical evidence. This work demonstrates the utility of a combined empirical and mechanistic modeling analysis. We additionally investigate long-term residual effects and potential exposure concentrations during storm and snowmelt high flow periods after the visible plume had traversed the system.

Ozone in the southeastern United States: An observation-based model using measurements from the SEARCH network

NASA Astrophysics Data System (ADS)

Blanchard, C. L.; Hidy, G. M.; Tanenbaum, S.

2014-05-01

A generalized additive model (GAM) is used to examine the influence of meteorological factors, nitrogen oxides (NOx = NO + NO2), and non-methane hydrocarbons (NMOC) on daily peak 8-h ozone (O3) concentrations. Application to 2002-2011 monitoring data from the Southeastern Aerosol Research and Characterization (SEARCH) program showed sensitivity of peak 8-h O3 to morning concentrations of nitric oxide (NO) and nitrogen dioxide (NO2) and to afternoon concentrations of NO2 reaction products (NOz). Peak O3 decreased with increasing NO and increased with increasing NO2 concentrations, consistent with reactions involving O3, NO, and NO2. Ozone production efficiency (OPE), estimated from the modeled relation between peak 8-h O3 and afternoon NOz, was ˜40-100 percent higher at rural compared to urban sites. OPE was nonlinear at all sites, decreasing with increasing NOz concentration. The mean ratio of NOz/NOy showed a two-fold increase from urban to rural sites, associated with chemical aging in stagnant air masses from one day (urban sites) to two or more days (non-urban sites). Peak 8-h O3 concentrations in Atlanta were sensitive to concentrations of both non-biogenic NMOC and NOz. Non-urban Yorkville, Georgia, peak 8-h O3 concentrations were sensitive to NOz but not to non-biogenic NMOC concentrations. The results are consistent with expected NMOC and NOx sensitivity in urban and non-urban locales.

Spatial variability of E. coli in an urban salt-wedge estuary.

PubMed

Jovanovic, Dusan; Coleman, Rhys; Deletic, Ana; McCarthy, David

2017-01-15

This study investigated the spatial variability of a common faecal indicator organism, Escherichia coli, in an urban salt-wedge estuary in Melbourne, Australia. Data were collected through comprehensive depth profiling in the water column at four sites and included measurements of temperature, salinity, pH, dissolved oxygen, turbidity, and E. coli concentrations. Vertical variability of E. coli was closely related to the salt-wedge dynamics; in the presence of a salt-wedge, there was a significant decrease in E. coli concentrations with depth. Transverse variability was low and was most likely dwarfed by the analytical uncertainties of E. coli measurements. Longitudinal variability was also low, potentially reflecting minimal die-off, settling, and additional inputs entering along the estuary. These results were supported by a simple mixing model that predicted E. coli concentrations based on salinity measurements. Additionally, an assessment of a sentinel monitoring station suggested routine monitoring locations may produce conservative estimates of E. coli concentrations in stratified estuaries. Copyright © 2016 Elsevier Ltd. All rights reserved.

Development of a Tumour Growth Inhibition Model to Elucidate the Effects of Ritonavir on Intratumoural Metabolism and Anti-tumour Effect of Docetaxel in a Mouse Model for Hereditary Breast Cancer.

PubMed

Yu, Huixin; Hendrikx, Jeroen J M A; Rottenberg, Sven; Schellens, Jan H M; Beijnen, Jos H; Huitema, Alwin D R

2016-03-01

In a mouse tumour model for hereditary breast cancer, we previously explored the anti-cancer effects of docetaxel, ritonavir and the combination of both and studied the effect of ritonavir on the intratumoural concentration of docetaxel. The objective of the current study was to apply pharmacokinetic (PK)-pharmacodynamic (PD) modelling on this previous study to further elucidate and quantify the effects of docetaxel when co-administered with ritonavir. PK models of docetaxel and ritonavir in plasma and in tumour were developed. The effect of ritonavir on docetaxel concentration in the systemic circulation of Cyp3a knock-out mice and in the implanted tumour (with inherent Cyp3a expression) was studied, respectively. Subsequently, we designed a tumour growth inhibition model that included the inhibitory effects of both docetaxel and ritonavir. Ritonavir decreased docetaxel systemic clearance with 8% (relative standard error 0.4%) in the co-treated group compared to that in the docetaxel only-treated group. The docetaxel concentration in tumour tissues was significantly increased by ritonavir with mean area under the concentration-time curve 2.5-fold higher when combined with ritonavir. Observed tumour volume profiles in mice could be properly described by the PK/PD model. In the co-treated group, the enhanced anti-tumour effect was mainly due to increased docetaxel tumour concentration; however, we demonstrated a small but significant anti-tumour effect of ritonavir addition (p value <0.001). In conclusion, we showed that the increased anti-tumour effect observed when docetaxel is combined with ritonavir is mainly caused by enhanced docetaxel tumour concentration and to a minor extent by a direct anti-tumour effect of ritonavir.

Influence of Precision of Emission Characteristic Parameters on Model Prediction Error of VOCs/Formaldehyde from Dry Building Material

PubMed Central

Wei, Wenjuan; Xiong, Jianyin; Zhang, Yinping

2013-01-01

Mass transfer models are useful in predicting the emissions of volatile organic compounds (VOCs) and formaldehyde from building materials in indoor environments. They are also useful for human exposure evaluation and in sustainable building design. The measurement errors in the emission characteristic parameters in these mass transfer models, i.e., the initial emittable concentration (C 0), the diffusion coefficient (D), and the partition coefficient (K), can result in errors in predicting indoor VOC and formaldehyde concentrations. These errors have not yet been quantitatively well analyzed in the literature. This paper addresses this by using modelling to assess these errors for some typical building conditions. The error in C 0, as measured in environmental chambers and applied to a reference living room in Beijing, has the largest influence on the model prediction error in indoor VOC and formaldehyde concentration, while the error in K has the least effect. A correlation between the errors in D, K, and C 0 and the error in the indoor VOC and formaldehyde concentration prediction is then derived for engineering applications. In addition, the influence of temperature on the model prediction of emissions is investigated. It shows the impact of temperature fluctuations on the prediction errors in indoor VOC and formaldehyde concentrations to be less than 7% at 23±0.5°C and less than 30% at 23±2°C. PMID:24312497

Computational Fluid Dynamics Modeling of Nickel Hydrogen Batteries

NASA Technical Reports Server (NTRS)

Cullion, R.; Gu, W. B.; Wang, C. Y.; Timmerman, P.

2000-01-01

An electrochemical Ni-H2 battery model has been expanded to include thermal effects. A thermal energy conservation equation was derived from first principles. An electrochemical and thermal coupled model was created by the addition of this equation to an existing multiphase, electrochemical model. Charging at various rates was investigated and the results validated against experimental data. Reaction currents, pressure changes, temperature profiles, and concentration variations within the cell are predicted numerically and compared with available data and theory.

Seasonal and daily variations in concentrations of methyl-tertiary-butyl ether (MTBE) at Cranberry Lake, New Jersey

USGS Publications Warehouse

Toran, L.; Lipka, C.; Baehr, A.; Reilly, T.; Baker, R.

2003-01-01

Methyl-tertiary-butyl ether (MTBE), an additive used to oxygenate gasoline, has been detected in lakes in northwestern New Jersey. This occurrence has been attributed to the use of gasoline-powered watercraft. This paper documents and explains both seasonal and daily variations in MTBE concentrations at Cranberry Lake. During a recent boating season (late April to September 1999), concentrations of MTBE typically exceeded 20??g/L. MTBE concentrations varied daily from 12 to 24??g/L over a 2-week period that included the Labor Day holiday. Concentrations were highest on weekends when there is more boat traffic, which had an immediate effect on MTBE mass throughout the lake. MTBE concentrations decreased to about 2??g/L shortly after the end of the summer recreational season. The loss of MTBE can be accounted for by volatilization, with a half-life on the order of 10 days. The volatilization rate was modeled with the daily decrease in MTBE then the modeled rate was validated using the data from the seasonal decline. ?? 2003 Elsevier Science Ltd. All rights reserved.

Source contribution analysis of surface particulate polycyclic aromatic hydrocarbon concentrations in northeastern Asia by source-receptor relationships.

PubMed

Inomata, Yayoi; Kajino, Mizuo; Sato, Keiichi; Ohara, Toshimasa; Kurokawa, Jun-ichi; Ueda, Hiromasa; Tang, Ning; Hayakawa, Kazuichi; Ohizumi, Tsuyoshi; Akimoto, Hajime

2013-11-01

We analyzed the source-receptor relationships for particulate polycyclic aromatic hydrocarbon (PAH) concentrations in northeastern Asia using an aerosol chemical transport model. The model successfully simulated the observed concentrations. In Beijing (China) benzo[a]pyren (BaP) concentrations are due to emissions from its own domain. In Noto, Oki and Tsushima (Japan), transboundary transport from northern China (>40 °N, 40-60%) and central China (30-40 °N, 10-40%) largely influences BaP concentrations from winter to spring, whereas the relative contribution from central China is dominant (90%) in Hedo. In the summer, the contribution from Japanese domestic sources increases (40-80%) at the 4 sites. Contributions from Japan and Russia are additional source of BaP over the northwestern Pacific Ocean in summer. The contribution rates for the concentrations from each domain are different among PAH species depending on their particulate phase oxidation rates. Reaction with O3 on particulate surfaces may be an important component of the PAH oxidation processes. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effects of exposure to malathion on blood glucose concentration: a meta-analysis.

PubMed

Ramirez-Vargas, Marco Antonio; Flores-Alfaro, Eugenia; Uriostegui-Acosta, Mayrut; Alvarez-Fitz, Patricia; Parra-Rojas, Isela; Moreno-Godinez, Ma Elena

2018-02-01

Exposure to malathion (an organophosphate pesticide widely used around the world) has been associated with alterations in blood glucose concentration in animal models. However, the results are inconsistent. The aim of this meta-analysis was to evaluate whether malathion exposure can disturb the concentrations of blood glucose in exposed rats. We performed a literature search of online databases including PubMed, EBSCO, and Google Scholar and reviewed original articles that analyzed the relation between malathion exposure and glucose levels in animal models. The selection of articles was based on inclusion and exclusion criteria. The database search identified thirty-five possible articles, but only eight fulfilled our inclusion criteria, and these studies were included in the meta-analysis. The effect of malathion on blood glucose concentration showed a non-monotonic dose-response curve. In addition, pooled analysis showed that blood glucose concentrations were 3.3-fold higher in exposed rats than in the control group (95% CI, 2-5; Z = 3.9; p < 0.0001) in a random-effect model. This result suggested that alteration of glucose homeostasis is a possible mechanism of toxicity associated with exposure to malathion.

Analysis of bacterial migration. 2: Studies with multiple attractant gradients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strauss, I.; Frymier, P.D.; Hahn, C.M.

1995-02-01

Many motile bacteria exhibit chemotaxis, the ability to bias their random motion toward or away from increasing concentrations of chemical substances which benefit or inhibit their survival, respectively. Since bacteria encounter numerous chemical concentration gradients simultaneously in natural surroundings, it is necessary to know quantitatively how a bacterial population responds in the presence of more than one chemical stimulus to develop predictive mathematical models describing bacterial migration in natural systems. This work evaluates three hypothetical models describing the integration of chemical signals from multiple stimuli: high sensitivity, maximum signal, and simple additivity. An expression for the tumbling probability for individualmore » stimuli is modified according to the proposed models and incorporated into the cell balance equation for a 1-D attractant gradient. Random motility and chemotactic sensitivity coefficients, required input parameters for the model, are measured for single stimulus responses. Theoretical predictions with the three signal integration models are compared to the net chemotactic response of Escherichia coli to co- and antidirectional gradients of D-fucose and [alpha]-methylaspartate in the stopped-flow diffusion chamber assay. Results eliminate the high-sensitivity model and favor the simple additivity over the maximum signal. None of the simple models, however, accurately predict the observed behavior, suggesting a more complex model with more steps in the signal processing mechanism is required to predict responses to multiple stimuli.« less

Atomistic Modeling of Quaternary Alloys: Ti and Cu in NiAl

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Wilson, Allen W.; Noebe, Ronald D.; Garces, Jorge E.

2002-01-01

The change in site preference in NiAl(Ti,Cu) alloys with concentration is examined experimentally via ALCHEMI and theoretically using the Bozzolo-Ferrante-Smith (BFS) method for alloys. Results for the site occupancy of Ti and Cu additions as a function of concentration are determined experimentally for five alloys. These results are reproduced with large-scale BFS-based Monte Carlo atomistic simulations. The original set of five alloys is extended to 25 concentrations, which are modeled by means of the BFS method for alloys, showing in more detail the compositional range over which major changes in behavior occur. A simple but powerful approach based on the definition of atomic local environments also is introduced to describe energetically the interactions between the various elements and therefore to explain the observed behavior.

A Modeling Investigation of Human Exposure to Select Traffic-Related Air Pollutants in the Tampa Area: Spatiotemporal Distributions of Concentrations, Social Distributions of Exposures, and Impacts of Urban Design on Both

NASA Astrophysics Data System (ADS)

Yu, Haofei

Increasing vehicle dependence in the United States has resulted in substantial emissions of traffic-related air pollutants that contribute to the deterioration of urban air quality. Exposure to urban air pollutants trigger a number of public health concerns, including the potential of inequality of exposures and health effects among population subgroups. To better understand the impact of traffic-related pollutants on air quality, exposure, and exposure inequality, modeling methods that can appropriately characterize the spatiotemporally resolved concentration distributions of traffic-related pollutants need to be improved. These modeling methods can then be used to investigate the impacts of urban design and transportation management choices on air quality, pollution exposures, and related inequality. This work will address these needs with three objectives: 1) to improve modeling methods for investigating interactions between city and transportation design choices and air pollution exposures, 2) to characterize current exposures and the social distribution of exposures to traffic-related air pollutants for the case study area of Hillsborough County, Florida, and 3) to determine expected impacts of urban design and transportation management choices on air quality, air pollution exposures, and exposure inequality. To achieve these objectives, the impacts of a small-scale transportation management project, specifically the '95 Express' high occupancy toll lane project, on pollutant emissions and nearby air quality was investigated. Next, a modeling method capable of characterizing spatiotemporally resolved pollutant emissions, concentrations, and exposures was developed and applied to estimate the impact of traffic-related pollutants on exposure and exposure inequalities among several population subgroups in Hillsborough County, Florida. Finally, using these results as baseline, the impacts of sprawl and compact urban forms, as well as vehicle fleet electrification, on air quality, pollution exposure, and exposure inequality were explored. Major findings include slightly higher pollutant emissions, with the exception of hydrocarbons, due to the managed lane project. Results also show that ambient concentration contributions from on-road mobile sources are disproportionate to their emissions. Additionally, processes not captured by the CALPUFF model, such as atmospheric formation, contribute substantially to ambient concentration levels of the secondary pollutants such as acetaldehyde and formaldehyde. Exposure inequalities for NOx, 1,3-butadiene, and benzene air pollution were found for black, Hispanic, and low income (annual household income less than $20,000) subgroups at both short-term and long-term temporal scales, which is consistent with previous findings. Exposure disparities among the subgroups are complex, and sometimes reversed for acetaldehyde and formaldehyde, due primarily to their distinct concentration distributions. Compact urban form was found to result in lower average NOx and benzene concentrations, but higher exposure for all pollutants except for NOx when compared to sprawl urban form. Evidence suggests that exposure inequalities differ between sprawl and compact urban forms, and also differ by pollutants, but are generally consistent at both short and long-term temporal scales. In addition, vehicle fleet electrification was found to result in generally lower average pollutant concentrations and exposures, except for NOx. However, the elimination of on-road mobile source emissions does not substantially reduce exposure inequality. Results and findings from this work can be applied to assist transportation infrastructure and urban planning. In addition, method developed here can be applied elsewhere for better characterization of air pollution concentrations, exposure and related inequalities.

Spatiotemporal estimation of historical PM2.5 concentrations using PM10, meteorological variables, and spatial effect

NASA Astrophysics Data System (ADS)

Li, Lianfa; Wu, Anna H.; Cheng, Iona; Chen, Jiu-Chiuan; Wu, Jun

2017-10-01

Monitoring of fine particulate matter with diameter <2.5 μm (PM2.5) started from 1999 in the US and even later in many other countries. The lack of historical PM2.5 data limits epidemiological studies of long-term exposure of PM2.5 and health outcomes such as cancer. In this study, we aimed to design a flexible approach to reliably estimate historical PM2.5 concentrations by incorporating spatial effect and the measurements of existing co-pollutants such as particulate matter with diameter <10 μm (PM10) and meteorological variables. Monitoring data of PM10, PM2.5, and meteorological variables covering the entire state of California were obtained from 1999 through 2013. We developed a spatiotemporal model that quantified non-linear associations between PM2.5 concentrations and the following predictor variables: spatiotemporal factors (PM10 and meteorological variables), spatial factors (land-use patterns, traffic, elevation, distance to shorelines, and spatial autocorrelation), and season. Our model accounted for regional-(county) scale spatial autocorrelation, using spatial weight matrix, and local-scale spatiotemporal variability, using local covariates in additive non-linear model. The spatiotemporal model was evaluated, using leaving-one-site-month-out cross validation. Our final daily model had an R2 of 0.81, with PM10, meteorological variables, and spatial autocorrelation, explaining 55%, 10%, and 10% of the variance in PM2.5 concentrations, respectively. The model had a cross-validation R2 of 0.83 for monthly PM2.5 concentrations (N = 8170) and 0.79 for daily PM2.5 concentrations (N = 51,421) with few extreme values in prediction. Further, the incorporation of spatial effects reduced bias in predictions. Our approach achieved a cross validation R2 of 0.61 for the daily model when PM10 was replaced by total suspended particulate. Our model can robustly estimate historical PM2.5 concentrations in California when PM2.5 measurements were not available.

Hydrogen peroxide kinetics in water radiolysis

NASA Astrophysics Data System (ADS)

Iwamatsu, Kazuhiro; Sundin, Sara; LaVerne, Jay A.

2018-04-01

The kinetics of the formation and reaction of hydrogen peroxide in the long time γ- radiolysis of water is examined using a combination of experiment with model calculations. Escape yields of hydrogen peroxide on the microsecond time scale are easily measured with added radical scavengers even with substantial amounts of initial added hydrogen peroxide. The γ-radiolysis of aqueous hydrogen peroxide solutions without added radical scavengers reach a steady state limiting concentration of hydrogen peroxide with increasing dose, and that limit is directly proportional to the initial concentration of added hydrogen peroxide. The dose necessary to reach that limiting hydrogen peroxide concentration is also proportional to the initial concentration, but dose rate has a very small effect. The addition of molecular hydrogen to aqueous solutions of hydrogen peroxide leads to a decrease in the high dose limiting hydrogen peroxide concentration that is linear with the initial hydrogen concentration, but the amount of decrease is not stoichiometric. Proton irradiations of solutions with added hydrogen peroxide and hydrogen are more difficult to predict because of the decreased yields of radicals; however, with a substantial increase in dose rate there is a sufficient decrease in radical yields that hydrogen addition has little effect on hydrogen peroxide decay.

[Uncertainty analysis of ecological risk assessment caused by heavy-metals deposition from MSWI emission].

PubMed

Liao, Zhi-Heng; Sun, Jia-Ren; Wu, Dui; Fan, Shao-Jia; Ren, Ming-Zhong; Lü, Jia-Yang

2014-06-01

The CALPUFF model was applied to simulate the ground-level atmospheric concentrations of Pb and Cd from municipal solid waste incineration (MSWI) plants, and the soil concentration model was used to estimate soil concentration increments after atmospheric deposition based on Monte Carlo simulation, then ecological risk assessment was conducted by the potential ecological risk index method. The results showed that the largest atmospheric concentrations of Pb and Cd were 5.59 x 109-3) microg x m(-3) and 5.57 x 10(-4) microg x m(-3), respectively, while the maxima of soil concentration incremental medium of Pb and Cd were 2.26 mg x kg(-1) and 0.21 mg x kg(-1), respectively; High risk areas were located next to the incinerators, Cd contributed the most to the ecological risk, and Pb was basically free of pollution risk; Higher ecological hazard level was predicted at the most polluted point in urban areas with a 55.30% probability, while in rural areas, the most polluted point was assessed to moderate ecological hazard level with a 72.92% probability. In addition, sensitivity analysis of calculation parameters in the soil concentration model was conducted, which showed the simulated results of urban and rural area were most sensitive to soil mix depth and dry deposition rate, respectively.

Impact of doping on the density of states and the mobility in organic semiconductors

NASA Astrophysics Data System (ADS)

Zuo, Guangzheng; Abdalla, Hassan; Kemerink, Martijn

2016-06-01

We experimentally investigated conductivity and mobility of poly(3-hexylthiophene) (P3HT) doped with tetrafluorotetracyanoquinodimethane (F4TCNQ ) for various relative doping concentrations ranging from ultralow (10-5) to high (10-1) and various active layer thicknesses. Although the measured conductivity monotonously increases with increasing doping concentration, the mobilities decrease, in agreement with previously published work. Additionally, we developed a simple yet quantitative model to rationalize the results on basis of a modification of the density of states (DOS) by the Coulomb potentials of ionized dopants. The DOS was integrated in a three-dimensional (3D) hopping formalism in which parameters such as energetic disorder, intersite distance, energy level difference, and temperature were varied. We compared predictions of our model as well as those of a previously developed model to kinetic Monte Carlo (MC) modeling and found that only the former model accurately reproduces the mobility of MC modeling in a large part of the parameter space. Importantly, both our model and MC simulations are in good agreement with experiments; the crucial ingredient to both is the formation of a deep trap tail in the Gaussian DOS with increasing doping concentration.

Neighborhood-Scale Spatial Models of Diesel Exhaust Concentration Profile Using 1-Nitropyrene and Other Nitroarenes

PubMed Central

Schulte, Jill K.; Fox, Julie R.; Oron, Assaf P.; Larson, Timothy V.; Simpson, Christopher D.; Paulsen, Michael; Beaudet, Nancy; Kaufman, Joel D.; Magzamen, Sheryl

2016-01-01

With emerging evidence that diesel exhaust exposure poses distinct risks to human health, the need for fine-scale models of diesel exhaust pollutants is growing. We modeled the spatial distribution of several nitrated polycyclic aromatic hydrocarbons (NPAHs) to identify fine-scale gradients in diesel exhaust pollution in two Seattle, WA neighborhoods. Our modeling approach fused land-use regression, meteorological dispersion modeling, and pollutant monitoring from both fixed and mobile platforms. We applied these modeling techniques to concentrations of 1-nitropyrene (1-NP), a highly specific diesel exhaust marker, at the neighborhood scale. We developed models of two additional nitroarenes present in secondary organic aerosol: 2-nitro-pyrene and 2-nitrofluoranthene. Summer predictors of 1-NP, including distance to railroad, truck emissions, and mobile black carbon measurements, showed a greater specificity to diesel sources than predictors of other NPAHs. Winter sampling results did not yield stable models, likely due to regional mixing of pollutants in turbulent weather conditions. The model of summer 1-NP had an R2 of 0.87 and cross-validated R2 of 0.73. The synthesis of high-density sampling and hybrid modeling was successful in predicting diesel exhaust pollution at a very fine scale and identifying clear gradients in NPAH concentrations within urban neighborhoods. PMID:26501773

A novel model for through-silicon via (TSV) filling process simulation considering three additives and current density effect

NASA Astrophysics Data System (ADS)

Wang, Fuliang; Zhao, Zhipeng; Wang, Feng; Wang, Yan; Nie, Nantian

2017-12-01

Through-silicon via (TSV) filling by electrochemical deposition is still a challenge for 3D IC packaging, and three-component additive systems (accelerator, suppressor, and leveler) were commonly used in the industry to achieve void-free filling. However, models considering three additive systems and the current density effect have not been fully studied. In this paper, a novel three-component model was developed to study the TSV filling mechanism and process, where the interaction behavior of the three additives (accelerator, suppressor, and leveler) were considered, and the adsorption, desorption, and consumption coefficient of the three additives were changed with the current density. Based on this new model, the three filling types (seam void, ‘V’ shape, and key hole) were simulated under different current density conditions, and the filling results were verified by experiments. The effect of the current density on the copper ion concentration, additives surface coverage, and local current density distribution during the TSV filling process were obtained. Based on the simulation and experimental results, the diffusion-adsorption-desorption-consumption competition behavior between the suppressor, the accelerator, and the leveler were discussed. The filling mechanisms under different current densities were also analyzed.

Mathematical modeling improves EC50 estimations from classical dose-response curves.

PubMed

Nyman, Elin; Lindgren, Isa; Lövfors, William; Lundengård, Karin; Cervin, Ida; Sjöström, Theresia Arbring; Altimiras, Jordi; Cedersund, Gunnar

2015-03-01

The β-adrenergic response is impaired in failing hearts. When studying β-adrenergic function in vitro, the half-maximal effective concentration (EC50 ) is an important measure of ligand response. We previously measured the in vitro contraction force response of chicken heart tissue to increasing concentrations of adrenaline, and observed a decreasing response at high concentrations. The classical interpretation of such data is to assume a maximal response before the decrease, and to fit a sigmoid curve to the remaining data to determine EC50 . Instead, we have applied a mathematical modeling approach to interpret the full dose-response curve in a new way. The developed model predicts a non-steady-state caused by a short resting time between increased concentrations of agonist, which affect the dose-response characterization. Therefore, an improved estimate of EC50 may be calculated using steady-state simulations of the model. The model-based estimation of EC50 is further refined using additional time-resolved data to decrease the uncertainty of the prediction. The resulting model-based EC50 (180-525 nm) is higher than the classically interpreted EC50 (46-191 nm). Mathematical modeling thus makes it possible to re-interpret previously obtained datasets, and to make accurate estimates of EC50 even when steady-state measurements are not experimentally feasible. The mathematical models described here have been submitted to the JWS Online Cellular Systems Modelling Database, and may be accessed at http://jjj.bio.vu.nl/database/nyman. © 2015 FEBS.

Estimating Risk from Ambient Concentrations of Acrolein across the United States

PubMed Central

Woodruff, Tracey J.; Wells, Ellen M.; Holt, Elizabeth W.; Burgin, Deborah E.; Axelrad, Daniel A.

2007-01-01

Background Estimated ambient concentrations of acrolein, a hazardous air pollutant, are greater than the U.S. Environmental Protection Agency (EPA) reference concentration throughout the United States, making it a concern for human health. However, there is no method for assessing the extent of risk under the U.S. EPA noncancer risk assessment framework. Objectives We estimated excess risks from ambient concentrations of acrolein based on dose–response modeling of a study in rats with a relationship between acrolein and residual volume/total lung capacity ratio (RV/TLC) and specific compliance (sCL), markers for altered lung function. Methods Based on existing literature, we defined values above the 90th percentile for controls as “adverse.” We estimated the increase over baseline response that would occur in the human population from estimated ambient concentrations of acrolein, taken from the U.S. EPA’s National-Scale Air Toxics Assessment for 1999, after standard animal-to-human conversions and extrapolating to doses below the experimental data. Results The estimated median additional number of adverse sCL outcomes across the United States was approximately 2.5 cases per 1,000 people. The estimated range of additional outcomes from the 5th to the 95th percentile of acrolein concentration levels across census tracts was 0.28–14 cases per 1,000. For RV/TLC, the median additional outcome was 0.002 per 1,000, and the additional outcome at the 95th percentile was 0.13 per 1,000. Conclusions Although there are uncertainties in estimating human risks from animal data, this analysis demonstrates a method for estimating health risks for noncancer effects and suggests that acrolein could be associated with decreased respiratory function in the United States. PMID:17431491

On the kinetics of body versus end evaporation and addition of supramolecular polymers.

PubMed

Tiwari, Nitin S; van der Schoot, Paul

2017-06-01

The kinetics of the self-assembly of supramolecular polymers is dictated by how monomers, dimers, trimers etc., attach to and detach from each other. It is for this reasons that researchers have proposed a plethora of pathways to explain the kinetics of various self-assembling supramolecules, including sulfur, linear micelles, living polymers and protein fibrils. Recent observations hint at the importance of a hitherto ignored molecular aggregation pathway that we refer to as "body evaporation and addition". In this pathway, monomers can enter at or dissociate from any point along the backbone of the polymer. In this paper, we compare predictions for the well-established end evaporation and addition pathway with those that we obtained for the newly proposed body evaporation and addition model. We quantify the lag time, characteristic of nucleated reversible polymerisation, in terms of the time it takes to obtain half of the steady-state polymerised fraction and the apparent growth rate at that point, and obtain power laws for both as a function of the total monomer concentration. We find, perhaps not entirely unexpectedly, that the body evaporation and addition pathway speeds up the relaxation of the polymerised monomeric mass relative to that of the end evaporation and addition. However, the presence of the body evaporation and addition pathway does not affect the dependence of the lag time on the total monomer concentration and it remains the same as that for the case of end evaporation and addition. The scaling of the lag time with the forward rate is different for the two models, suggesting that they may be distinguished experimentally.

Effects of laser ablated silver nanoparticles on Lemna minor.

PubMed

Üçüncü, Esra; Özkan, Alper D; Kurşungöz, Canan; Ülger, Zeynep E; Ölmez, Tolga T; Tekinay, Turgay; Ortaç, Bülend; Tunca, Evren

2014-08-01

The present study investigates and models the effect of laser ablated silver nanoparticles (AgNPs) on the development of the aquatic macrophyte Lemna minor. Toxic effects of five different AgNP concentrations (8, 16, 32, 96 and 128 μg L(-1)) on L. minor were recorded over seven days under simulated natural conditions. Biosorption of AgNPs by L. minor was modeled using four sorption isotherms, and the sorption behavior was found to agree most closely with the Langmuir-Freundlich model (R(2)=0.997). While toxic effects of AgNPs could be observed in all models and concentrations, the greatest increase in toxicity was in the 8-32 μg L(-1) range. Dry weight- and frond number-based inhibition experiments suggest that growth inhibition does not necessarily scale with AgNP concentration, and that slight fluctuations in inhibition rates exist over certain concentration ranges. Very close fits (R(2)=0.999) were obtained for all removal models, suggesting that the fluctuations are not caused by experimental variation. In addition, L. minor was found to be a successful bioremediation agent for AgNPs, and displayed higher removal rates for increasing AgNP doses. FT-IR spectroscopy suggests that carbonyl groups are involved in AgNP remediation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Simulation of runoff and nutrient export from a typical small watershed in China using the Hydrological Simulation Program-Fortran.

PubMed

Li, Zhaofu; Liu, Hongyu; Luo, Chuan; Li, Yan; Li, Hengpeng; Pan, Jianjun; Jiang, Xiaosan; Zhou, Quansuo; Xiong, Zhengqin

2015-05-01

The Hydrological Simulation Program-Fortran (HSPF), which is a hydrological and water-quality computer model that was developed by the United States Environmental Protection Agency, was employed to simulate runoff and nutrient export from a typical small watershed in a hilly eastern monsoon region of China. First, a parameter sensitivity analysis was performed to assess how changes in the model parameters affect runoff and nutrient export. Next, the model was calibrated and validated using measured runoff and nutrient concentration data. The Nash-Sutcliffe efficiency (E NS ) values of the yearly runoff were 0.87 and 0.69 for the calibration and validation periods, respectively. For storms runoff events, the E NS values were 0.93 for the calibration period and 0.47 for the validation period. Antecedent precipitation and soil moisture conditions can affect the simulation accuracy of storm event flow. The E NS values for the total nitrogen (TN) export were 0.58 for the calibration period and 0.51 for the validation period. In addition, the correlation coefficients between the observed and simulated TN concentrations were 0.84 for the calibration period and 0.74 for the validation period. For phosphorus export, the E NS values were 0.89 for the calibration period and 0.88 for the validation period. In addition, the correlation coefficients between the observed and simulated orthophosphate concentrations were 0.96 and 0.94 for the calibration and validation periods, respectively. The nutrient simulation results are generally satisfactory even though the parameter-lumped HSPF model cannot represent the effects of the spatial pattern of land cover on nutrient export. The model parameters obtained in this study could serve as reference values for applying the model to similar regions. In addition, HSPF can properly describe the characteristics of water quantity and quality processes in this area. After adjustment, calibration, and validation of the parameters, the HSPF model is suitable for hydrological and water-quality simulations in watershed planning and management and for designing best management practices.

Additive erosion reduction influences in the turbulent boundary layer

NASA Astrophysics Data System (ADS)

Buckingham, A. C.

1981-05-01

Results of a sequence of flow, heat and mass transfer calculations are presented which theoretically characterize the erosive environment at the wall surface of refractory metal coated and uncoated gun barrels. The theoretical results include analysis of the wall surface temperature, heat flux, and shear stress time histories on thin (10 mil.) Cr, Mo, Nb, and Ta plated steel barrel walls as uncoated steel walls. The calculations combine effects of a number of separate processes which were previously (and purposely) studied individually. These include solid particle additive concentrations, gas wall thermochemical influences, and transient turbulent wall boundary layer flow with multicomponent molecular diffusion and reactions from interaction of propellant combustion and the eroding surface. The boundary layer model includes particulate additive concentrations as well as propellant combustion products, considered for the present to be in the local thermochemical equilibrium.

The application of a unique flow modeling technique to complex combustion systems

NASA Astrophysics Data System (ADS)

Waslo, J.; Hasegawa, T.; Hilt, M. B.

1986-06-01

This paper describes the application of a unique three-dimensional water flow modeling technique to the study of complex fluid flow patterns within an advanced gas turbine combustor. The visualization technique uses light scattering, coupled with real-time image processing, to determine flow fields. Additional image processing is used to make concentration measurements within the combustor.

Estimation of PM2.5 Concentrations in the Conterminous U.S. Using MODIS data and a Three-Stage Model

NASA Astrophysics Data System (ADS)

Hu, X.; Waller, L. A.; Belle, J. H.; Liu, Y.

2015-12-01

previous studies showed that fine particulate matter (PM2.5, particles smaller than 2.5μm in aerodynamic diameter) is associated with various adverse health outcomes. Many efforts have been made to develop PM2.5 prediction models using satellite-derived aerosol optical depth (AOD) to take advantage of its comprehensive spatiotemporal coverage. However, those models are generally built on regional scales. To date, attempts to develop models to predict PM2.5 concentrations in the conterminous U.S. has not been seen in literature probably because of the difficulties of building such a model that can adapt to a great variety of meteorological conditions and land covers. In this study, we combined the Moderate Resolution Imaging Spectroradiometer (MODIS) dark target and deep blue AOD to increase the spatiotemporal coverage. A three-stage model was developed to predict spatiotemporal-resolved PM2.5 concentrations in the conterminous U.S. using MODIS AOD as the primary predictor and meteorological fields and land use variables as secondary predictors. The first two stages, including a linear mixed effects model and geographically weighted regression, account for the spatiotemporal relationship between PM2.5 and AOD, and the third stage generalized additive model was developed to predict PM2.5 concentrations in areas where AOD is missing. The results show that model fitting generated R2 of 0.60 and RMSPE of 4.23 μg/m3, indicating a good fit between the dependent variable and predictor variables. The spatial pattern shows that high PM2.5 concentrations occur in big cities such as the Houston metro area, and the eastern U.S. is more polluted than western regions.

Refinement of regression models to estimate real-time concentrations of contaminants in the Menomonee River drainage basin, southeast Wisconsin, 2008-11

USGS Publications Warehouse

Baldwin, Austin K.; Robertson, Dale M.; Saad, David A.; Magruder, Christopher

2013-01-01

In 2008, the U.S. Geological Survey and the Milwaukee Metropolitan Sewerage District initiated a study to develop regression models to estimate real-time concentrations and loads of chloride, suspended solids, phosphorus, and bacteria in streams near Milwaukee, Wisconsin. To collect monitoring data for calibration of models, water-quality sensors and automated samplers were installed at six sites in the Menomonee River drainage basin. The sensors continuously measured four potential explanatory variables: water temperature, specific conductance, dissolved oxygen, and turbidity. Discrete water-quality samples were collected and analyzed for five response variables: chloride, total suspended solids, total phosphorus, Escherichia coli bacteria, and fecal coliform bacteria. Using the first year of data, regression models were developed to continuously estimate the response variables on the basis of the continuously measured explanatory variables. Those models were published in a previous report. In this report, those models are refined using 2 years of additional data, and the relative improvement in model predictability is discussed. In addition, a set of regression models is presented for a new site in the Menomonee River Basin, Underwood Creek at Wauwatosa. The refined models use the same explanatory variables as the original models. The chloride models all used specific conductance as the explanatory variable, except for the model for the Little Menomonee River near Freistadt, which used both specific conductance and turbidity. Total suspended solids and total phosphorus models used turbidity as the only explanatory variable, and bacteria models used water temperature and turbidity as explanatory variables. An analysis of covariance (ANCOVA), used to compare the coefficients in the original models to those in the refined models calibrated using all of the data, showed that only 3 of the 25 original models changed significantly. Root-mean-squared errors (RMSEs) calculated for both the original and refined models using the entire dataset showed a median improvement in RMSE of 2.1 percent, with a range of 0.0–13.9 percent. Therefore most of the original models did almost as well at estimating concentrations during the validation period (October 2009–September 2011) as the refined models, which were calibrated using those data. Application of these refined models can produce continuously estimated concentrations of chloride, total suspended solids, total phosphorus, E. coli bacteria, and fecal coliform bacteria that may assist managers in quantifying the effects of land-use changes and improvement projects, establish total maximum daily loads, and enable better informed decision making in the future.

Aripiprazole Lauroxil: Pharmacokinetic Profile of This Long-Acting Injectable Antipsychotic in Persons With Schizophrenia.

PubMed

Hard, Marjie L; Mills, Richard J; Sadler, Brian M; Turncliff, Ryan Z; Citrome, Leslie

2017-06-01

Aripiprazole lauroxil is an extended-release prodrug of aripiprazole for intramuscular injection, approved for schizophrenia treatment. We developed a population pharmacokinetic (PopPK) model to characterize aripiprazole lauroxil PK and evaluate dosing scenarios likely to be encountered in clinical practice. Data from 616 patients with schizophrenia, collected from 5 clinical studies, were used to construct the PopPK model. The model was subsequently used to evaluate various dose levels and frequency and the impact of dosing delay on aripiprazole concentrations. The results of the model indicate that aripiprazole is released into the systemic circulation after 5 to 6 days, and release continues for an additional 36 days. The slow increase in aripiprazole concentration after injection necessitates the coadministration of oral aripiprazole for 21 days with the first injection. Based on the PopPK model simulations, a dosing interval of 882 mg every 6 weeks results in aripiprazole concentrations that fall within the concentration range associated with the efficacious aripiprazole lauroxil dose range (441-882 mg dosed monthly). A 662-mg monthly dose also resulted in aripiprazole concentrations within the efficacious dose range. Aripiprazole lauroxil administration results in prolonged exposure, such that dose delays of 2 to 4 weeks, depending on the dose regimen, do not require oral aripiprazole supplementation upon resumption of dosing. This PopPK model and model-based simulations were effective means for evaluating aripiprazole lauroxil dosing regimens and management of missed doses. Such analyses play an important role in determining the use of this long-acting antipsychotic in clinical practice.

Modeling the dynamics of DDT in a remote tropical floodplain: indications of post-ban use?

PubMed

Mendez, Annelle; Ng, Carla A; Torres, João Paulo Machado; Bastos, Wanderley; Bogdal, Christian; Dos Reis, George Alexandre; Hungerbuehler, Konrad

2016-06-01

Significant knowledge gaps exist regarding the fate and transport of persistent organic pollutants like dichlorodiphenyltrichloroethane (DDT) in tropical environments. In Brazil, indoor residual spraying with DDT to combat malaria and leishmaniasis began in the 1950s and was banned in 1998. Nonetheless, high concentrations of DDT and its metabolites were recently detected in human breast milk in the community of Lake Puruzinho in the Brazilian Amazon. In this work, we couple analysis of soils and sediments from 2005 to 2014 at Puruzinho with a novel dynamic floodplain model to investigate the movement and distribution of DDT and its transformation products (dichlorodiphenyldichloroethylene (DDE) and dichlorodiphenyldichloroethane (DDD)) and implications for human exposure. The model results are in good agreement with the accumulation pattern observed in the measurements, in which DDT, DDE, and DDD (collectively, DDX) accumulate primarily in upland soils and sediments. However, a significant increase was observed in DDX concentrations in soil samples from 2005 to 2014, coupled with a decrease of DDT/DDE ratios, which do not agree with model results assuming a post-ban regime. These observations strongly suggest recent use. We used the model to investigate possible re-emissions after the ban through two scenarios: one assuming DDT use for IRS and the other assuming use against termites and leishmaniasis. Median DDX concentrations and p,p'-DDT/p,p'-DDE ratios from both of these scenarios agreed with measurements in soils, suggesting that the soil parameterization in our model was appropriate. Measured DDX concentrations in sediments were between the two re-emission scenarios. Therefore, both soil and sediment comparisons suggest re-emissions indeed occurred between 2005 and 2014, but additional measurements would be needed to better understand the actual re-emission patterns. Monte Carlo analysis revealed model predictions for sediments were very sensitive to highly uncertain parameters associated with DDT degradation and partitioning. With this model as a tool for understanding inter-media cycling, additional research to refine these parameters would improve our understanding of DDX fate and transport in tropical sediments.

Influence of molecular weight and degree of substitution of various carboxymethyl celluloses on unheated and heated emulsion-type sausage models.

PubMed

Gibis, Monika; Schuh, Valerie; Allard, Karin; Weiss, Jochen

2017-03-01

Four carboxymethyl celluloses (CMCs) differing in molecular weight (M W ) and degree of substitution (°DS) were initially characterized in NaCl solution (0.1 M) and on properties of emulsion-type sausage models. The impact of the different CMCs (0-2 wt%) on the rheological behavior and firmness of an emulsion-type sausage models containing 1.8wt% NaCl was studied. Rheology (unheated/heated) and firmness (heated) showed an increasing effect with increasing CMC concentrations. Addition of>1wt% CMC led to a decrease in storage modulus of the unheated/heated batter and to a decrease in firmness of heated independent of the CMC-type used. CLSM revealed that high amounts of CMCs prevented formation of a coherent protein matrix. Water-binding capacity indicated that CMC contributed to the water-retention capability of sausage batters. Small differences between the CMCs were observed using various °DS and similar M W. Results indicate that the addition of low CMC concentrations (≤0.5wt%) may help to reduce fat content. Copyright © 2016 Elsevier Ltd. All rights reserved.

A geospatial analysis of soil lead concentrations around regional Oklahoma airports.

PubMed

McCumber, Alexander; Strevett, K A

2017-01-01

Lead has been banned from automobile gasoline since 1995; however, lead is still used as an additive to aviation gasoline (avgas). Airports are now one of the greatest sources of lead air emission in the US. The objectives of this study were (1) to evaluate soil lead levels radially from three regional airports; (2) collect historical meteorological data; (3) examine the soil organic matter content and (4) develop correlation coefficients to evaluate correlations among variables. Soil samples were collected from 3 different airports in Oklahoma and the soil lead concentration was measured using x-ray fluorescence (XRF). The measured soil lead concentrations were plotted with the corresponding GPS location in ArcGIS and Inverse Distance Weight spatial analysis was used to create modeled isopleths of soil lead concentrations. One of the three airports was found to have soil lead concentrations that correlate with soil organic matter with one other showing correlation between soil lead concentration and distance from the airport. The spatial modeled isopleths showed elevated soil lead concentrations in the direction of prevailing winds with "hot spots" near the avgas fueling stations. Copyright © 2016 Elsevier Ltd. All rights reserved.

Tower Illuminance Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Clifford K.; Sims, Cianan

TIM is a real-time interactive concentrating solar field simulation. TIM models a concentrating tower (receiver), heliostat field, and potential reflected glare based on user-specified parameters such as field capacity, tower height and location. TIM provides a navigable 3D interface, allowing the user to “fly” around the field to determine the potential glare hazard from off-target heliostats. Various heliostat aiming strategies are available for specifying how heliostats behave when in standby mode. Strategies include annulus, point-per-group, up-aiming and single-point-focus. Additionally, TIM includes an avian path feature for approximating the irradiance and feather temperature of a bird flying through the field airspace.

Evaluation of potential toxicity from co-exposure to three CNS depressants (toluene, ethylbenzene, and xylene) under resting and working conditions using PBPK modeling.

PubMed

Dennison, James E; Bigelow, Philip L; Mumtaz, Moiz M; Andersen, Melvin E; Dobrev, Ivan D; Yang, Raymond S H

2005-03-01

Under OSHA and American Conference of Governmental Industrial Hygienists (ACGIH) guidelines, the mixture formula (unity calculation) provides a method for evaluating exposures to mixtures of chemicals that cause similar toxicities. According to the formula, if exposures are reduced in proportion to the number of chemicals and their respective exposure limits, the overall exposure is acceptable. This approach assumes that responses are additive, which is not the case when pharmacokinetic interactions occur. To determine the validity of the additivity assumption, we performed unity calculations for a variety of exposures to toluene, ethylbenzene, and/or xylene using the concentration of each chemical in blood in the calculation instead of the inhaled concentration. The blood concentrations were predicted using a validated physiologically based pharmacokinetic (PBPK) model to allow exploration of a variety of exposure scenarios. In addition, the Occupational Safety and Health Administration and ACGIH occupational exposure limits were largely based on studies of humans or animals that were resting during exposure. The PBPK model was also used to determine the increased concentration of chemicals in the blood when employees were exercising or performing manual work. At rest, a modest overexposure occurs due to pharmacokinetic interactions when exposure is equal to levels where a unity calculation is 1.0 based on threshold limit values (TLVs). Under work load, however, internal exposure was 87%higher than provided by the TLVs. When exposures were controlled by a unity calculation based on permissible exposure limits (PELs), internal exposure was 2.9 and 4.6 times the exposures at the TLVs at rest and workload, respectively. If exposure was equal to PELs outright, internal exposure was 12.5 and 16 times the exposure at the TLVs at rest and workload, respectively. These analyses indicate the importance of (1) selecting appropriate exposure limits, (2) performing unity calculations, and (3) considering the effect of work load on internal doses, and they illustrate the utility of PBPK modeling in occupational health risk assessment.

Experimental and Computational Studies of Oxidizer and Fuel Side Addition of Ethanol to Opposed Flow Air/Ethylene Flames

DTIC Science & Technology

2005-02-01

literature to be used in modeling of the results (10). 2. Background The separation of the regions of highest particulate and aromatic concentrations... modeling calculations incorporating the well-characterized C2 combustion mechanism of Frenklach et al. (10). This mechanism was developed for...experimentally and modeled , and shown to occur via different pathways within the context of a detailed chemical mechanism. In particular, ethanol

SimpleBox 4.0: Improving the model while keeping it simple….

PubMed

Hollander, Anne; Schoorl, Marian; van de Meent, Dik

2016-04-01

Chemical behavior in the environment is often modeled with multimedia fate models. SimpleBox is one often-used multimedia fate model, firstly developed in 1986. Since then, two updated versions were published. Based on recent scientific developments and experience with SimpleBox 3.0, a new version of SimpleBox was developed and is made public here: SimpleBox 4.0. In this new model, eight major changes were implemented: removal of the local scale and vegetation compartments, addition of lake compartments and deep ocean compartments (including the thermohaline circulation), implementation of intermittent rain instead of drizzle and of depth dependent soil concentrations, adjustment of the partitioning behavior for organic acids and bases as well as of the value for enthalpy of vaporization. In this paper, the effects of the model changes in SimpleBox 4.0 on the predicted steady-state concentrations of chemical substances were explored for different substance groups (neutral organic substances, acids, bases, metals) in a standard emission scenario. In general, the largest differences between the predicted concentrations in the new and the old model are caused by the implementation of layered ocean compartments. Undesirable high model complexity caused by vegetation compartments and a local scale were removed to enlarge the simplicity and user friendliness of the model. Copyright © 2016 Elsevier Ltd. All rights reserved.

Simulating secondary organic aerosol from missing diesel-related intermediate-volatility organic compound emissions during the Clean Air for London (ClearfLo) campaign

NASA Astrophysics Data System (ADS)

Ots, Riinu; Young, Dominique E.; Vieno, Massimo; Xu, Lu; Dunmore, Rachel E.; Allan, James D.; Coe, Hugh; Williams, Leah R.; Herndon, Scott C.; Ng, Nga L.; Hamilton, Jacqueline F.; Bergström, Robert; Di Marco, Chiara; Nemitz, Eiko; Mackenzie, Ian A.; Kuenen, Jeroen J. P.; Green, David C.; Reis, Stefan; Heal, Mathew R.

2016-05-01

We present high-resolution (5 km × 5 km) atmospheric chemical transport model (ACTM) simulations of the impact of newly estimated traffic-related emissions on secondary organic aerosol (SOA) formation over the UK for 2012. Our simulations include additional diesel-related intermediate-volatility organic compound (IVOC) emissions derived directly from comprehensive field measurements at an urban background site in London during the 2012 Clean Air for London (ClearfLo) campaign. Our IVOC emissions are added proportionally to VOC emissions, as opposed to proportionally to primary organic aerosol (POA) as has been done by previous ACTM studies seeking to simulate the effects of these missing emissions. Modelled concentrations are evaluated against hourly and daily measurements of organic aerosol (OA) components derived from aerosol mass spectrometer (AMS) measurements also made during the ClearfLo campaign at three sites in the London area. According to the model simulations, diesel-related IVOCs can explain on average ˜ 30 % of the annual SOA in and around London. Furthermore, the 90th percentile of modelled daily SOA concentrations for the whole year is 3.8 µg m-3, constituting a notable addition to total particulate matter. More measurements of these precursors (currently not included in official emissions inventories) is recommended. During the period of concurrent measurements, SOA concentrations at the Detling rural background location east of London were greater than at the central London location. The model shows that this was caused by an intense pollution plume with a strong gradient of imported SOA passing over the rural location. This demonstrates the value of modelling for supporting the interpretation of measurements taken at different sites or for short durations.

Effect of Zn addition on structural, magnetic properties, antistructural modeling of Co1-xZnxFe2O4 nano ferrite

NASA Astrophysics Data System (ADS)

Raghuvanshi, S.; Kane, S. N.; Tatarchuk, T. R.; Mazaleyrat, F.

2018-05-01

Effect of Zn addition on cationic distribution, structural properties, magnetic properties, antistructural modeling of nanocrystalline Co1-xZnxFe2O4 (0.08 ≤ x ≤ 0.56) ferrite is reported. XRD confirms the formation of single phase cubic spinel nano ferrites with average grain diameter ranging between 41.2 - 54.9 nm. Coercivity (Hc), anisotropy constant (K1) decreases with Zn addition, but experimental, theoretical saturation magnetization (Ms, Ms(t)) increases upto x = 0.32, then decreases, attributed to the breaking of collinear ferrimagnetic phase. Variation of magnetic properties is correlated with cationic distribution. A new antistructural modeling for describing active surface centers is discussed to explain change in concentration of donor's active centers Zn'B, Co'B, acceptor's active centers Fe*A are explained.

Continuous real-time water-quality monitoring and regression analysis to compute constituent concentrations and loads in the North Fork Ninnescah River upstream from Cheney Reservoir, south-central Kansas, 1999–2012

USGS Publications Warehouse

Stone, Mandy L.; Graham, Jennifer L.; Gatotho, Jackline W.

2013-01-01

Cheney Reservoir, located in south-central Kansas, is the primary water supply for the city of Wichita. The U.S. Geological Survey has operated a continuous real-time water-quality monitoring station since 1998 on the North Fork Ninnescah River, the main source of inflow to Cheney Reservoir. Continuously measured water-quality physical properties include streamflow, specific conductance, pH, water temperature, dissolved oxygen, and turbidity. Discrete water-quality samples were collected during 1999 through 2009 and analyzed for sediment, nutrients, bacteria, and other water-quality constituents. Regression models were developed to establish relations between discretely sampled constituent concentrations and continuously measured physical properties to compute concentrations of those constituents of interest that are not easily measured in real time because of limitations in sensor technology and fiscal constraints. Regression models were published in 2006 that were based on data collected during 1997 through 2003. This report updates those models using discrete and continuous data collected during January 1999 through December 2009. Models also were developed for four new constituents, including additional nutrient species and indicator bacteria. In addition, a conversion factor of 0.68 was established to convert the Yellow Springs Instruments (YSI) model 6026 turbidity sensor measurements to the newer YSI model 6136 sensor at the North Ninnescah River upstream from Cheney Reservoir site. Newly developed models and 14 years of hourly continuously measured data were used to calculate selected constituent concentrations and loads during January 1999 through December 2012. The water-quality information in this report is important to the city of Wichita because it allows the concentrations of many potential pollutants of interest to Cheney Reservoir, including nutrients and sediment, to be estimated in real time and characterized over conditions and time scales that would not be possible otherwise. In general, model forms and the amount of variance explained by the models was similar between the original and updated models. The amount of variance explained by the updated models changed by 10 percent or less relative to the original models. Total nitrogen, nitrate, organic nitrogen, E. coli bacteria, and total organic carbon models were newly developed for this report. Additional data collection over a wider range of hydrological conditions facilitated the development of these models. The nitrate model is particularly important because it allows for comparison to Cheney Reservoir Task Force goals. Mean hourly computed total suspended solids concentration during 1999 through 2012 was 54 milligrams per liter (mg/L). The total suspended solids load during 1999 through 2012 was 174,031 tons. On an average annual basis, the Cheney Reservoir Task Force runoff (550 mg/L) and long-term (100 mg/L) total suspended solids goals were never exceeded, but the base flow goal was exceeded every year during 1999 through 2012. Mean hourly computed nitrate concentration was 1.08 mg/L during 1999 through 2012. The total nitrate load during 1999 through 2012 was 1,361 tons. On an annual average basis, the Cheney Reservoir Task Force runoff (6.60 mg/L) nitrate goal was never exceeded, the long-term goal (1.20 mg/L) was exceeded only in 2012, and the base flow goal of 0.25 mg/L was exceeded every year. Mean nitrate concentrations that were higher during base flow, rather than during runoff conditions, suggest that groundwater sources are the main contributors of nitrate to the North Fork Ninnescah River above Cheney Reservoir. Mean hourly computed phosphorus concentration was 0.14 mg/L during 1999 through 2012. The total phosphorus load during 1999 through 2012 was 328 tons. On an average annual basis, the Cheney Reservoir Task Force runoff goal of 0.40 mg/L for total phosphorus was exceeded in 2002, the year with the largest yearly mean turbidity, and the long-term goal (0.10 mg/L) was exceeded in every year except 2011 and 2012, the years with the smallest mean streamflows. The total phosphorus base flow goal of 0.05 mg/L was exceeded every year. Given that base flow goals for total suspended solids, nitrate, and total phosphorus were exceeded every year despite hydrologic conditions, the established base flow goals are either unattainable or substantially more best management practices will need to be implemented to attain them. On an annual average basis, no discernible patterns were evident in total suspended sediment, nitrate, and total phosphorus concentrations or loads over time, in large part because of hydrologic variability. However, more rigorous statistical analyses are required to evaluate temporal trends. A more rigorous analysis of temporal trends will allow evaluation of watershed investments in best management practices.

Hepatic drug clearance following traumatic injury.

PubMed

Slaughter, R L; Hassett, J M

1985-11-01

Trauma is a complex disease state associated with physiologic changes that have the potential to alter hepatic drug clearance mechanisms. These responses include alterations in hepatic blood flow, reduction in hepatic microsomal activity, reduction in hepatic excretion processes, and changes in protein binding. Hepatic blood flow is influenced by sympathomimetic activity. Both animal and human studies demonstrate an initial reduction and subsequent increase in hepatic blood flow, which coincides with an observed increase and subsequent return to normal in serum catecholamine concentrations. Unfortunately, there are no human studies that address the importance these findings may have to the clearance processes of high intrinsic clearance compounds. Animal studies of trauma indicate that hepatic microsomal activity is depressed during the post-traumatic period. Reduction in the hepatic clearance of antipyrine, a model low intrinsic compound, has also been demonstrated in animal models of trauma. In addition to these effects, hepatic excretion of substances such as indocyanine green and bilirubin have been demonstrated to be impaired in both traumatized animals and humans. Finally, substantial increases in the serum concentration of the binding protein alpha 1-acid glycoprotein occur in trauma patients. This has been reported to be associated with subsequent decreases in the free fraction of lidocaine and quinidine. In addition to changing serum drug concentration/response relationships, the pharmacokinetic behavior of drugs bound to alpha 1-acid glycoprotein should also change. Preliminary observations in our laboratory in a dog model of surgically-induced trauma have shown a reduction in the total clearance of lidocaine and reduction in free lidocaine concentration.(ABSTRACT TRUNCATED AT 250 WORDS)

Prevalidation of the ex-vivo model PCLS for prediction of respiratory toxicity.

PubMed

Hess, A; Wang-Lauenstein, L; Braun, A; Kolle, S N; Landsiedel, R; Liebsch, M; Ma-Hock, L; Pirow, R; Schneider, X; Steinfath, M; Vogel, S; Martin, C; Sewald, K

2016-04-01

In acute inhalation toxicity studies, animals inhale substances at given concentrations. Without additional information, however, appropriate starting concentrations for in-vivo inhalation studies are difficult to estimate. The goal of this project was the prevalidation of precision-cut lung slices (PCLS) as an ex-vivo alternative to reduce the number of animals used in inhalation toxicity studies. According to internationally agreed principles for Prevalidation Studies, the project was conducted in three independent laboratories. The German BfR provided consultancy in validation principles and independent support with biostatistics. In all laboratories, rat PCLS were prepared and exposed to 5 concentrations of 20 industrial chemicals under submerged culture conditions for 1h. After 23 h post-incubation, toxicity was assessed by measurement of released lactate dehydrogenase and mitochondrial activity. In addition, protein content and pro-inflammatory cytokine IL-1α were measured. For all endpoints IC50 values were calculated if feasible. For each endpoint test acceptance criteria were established. This report provides the final results for all 20 chemicals. More than 900 concentration-response curves were analyzed. Log10[IC50 (μM)], obtained for all assay endpoints, showed best intra- and inter-laboratory consistency for the data obtained by WST-1 and BCA assays. While WST-1 and LDH indicated toxic effects for the majority of substances, only some of the substances induced an increase in extracellular IL-1α. Two prediction models (two-group classification model, prediction of LC50 by IC50) were developed and showed promising results. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

Unphysiologically high magnesium concentrations support chondrocyte proliferation and redifferentiation.

PubMed

Feyerabend, Frank; Witte, Frank; Kammal, Michael; Willumeit, Regine

2006-12-01

The effect of unphysiologically high extracellular magnesium concentrations on chondrocytes, induced by the supplementation of magnesium sulfate, was studied using a 3-phase tissue engineering model. The experiments showed that chondrocyte proliferation and redifferentiation, on the gene and protein expression level, are enhanced. A negative influence was found during chondrogenesis where an inhibition of extracellular matrix formation was observed. In addition, a direct impact on chondrocyte metabolism, elevated magnesium concentrations also affected growth factor effectiveness by consecutive influences during chondrogenesis. All observations were dosage dependent. The results of this study indicate that magnesium may be a useful tool for cartilage tissue engineering.

Preventing Aggregation of Recombinant Interferon beta-1b in Solution by Additives: Approach to an Albumin-Free Formulation

PubMed Central

Mahjoubi, Najmeh; Fazeli, Mohammad Reza; Dinarvand, Rassoul; Khoshayand, Mohammad Reza; Fazeli, Ahmad; Taghavian, Mohammad; Rastegar, Hossein

2015-01-01

Purpose: Aggregation suppressing additives have been used to stabilize proteins during manufacturing and storage. Interferonβ-1b is prone to aggregation because of being non-glycosylated. Aggregation behavior of albumin-free formulations of recombinant IFNβ-1b was explored using additives such as n-dodecyl-β-D-maltoside, Tween 20, arginine, glycine, trehalose and sucrose at different pH. Methods: Fractional factorial design was applied to select major factors affecting aggregation in solutions. Box-Behnken technique was used to optimize the best concentration of additives and protein. Results: Quadratic model was the best fitted model for particle size, OD350 and OD280/OD260. The optimal conditions of 0.2% n-Dodecyl-β-D-maltoside, 70 mM arginine, 189 mM trehalose and protein concentration of 0.50 mg/ml at pH 4 were achieved. A potency value of 91% ± 5% was obtained for the optimized formulation. Conclusion: This study shows that the combination of n-Dodecyl-β-D-maltoside, arginine and trehalose would demonstrate a significant stabilizing and anti-aggregating effect on the liquid formulation of interferonβ-1b. It can not only reduce the manufacturing costs but will also ease patient compliance. PMID:26819922

Application of Biotic Ligand and Toxic Unit modeling approaches to predict improvements in zooplankton species richness in smelter-damaged lakes near Sudbury, Ontario.

PubMed

Khan, Farhan R; Keller, W Bill; Yan, Norman D; Welsh, Paul G; Wood, Chris M; McGeer, James C

2012-02-07

Using a 30-year record of biological and water chemistry data collected from seven lakes near smelters in Sudbury (Ontario, Canada) we examined the link between reductions of Cu, Ni, and Zn concentrations and zooplankton species richness. The toxicity of the metal mixtures was assessed using an additive Toxic Unit (TU) approach. Four TU models were developed based on total metal concentrations (TM-TU); free ion concentrations (FI-TU); acute LC50s calculated from the Biotic Ligand Model (BLM-TU); and chronic LC50s (acute LC50s adjusted by metal-specific acute-to-chronic ratios, cBLM-TU). All models significantly correlated reductions in metal concentrations to increased zooplankton species richness over time (p < 0.01) with a rank based on r(2) values of cBLM-TU > BLM-TU = FI-TU > TM-TU. Lake-wise comparisons within each model showed that the BLM-TU and cBLM-TU models provided the best description of recovery across all seven lakes. These two models were used to calculate thresholds for chemical and biological recovery using data from reference lakes in the same region. A threshold value of TU = 1 derived from the cBLM-TU provided the most accurate description of recovery. Overall, BLM-based TU models that integrate site-specific water chemistry-derived estimates of toxicity offer a useful predictor of biological recovery.

A new insight into the dependence of relaxation time on frequency in viscoelastic surfactant solutions: From experimental to modeling study.

PubMed

García, Brayan F; Saraji, Soheil

2018-05-01

The relaxation time in viscoelastic surfactant solutions is a function of temperature, salt/surfactant concentrations, resting conditions, as well as shear frequency. The simplistic assumption of a single and constant relaxation time is not representative of all relaxation modes in these solutions especially at high frequencies. Steady-state and oscillatory measurements are carried out to study the effects of high temperature, concentration and resting condition on the rheology of surfactants/salt mixtures including a non-ionic and a zwitterionic/anionic surfactant system. Furthermore, a novel semi-empirical rheological model is deducted based on Cates theory.This model introduces, for the first time, a frequency-dependence for the continuous relaxation time spectrum. At high temperatures, the non-ionic surfactant become more viscoelastic and the zwitterionic/anionic system loses its viscoelasticity. The addition of surfactant/salt improves the viscoelasticity of both systems, and, for the zwitterionic/anionic mixture, increasing the resting temperature improves its viscoelasticity. In addition, the proposed model significantly improves predictions of traditional Maxwell model for different viscoelastic surfactant solutions (using data from this study and the literature) for a considerable range of surfactant and salt combinations at a wide range of temperature. Copyright © 2018 Elsevier Inc. All rights reserved.

Quantifying the effect of varying GHG's concentration in Regional Climate Models

NASA Astrophysics Data System (ADS)

López-Romero, Jose Maria; Jerez, Sonia; Palacios-Peña, Laura; José Gómez-Navarro, Juan; Jiménez-Guerrero, Pedro; Montavez, Juan Pedro

2017-04-01

Regional Climate Models (RCMs) are driven at the boundaries by Global Circulation Models (GCM), and in the particular case of Climate Change projections, such simulations are forced by varying greenhouse gases (GHGs) concentrations. In hindcast simulations driven by reanalysis products, the climate change signal is usually introduced in the assimilation process as well. An interesting question arising in this context is whether GHGs concentrations have to be varied within the RCMs model itself, or rather they should be kept constant. Some groups keep the GHGs concentrations constant under the assumption that information about climate change signal is given throughout the boundaries; sometimes certain radiation parameterization schemes do not permit such changes. Other approaches vary these concentrations arguing that this preserves the physical coherence respect to the driving conditions for the RCM. This work aims to shed light on this topic. For this task, various regional climate simulations with the WRF model for the 1954-2004 period have been carried out for using a Euro-CORDEX compliant domain. A series of simulations with constant and variable GHGs have been performed using both, a GCM (ECHAM6-OM) and a reanalysis product (ERA-20C) data. Results indicate that there exist noticeable differences when introducing varying GHGs concentrations within the RCM domain. The differences in 2-m temperature series between the experiments with varying or constant GHGs concentration strongly depend on the atmospheric conditions, appearing a strong interannual variability. This suggests that short-term experiments are not recommended if the aim is to assess the role of varying GHGs. In addition, and consistently in both GCM and reanalysis-driven experiments, the magnitude of temperature trends, as well as the spatial pattern represented by varying GHGs experiment, are closer to the driving dataset than in experiments keeping constant the GHGs concentration. These results point towards the need for the inclusion of varying GHGs concentration within the RCM itself when dynamically downscaling global datasets, both in GCM and hindcast simulations.

Modeling Source Water TOC Using Hydroclimate Variables and Local Polynomial Regression.

PubMed

Samson, Carleigh C; Rajagopalan, Balaji; Summers, R Scott

2016-04-19

To control disinfection byproduct (DBP) formation in drinking water, an understanding of the source water total organic carbon (TOC) concentration variability can be critical. Previously, TOC concentrations in water treatment plant source waters have been modeled using streamflow data. However, the lack of streamflow data or unimpaired flow scenarios makes it difficult to model TOC. In addition, TOC variability under climate change further exacerbates the problem. Here we proposed a modeling approach based on local polynomial regression that uses climate, e.g. temperature, and land surface, e.g., soil moisture, variables as predictors of TOC concentration, obviating the need for streamflow. The local polynomial approach has the ability to capture non-Gaussian and nonlinear features that might be present in the relationships. The utility of the methodology is demonstrated using source water quality and climate data in three case study locations with surface source waters including river and reservoir sources. The models show good predictive skill in general at these locations, with lower skills at locations with the most anthropogenic influences in their streams. Source water TOC predictive models can provide water treatment utilities important information for making treatment decisions for DBP regulation compliance under future climate scenarios.

Transient Method for Determining Indoor Chemical Concentrations Based on SPME: Model Development and Calibration.

PubMed

Cao, Jianping; Xiong, Jianyin; Wang, Lixin; Xu, Ying; Zhang, Yinping

2016-09-06

Solid-phase microextraction (SPME) is regarded as a nonexhaustive sampling technique with a smaller extraction volume and a shorter extraction time than traditional sampling techniques and is hence widely used. The SPME sampling process is affected by the convection or diffusion effect along the coating surface, but this factor has seldom been studied. This paper derives an analytical model to characterize SPME sampling for semivolatile organic compounds (SVOCs) as well as for volatile organic compounds (VOCs) by considering the surface mass transfer process. Using this model, the chemical concentrations in a sample matrix can be conveniently calculated. In addition, the model can be used to determine the characteristic parameters (partition coefficient and diffusion coefficient) for typical SPME chemical samplings (SPME calibration). Experiments using SPME samplings of two typical SVOCs, dibutyl phthalate (DBP) in sealed chamber and di(2-ethylhexyl) phthalate (DEHP) in ventilated chamber, were performed to measure the two characteristic parameters. The experimental results demonstrated the effectiveness of the model and calibration method. Experimental data from the literature (VOCs sampled by SPME) were used to further validate the model. This study should prove useful for relatively rapid quantification of concentrations of different chemicals in various circumstances with SPME.

Improved daily precipitation nitrate and ammonium concentration models for the Chesapeake Bay Watershed.

PubMed

Grimm, J W; Lynch, J A

2005-06-01

Daily precipitation nitrate and ammonium concentration models were developed for the Chesapeake Bay Watershed (USA) using a linear least-squares regression approach and precipitation chemistry data from 29 National Atmospheric Deposition Program/National Trends Network (NADP/NTN) sites. Only weekly samples that comprised a single precipitation event were used in model development. The most significant variables in both ammonium and nitrate models included: precipitation volume, the number of days since the last event, a measure of seasonality, latitude, and the proportion of land within 8km covered by forest or devoted to industry and transportation. Additional variables included in the nitrate model were the proportion of land within 0.8km covered by water and/or forest. Local and regional ammonia and nitrogen oxide emissions were not as well correlated as land cover. Modeled concentrations compared very well with event chemistry data collected at six NADP/AirMoN sites within the Chesapeake Bay Watershed. Wet deposition estimates were also consistent with observed deposition at selected sites. Accurately describing the spatial distribution of precipitation volume throughout the watershed is important in providing critical estimates of wet-fall deposition of ammonium and nitrate.

Modelling bio-electrosynthesis in a reverse microbial fuel cell to produce acetate from CO2 and H2O.

PubMed

Kazemi, M; Biria, D; Rismani-Yazdi, H

2015-05-21

Bio-electrosynthesis is one of the significant developments in reverse microbial fuel cell technology which is potentially capable of creating organic compounds by combining CO2 with H2O. Accordingly, the main objective in the current study was to present a model of microbial electrosynthesis for producing organic compounds (acetate) based on direct conduction of electrons in biofilms. The proposed model enjoys a high degree of rigor because it can predict variations in the substrate concentration, electrical potential, current density and the thickness of the biofilm. Additionally, coulombic efficiency was investigated as a function of substrate concentration and cathode potential. For a system containing CO2 as the substrate and Sporomusa ovata as the biofilm forming microorganism, an increase in the substrate concentration at a constant potential can lead to a decrease in coulombic efficiency as well as an increase in current density and biofilm thickness. On the other hand, an increase in the surface cathodic voltage at a constant substrate concentration may result in an increase in the coulombic efficiency and a decrease in the current density. The maximum coulombic efficiency was revealed to be 75% at a substrate concentration of 0.025 mmol cm(-3) and 55% at a surface cathodic voltage of -0.3 V producing a high range of acetate production by creating an optimal state in the concentration and potential intervals. Finally, the validity of the model was verified by comparing the obtained results with related experimental findings.

Measurement of Setschenow constants for six hydrophobic compounds in simulated brines and use in predictive modeling for oil and gas systems.

PubMed

Burant, Aniela; Lowry, Gregory V; Karamalidis, Athanasios K

2016-02-01

Treatment and reuse of brines, produced from energy extraction activities, requires aqueous solubility data for organic compounds in saline solutions. The presence of salts decreases the aqueous solubility of organic compounds (i.e. salting-out effect) and can be modeled using the Setschenow Equation, the validity of which has not been assessed in high salt concentrations. In this study, we used solid-phase microextraction to determine Setschenow constants for selected organic compounds in aqueous solutions up to 2-5 M NaCl, 1.5-2 M CaCl2, and in Na-Ca binary electrolyte solutions to assess additivity of the constants. These compounds exhibited log-linear behavior up to these high NaCl concentrations. Log-linear decreases in solubility with increasing salt concentration were observed up to 1.5-2 M CaCl2 for all compounds, and added to a sparse database of CaCl2 Setschenow constants. Setschenow constants were additive in binary electrolyte mixtures. New models to predict CaCl2 and KCl Setschenow constants from NaCl Setschenow constants were developed, which successfully predicted the solubility of the compounds measured in this study. Overall, data show that the Setschenow Equation is valid for a wide range of salinity conditions typically found in energy-related technologies. Copyright © 2015 Elsevier Ltd. All rights reserved.

Pore surface fractal analysis of palladium-alumina ceramic membrane using Frenkel-Halsey-Hill (FHH) model.

PubMed

Ahmad, A L; Mustafa, N N N

2006-09-15

The alumina ceramic membrane has been modified by the addition of palladium in order to improve the H(2) permeability and selectivity. Palladium-alumina ceramic membrane was prepared via a sol-gel method and subjected to thermal treatment in the temperature range 500-1100 degrees C. Fractal analysis from nitrogen adsorption isotherm is used to study the pore surface roughness of palladium-alumina ceramic membrane with different chemical composition (nitric acid, PVA and palladium) and calcinations process in terms of surface fractal dimension, D. Frenkel-Halsey-Hill (FHH) model was used to determine the D value of palladium-alumina membrane. Following FHH model, the D value of palladium-alumina membrane increased as the calcinations temperature increased from 500 to 700 degrees C but decreased after calcined at 900 and 1100 degrees C. With increasing palladium concentration from 0.5 g Pd/100 ml H(2)O to 2 g Pd/100 ml H(2)O, D value of membrane decreased, indicating to the smoother surface. Addition of higher amount of PVA and palladium reduced the surface fractal of the membrane due to the heterogeneous distribution of pores. However, the D value increased when nitric acid concentration was increased from 1 to 15 M. The effect of calcinations temperature, PVA ratio, palladium and acid concentration on membrane surface area, pore size and pore distribution also studied.

Use of linear regression models to determine influence factors on the concentration levels of radon in occupied houses

NASA Astrophysics Data System (ADS)

Buermeyer, Jonas; Gundlach, Matthias; Grund, Anna-Lisa; Grimm, Volker; Spizyn, Alexander; Breckow, Joachim

2016-09-01

This work is part of the analysis of the effects of constructional energy-saving measures to radon concentration levels in dwellings performed on behalf of the German Federal Office for Radiation Protection. In parallel to radon measurements for five buildings, both meteorological data outside the buildings and the indoor climate factors were recorded. In order to access effects of inhabited buildings, the amount of carbon dioxide (CO2) was measured. For a statistical linear regression model, the data of one object was chosen as an example. Three dummy variables were extracted from the process of the CO2 concentration to provide information on the usage and ventilation of the room. The analysis revealed a highly autoregressive model for the radon concentration with additional influence by the natural environmental factors. The autoregression implies a strong dependency on a radon source since it reflects a backward dependency in time. At this point of the investigation, it cannot be determined whether the influence by outside factors affects the source of radon or the habitant’s ventilation behavior resulting in variation of the occurring concentration levels. In any case, the regression analysis might provide further information that would help to distinguish these effects. In the next step, the influence factors will be weighted according to their impact on the concentration levels. This might lead to a model that enables the prediction of radon concentration levels based on the measurement of CO2 in combination with environmental parameters, as well as the development of advices for ventilation.

Internal acid buffering in San Joaquin Valley fog drops and its influence on aerosol processing

NASA Astrophysics Data System (ADS)

Collett, Jeffrey L.; Hoag, Katherine J.; Rao, Xin; Pandis, Spyros N.

Although several chemical pathways exist for S(IV) oxidation in fogs and clouds, many are self-limiting: as sulfuric acid is produced and the drop pH declines, the rates of these pathways also decline. Some of the acid that is produced can be buffered by uptake of gaseous ammonia. Additional internal buffering can result from protonation of weak and strong bases present in solution. Acid titrations of high pH fog samples (median pH=6.49) collected in California's San Joaquin Valley reveal the presence of considerable internal acid buffering. In samples collected at a rural location, the observed internal buffering could be nearly accounted for based on concentrations of ammonia and bicarbonate present in solution. In samples collected in the cities of Fresno and Bakersfield, however, significant additional, unexplained buffering was present over a pH range extending from approximately four to seven. The additional buffering was found to be associated with dissolved compounds in the fogwater. It could not be accounted for by measured concentrations of low molecular weight ( C1- C3) carboxylic acids, S(IV), phosphate, or nitrophenols. The amount of unexplained buffering in individual fog samples was found to correlate strongly with the sum of sample acetate and formate concentrations, suggesting that unmeasured organic species may be important contributors. Simulation of a Bakersfield fog episode with and without the additional, unexplained buffering revealed a significant impact on the fog chemistry. When the additional buffering was included, the simulated fog pH remained 0.3-0.7 pH units higher and the amount of sulfate present after the fog evaporated was increased by 50%. Including the additional buffering in the model simulation did not affect fogwater nitrate concentrations and was found to slightly decrease ammonium concentrations. The magnitude of the buffering effect on aqueous sulfate production is sensitive to the amount of ozone present to oxidize S(IV) in these high pH fogs.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Fent, Karl, E-mail: karl.fent@fhnw.ch

Objective: Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. Methods: The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose–response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach.more » Results: The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC{sub 25} and EC{sub 50}. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Conclusion: Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Practice: Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Implications: Our evaluation provides an appropriate “proof of concept”, but whether it equally translates to in vivo effects should further be investigated. - Highlights: • Humans are exposed to pesticide mixtures such as pyrethroids and azole fungicides. • We assessed the antiandrogenicity of pyrethroids and azole fungizides. • Many azole fungicides showed significant antiandrogenic activity . • Many binary mixtures of antiandrogenic azole fungicides showed synergistic interactions. • Concentration addition of pesticides in mixtures should be considered.« less

Multiple regression analysis to assess the role of plankton on the distribution and speciation of mercury in water of a contaminated lagoon.

PubMed

Stoichev, T; Tessier, E; Amouroux, D; Almeida, C M; Basto, M C P; Vasconcelos, V M

2016-11-15

Spatial and seasonal variation of mercury species aqueous concentrations and distributions was carried out during six sampling campaigns at four locations within Laranjo Bay, the most mercury-contaminated area of the Aveiro Lagoon (Portugal). Inorganic mercury (IHg(II)) and methylmercury (MeHg) were determined in filter-retained (IHgPART, MeHgPART) and filtered (<0.45μm) fractions (IHg(II)DISS, MeHgDISS). The concentrations of IHgPART depended on site and on dilution with downstream particles. Similar processes were evidenced for MeHgPART, however, its concentrations increased for particles rich in phaeophytin (Pha). The concentrations of MeHgDISS, and especially those of IHg(II)DISS, increased with Pha concentrations in the water. Multiple regression models are able to depict MeHgPART, IHg(II)DISS and MeHgDISS concentrations with salinity and Pha concentrations exhibiting additive statistical effects and allowing separation of possible addition and removal processes. A link between phytoplankton/algae and consumers' grazing pressure in the contaminated area can be involved to increase concentrations of IHg(II)DISS and MeHgPART. These processes could lead to suspended particles enriched with MeHg and to the enhancement of IHg(II) and MeHg availability in surface waters and higher transfer to the food web. Copyright © 2016 Elsevier B.V. All rights reserved.

Kinetic modeling and exploratory numerical simulation of chloroplastic starch degradation

PubMed Central

2011-01-01

Background Higher plants and algae are able to fix atmospheric carbon dioxide through photosynthesis and store this fixed carbon in large quantities as starch, which can be hydrolyzed into sugars serving as feedstock for fermentation to biofuels and precursors. Rational engineering of carbon flow in plant cells requires a greater understanding of how starch breakdown fluxes respond to variations in enzyme concentrations, kinetic parameters, and metabolite concentrations. We have therefore developed and simulated a detailed kinetic ordinary differential equation model of the degradation pathways for starch synthesized in plants and green algae, which to our knowledge is the most complete such model reported to date. Results Simulation with 9 internal metabolites and 8 external metabolites, the concentrations of the latter fixed at reasonable biochemical values, leads to a single reference solution showing β-amylase activity to be the rate-limiting step in carbon flow from starch degradation. Additionally, the response coefficients for stromal glucose to the glucose transporter kcat and KM are substantial, whereas those for cytosolic glucose are not, consistent with a kinetic bottleneck due to transport. Response coefficient norms show stromal maltopentaose and cytosolic glucosylated arabinogalactan to be the most and least globally sensitive metabolites, respectively, and β-amylase kcat and KM for starch to be the kinetic parameters with the largest aggregate effect on metabolite concentrations as a whole. The latter kinetic parameters, together with those for glucose transport, have the greatest effect on stromal glucose, which is a precursor for biofuel synthetic pathways. Exploration of the steady-state solution space with respect to concentrations of 6 external metabolites and 8 dynamic metabolite concentrations show that stromal metabolism is strongly coupled to starch levels, and that transport between compartments serves to lower coupling between metabolic subsystems in different compartments. Conclusions We find that in the reference steady state, starch cleavage is the most significant determinant of carbon flux, with turnover of oligosaccharides playing a secondary role. Independence of stationary point with respect to initial dynamic variable values confirms a unique stationary point in the phase space of dynamically varying concentrations of the model network. Stromal maltooligosaccharide metabolism was highly coupled to the available starch concentration. From the most highly converged trajectories, distances between unique fixed points of phase spaces show that cytosolic maltose levels depend on the total concentrations of arabinogalactan and glucose present in the cytosol. In addition, cellular compartmentalization serves to dampen much, but not all, of the effects of one subnetwork on another, such that kinetic modeling of single compartments would likely capture most dynamics that are fast on the timescale of the transport reactions. PMID:21682905

Simulation of the fate of Boscalid and its transformation product 4-Chlorobenzoic acid in a vineyard-terraces catchment

NASA Astrophysics Data System (ADS)

Vollert, Dieter; Gassmann, Matthias; Olsson, Oliver; Kümmerer, Klaus

2017-04-01

In the viniculture fungicides are commonly applied foliar on the plant surface, resulting in high concentrations in runoff water. The fungicide Boscalid occurred frequently and in high concentrations in runoff water in the Loechernbach catchment, a 180 ha vineyard catchment in south-west Germany, during rainfall-runoff events in 2016. The catchment is characterized by a typical terraces structure and the connection of a dense road network. The washing off from drift-depositions on the streets is expected to be a major pathway for pesticides. The main objective of this study was the provision of a catchment model to simulate the transport and transformation processes of Boscalid. Based on this model, source areas of Boscalid residue pollution and its export pathways will be identified and provide urgently needed information for the development of water pollution control strategies. The distributed, process-based, reactive transport catchment model ZIN-AgriTra was used for the evaluation of the pesticide mobilization and the export processes. The hydrological model was successfully calibrated for a 6-month high-resolution time series of discharge data. Pesticide modelling was calibrated for single rainfall events after Boscalid application. Additionally, the transformation product 4-Chlorobenzoic acid has been simulated using literature substance parameters, in order to gain information about anticipated environmental concentrations. The pathways for the discharge of Boscalid were characterized and the streets were confirmed as major pathway for the pesticide discharge in the catchment. The main Boscalid loss occured during the first flush after a storm event containing concentrations up to 10 µg/l. The results show that storage on surfaces without sorption contributes significantly to the export of pesticides through the first flush. Therefore, the mobilization process affects a combination of both sorptive (e.g. at the soil) and non-sorptive (e.g. on the surface) storages at the roads. Furthermore, measurements and simulation results show that there are background pesticide concentrations, an order of magnitude lower than the first flush concentration, for the whole simulation period. Additionally, almost half of the applied Boscalid still remains as residue in the soil at the end of the simulated 6-month period, because of slow degradation rates of Boscalid. The transformation product 4-Chlorobenzoic acid was simulated to have concentrations in the range of 0.1 µg/l. The model assumes that subsurface flow is the major loss pathway for this substance. Concluding, the introduced catchment model is an applicable tool to simulate the individual processes of the Boscalid fate in the vineyard catchment. It was confirmed that roads receiving pesticide drift are the major loss areas of Boscalid in the Loechernbach catchment.

Estimating particle speciation concentrations using MISR retrieved aerosol properties in southern California

NASA Astrophysics Data System (ADS)

Meng, X.; Liu, Y.; Diner, D. J.; Garay, M. J.

2016-12-01

Ambient fine particle (PM2.5) has been positively associated with increased mortality and morbidity worldwide. Recent studies highlight the characteristics and differential toxicity of PM2.5 chemical components, which are important for identifying sources, developing targeted particulate matter (PM) control strategies, and protecting public health. Modelling with satellite retrieved data has been proved as the most cost-effective way to estimate ground PM2.5 levels; however, limited studies have predict PM2.5 chemical components with this method. In this study, the experimental MISR 4.4 km aerosol retrievals were used to predict ground-level particle sulfate, nitrite, organic carbon and element carbon concentrations in 16 counties of southern California. The PM2.5 chemical components concentrations were obtained from the National Chemical Speciation Network (CSN) and the Interagency Monitoring of Protected Visual Environments (IMPROVE) network. A generalized additive model (GAM) was developed based on 16-years data (2000-2015) by combining the MISR aerosol retrievals, meteorological variables and geographical indicators together. Model performance was assessed by model fitted R2 and root-mean-square error (RMSE) and 10-fold cross validation. Spatial patterns of sulfate, nitrate, OC and EC concentrations were also examined with 2-D prediction surfaces. This is the first attempt to develop high-resolution spatial models to predict PM2.5 chemical component concentrations with MISR retrieved aerosol properties, which will provide valuable population exposure estimates for future studies on the characteristics and differential toxicity of PM2.5 speciation.

Modelling daily PM2.5 concentrations at high spatio-temporal resolution across Switzerland.

PubMed

de Hoogh, Kees; Héritier, Harris; Stafoggia, Massimo; Künzli, Nino; Kloog, Itai

2018-02-01

Spatiotemporal resolved models were developed predicting daily fine particulate matter (PM 2.5 ) concentrations across Switzerland from 2003 to 2013. Relatively sparse PM 2.5 monitoring data was supplemented by imputing PM 2.5 concentrations at PM 10 sites, using PM 2.5 /PM 10 ratios at co-located sites. Daily PM 2.5 concentrations were first estimated at a 1 × 1km resolution across Switzerland, using Multiangle Implementation of Atmospheric Correction (MAIAC) spectral aerosol optical depth (AOD) data in combination with spatiotemporal predictor data in a four stage approach. Mixed effect models (1) were used to predict PM 2.5 in cells with AOD but without PM 2.5 measurements (2). A generalized additive mixed model with spatial smoothing was applied to generate grid cell predictions for those grid cells where AOD was missing (3). Finally, local PM 2.5 predictions were estimated at each monitoring site by regressing the residuals from the 1 × 1km estimate against local spatial and temporal variables using machine learning techniques (4) and adding them to the stage 3 global estimates. The global (1 km) and local (100 m) models explained on average 73% of the total,71% of the spatial and 75% of the temporal variation (all cross validated) globally and on average 89% (total) 95% (spatial) and 88% (temporal) of the variation locally in measured PM 2.5 concentrations. Copyright © 2017 Elsevier Ltd. All rights reserved.

[Research on Kalman interpolation prediction model based on micro-region PM2.5 concentration].

PubMed

Wang, Wei; Zheng, Bin; Chen, Binlin; An, Yaoming; Jiang, Xiaoming; Li, Zhangyong

2018-02-01

In recent years, the pollution problem of particulate matter, especially PM2.5, is becoming more and more serious, which has attracted many people's attention from all over the world. In this paper, a Kalman prediction model combined with cubic spline interpolation is proposed, which is applied to predict the concentration of PM2.5 in the micro-regional environment of campus, and to realize interpolation simulation diagram of concentration of PM2.5 and simulate the spatial distribution of PM2.5. The experiment data are based on the environmental information monitoring system which has been set up by our laboratory. And the predicted and actual values of PM2.5 concentration data have been checked by the way of Wilcoxon signed-rank test. We find that the value of bilateral progressive significance probability was 0.527, which is much greater than the significant level α = 0.05. The mean absolute error (MEA) of Kalman prediction model was 1.8 μg/m 3 , the average relative error (MER) was 6%, and the correlation coefficient R was 0.87. Thus, the Kalman prediction model has a better effect on the prediction of concentration of PM2.5 than those of the back propagation (BP) prediction and support vector machine (SVM) prediction. In addition, with the combination of Kalman prediction model and the spline interpolation method, the spatial distribution and local pollution characteristics of PM2.5 can be simulated.

Grain-Size Based Additivity Models for Scaling Multi-rate Uranyl Surface Complexation in Subsurface Sediments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Xiaoying; Liu, Chongxuan; Hu, Bill X.

This study statistically analyzed a grain-size based additivity model that has been proposed to scale reaction rates and parameters from laboratory to field. The additivity model assumed that reaction properties in a sediment including surface area, reactive site concentration, reaction rate, and extent can be predicted from field-scale grain size distribution by linearly adding reaction properties for individual grain size fractions. This study focused on the statistical analysis of the additivity model with respect to reaction rate constants using multi-rate uranyl (U(VI)) surface complexation reactions in a contaminated sediment as an example. Experimental data of rate-limited U(VI) desorption in amore » stirred flow-cell reactor were used to estimate the statistical properties of multi-rate parameters for individual grain size fractions. The statistical properties of the rate constants for the individual grain size fractions were then used to analyze the statistical properties of the additivity model to predict rate-limited U(VI) desorption in the composite sediment, and to evaluate the relative importance of individual grain size fractions to the overall U(VI) desorption. The result indicated that the additivity model provided a good prediction of the U(VI) desorption in the composite sediment. However, the rate constants were not directly scalable using the additivity model, and U(VI) desorption in individual grain size fractions have to be simulated in order to apply the additivity model. An approximate additivity model for directly scaling rate constants was subsequently proposed and evaluated. The result found that the approximate model provided a good prediction of the experimental results within statistical uncertainty. This study also found that a gravel size fraction (2-8mm), which is often ignored in modeling U(VI) sorption and desorption, is statistically significant to the U(VI) desorption in the sediment.« less

Modeling acute respiratory illness during the 2007 San Diego wildland fires using a coupled emissions-transport system and generalized additive modeling

PubMed Central

2013-01-01

Background A study of the impacts on respiratory health of the 2007 wildland fires in and around San Diego County, California is presented. This study helps to address the impact of fire emissions on human health by modeling the exposure potential of proximate populations to atmospheric particulate matter (PM) from vegetation fires. Currently, there is no standard methodology to model and forecast the potential respiratory health effects of PM plumes from wildland fires, and in part this is due to a lack of methodology for rigorously relating the two. The contribution in this research specifically targets that absence by modeling explicitly the emission, transmission, and distribution of PM following a wildland fire in both space and time. Methods Coupled empirical and deterministic models describing particulate matter (PM) emissions and atmospheric dispersion were linked to spatially explicit syndromic surveillance health data records collected through the San Diego Aberration Detection and Incident Characterization (SDADIC) system using a Generalized Additive Modeling (GAM) statistical approach. Two levels of geographic aggregation were modeled, a county-wide regional level and division of the county into six sub regions. Selected health syndromes within SDADIC from 16 emergency departments within San Diego County relevant for respiratory health were identified for inclusion in the model. Results The model captured the variability in emergency department visits due to several factors by including nine ancillary variables in addition to wildfire PM concentration. The model coefficients and nonlinear function plots indicate that at peak fire PM concentrations the odds of a person seeking emergency care is increased by approximately 50% compared to non-fire conditions (40% for the regional case, 70% for a geographically specific case). The sub-regional analyses show that demographic variables also influence respiratory health outcomes from smoke. Conclusions The model developed in this study allows a quantitative assessment and prediction of respiratory health outcomes as it relates to the location and timing of wildland fire emissions relevant for application to future wildfire scenarios. An important aspect of the resulting model is its generality thus allowing its ready use for geospatial assessments of respiratory health impacts under possible future wildfire conditions in the San Diego region. The coupled statistical and process-based modeling demonstrates an end-to-end methodology for generating reasonable estimates of wildland fire PM concentrations and health effects at resolutions compatible with syndromic surveillance data. PMID:24192051

Mathematical Modeling of Intestinal Iron Absorption Using Genetic Programming

PubMed Central

Colins, Andrea; Gerdtzen, Ziomara P.; Nuñez, Marco T.; Salgado, J. Cristian

2017-01-01

Iron is a trace metal, key for the development of living organisms. Its absorption process is complex and highly regulated at the transcriptional, translational and systemic levels. Recently, the internalization of the DMT1 transporter has been proposed as an additional regulatory mechanism at the intestinal level, associated to the mucosal block phenomenon. The short-term effect of iron exposure in apical uptake and initial absorption rates was studied in Caco-2 cells at different apical iron concentrations, using both an experimental approach and a mathematical modeling framework. This is the first report of short-term studies for this system. A non-linear behavior in the apical uptake dynamics was observed, which does not follow the classic saturation dynamics of traditional biochemical models. We propose a method for developing mathematical models for complex systems, based on a genetic programming algorithm. The algorithm is aimed at obtaining models with a high predictive capacity, and considers an additional parameter fitting stage and an additional Jackknife stage for estimating the generalization error. We developed a model for the iron uptake system with a higher predictive capacity than classic biochemical models. This was observed both with the apical uptake dataset used for generating the model and with an independent initial rates dataset used to test the predictive capacity of the model. The model obtained is a function of time and the initial apical iron concentration, with a linear component that captures the global tendency of the system, and a non-linear component that can be associated to the movement of DMT1 transporters. The model presented in this paper allows the detailed analysis, interpretation of experimental data, and identification of key relevant components for this complex biological process. This general method holds great potential for application to the elucidation of biological mechanisms and their key components in other complex systems. PMID:28072870

Simultaneous pre-concentration and separation on simple paper-based analytical device for protein analysis.

PubMed

Niu, Ji-Cheng; Zhou, Ting; Niu, Li-Li; Xie, Zhen-Sheng; Fang, Fang; Yang, Fu-Quan; Wu, Zhi-Yong

2018-02-01

In this work, fast isoelectric focusing (IEF) was successfully implemented on an open paper fluidic channel for simultaneous concentration and separation of proteins from complex matrix. With this simple device, IEF can be finished in 10 min with a resolution of 0.03 pH units and concentration factor of 10, as estimated by color model proteins by smartphone-based colorimetric detection. Fast detection of albumin from human serum and glycated hemoglobin (HBA1c) from blood cell was demonstrated. In addition, off-line identification of the model proteins from the IEF fractions with matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF-MS) was also shown. This PAD IEF is potentially useful either for point of care test (POCT) or biomarker analysis as a cost-effective sample pretreatment method.

Using integrating spheres with wavelength modulation spectroscopy: effect of pathlength distribution on 2nd harmonic signals

NASA Astrophysics Data System (ADS)

Hodgkinson, J.; Masiyano, D.; Tatam, R. P.

2013-02-01

We have studied the effect on 2nd harmonic wavelength modulation spectroscopy of the use of integrating spheres as multipass gas cells. The gas lineshape becomes distorted at high concentrations, as a consequence of the exponential pathlength distribution of the sphere, introducing nonlinearity beyond that expected from the Beer-Lambert law. We have modelled this numerically for methane absorption at 1.651 μm, with gas concentrations in the range of 0-2.5 %vol in air. The results of this model compare well with experimental measurements. The nonlinearity for the 2 fWMS measurements is larger than that for direct scan measurements; if this additional effect were not accounted for, the resulting error would be approximately 20 % of the reading at a concentration of 2.5 %vol methane.

Direct measurement of concentration distribution within the boundary layer of an ion-exchange membrane.

PubMed

Choi, Jae-Hwan; Park, Jin-Soo; Moon, Seung-Hyeon

2002-07-15

In this study the concentration distributions within the diffusion boundary layer were obtained by directly measuring the potential drops while the currents (under- and overlimiting) passed through the Neosepta CMX cation-exchange membrane (Tokuyama Corp., Japan). Potential drops according to the distance from the membrane surface on the depleted side were measured using a microelectrode to obtain the concentration profile. From the concentration profiles obtained, it was observed that the diffusion boundary layers existed in the range of 300-350 microm, which reasonably coincide with the theoretical diffusion boundary layer thickness calculated from the limiting current density. Although there were some deviations between the concentrations determined from the Nernst model and those from experiments, it was confirmed that the Nernst model effectively depicts the transport phenomena in the ion-exchange membrane system. In addition it was found that the salt concentration at the membrane surface increased when the currents applied exceeded the limiting current. It is thought that the concentration polarization formed in the diffusion boundary layer at currents near or lower than the limiting current was disturbed by a turbulent convection when the current was greater than the limiting current. As a consequence, the concentration at the membrane surface increased to a sufficient level for generation of the overlimiting current.

Lubricant additive concentrate containing isomerized jojoba oil

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arndt, G.

1987-05-12

This patent describes a crankcase motor oil additive concentrate intended to be added to a conventional crankcase motor oil to improve its ability to lubricate and protect the engine. The additive concentrate comprises the following components: A petroleum base stock of lubricating quality and viscosity. The base stock comprises from about 13.5 to 90 weight percent of the additive concentrate; a detergent-inhibitor package. The package is present at from about 7 to about 40 weight percent of the concentrate; a supplemental antiwear additive selected from the salts of dialkyl dithiophosporic acids. The additive is present at a level of frommore » about 1 to about 10 weight percent of the concentrate; and a supplemental antiwear additive selected from the class of sulfurized olefins. The additive is present at a level of from about 1 to about 10 weight percent of the concentrate.« less

Alternative Sodium Recovery Technology—High Hydroxide Leaching: FY10 Status Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahoney, Lenna A.; Neiner, Doinita; Peterson, Reid A.

2011-02-04

Boehmite leaching tests were carried out at NaOH concentrations of 10 M and 12 M, temperatures of 85°C and 60°C, and a range of initial aluminate concentrations. These data, and data obtained during earlier 100°C tests using 1 M and 5 M NaOH, were used to establish the dependence of the boehmite dissolution rate on hydroxide concentration, temperature, and initial aluminate concentration. A semi-empirical kinetic model for boehmite leaching was fitted to the data and used to calculate the NaOH additions required for leaching at different hydroxide concentrations. The optimal NaOH concentration for boehmite leaching at 85°C was estimated, basedmore » on minimizing the amount of Na that had to be added in NaOH to produce a given boehmite conversion.« less

Experimental and CFD modelling for thermal comfort and CO2 concentration in office building

NASA Astrophysics Data System (ADS)

Kabrein, H.; Hariri, A.; Leman, A. M.; Yusof, M. Z. M.; Afandi, A.

2017-09-01

Computational fluid dynamic CFD was used for simulating air flow, indoor air distribution and contamination concentration. Gases pollution and thermal discomfort affected occupational health and productivity of work place. The main objectives of this study are to investigate the impact of air change rate in CO2 concentration and to estimate the profile of CO2 concentration in the offices building. The thermal comfort and gases contamination are investigated by numerical analysis CFD which was validated by experiment. Thus the air temperature, air velocity and CO2 concentration were measured at several points in the chamber with four occupants. Comparing between experimental and numerical results showed good agreement. In addition, the CO2 concentration around human recorded high, compared to the other area. Moreover, the thermal comfort in this study is within the ASHRAE standard 55-2004.

Total internal reflection-based planar waveguide solar concentrator with symmetric air prisms as couplers.

PubMed

Xie, Peng; Lin, Huichuan; Liu, Yong; Li, Baojun

2014-10-20

We present a waveguide coupling approach for planar waveguide solar concentrator. In this approach, total internal reflection (TIR)-based symmetric air prisms are used as couplers to increase the coupler reflectivity and to maximize the optical efficiency. The proposed concentrator consists of a line focusing cylindrical lens array over a planar waveguide. The TIR-based couplers are located at the focal line of each lens to couple the focused sunlight into the waveguide. The optical system was modeled and simulated with a commercial ray tracing software (Zemax). Results show that the system used with optimized TIR-based couplers can achieve 70% optical efficiency at 50 × geometrical concentration ratio, resulting in a flux concentration ratio of 35 without additional secondary concentrator. An acceptance angle of ± 7.5° is achieved in the x-z plane due to the use of cylindrical lens array as the primary concentrator.

Optimization of applied voltages for on-chip concentration of DNA using nanoslit

NASA Astrophysics Data System (ADS)

Azuma, Naoki; Itoh, Shintaro; Fukuzawa, Kenji; Zhang, Hedong

2017-12-01

On-chip sample concentration is an effective pretreatment to improve the detection sensitivity of lab-on-a-chip devices for biochemical analysis. In a previous study, we successfully achieved DNA sample concentration using a nanoslit fabricated in the microchannel of a device designed for DNA size separation. The nanoslit was a channel with a depth smaller than the diameter of a random coil-shaped DNA molecule. The concentration was achieved using the entropy trap at the boundary between the microchannel and the nanoslit. DNA molecules migrating toward the nanoslit owing to electrophoresis were trapped in front of the nanoslit and the concentration was enhanced over time. In this study, we successfully maximize the molecular concentration by optimizing the applied voltage for electrophoresis and verifying the effect of temperature. In addition, we propose a model formula that predicts the molecular concentration, the validity of which is confirmed through comparison with experimental results.

The simulations of sulfuric acid concentration and new particle formation in an urban atmosphere in China

NASA Astrophysics Data System (ADS)

Wang, Z. B.; Hu, M.; Mogensen, D.; Yue, D. L.; Zheng, J.; Zhang, R. Y.; Liu, Y.; Yuan, B.; Li, X.; Shao, M.; Zhou, L.; Wu, Z. J.; Wiedensohler, A.; Boy, M.

2013-11-01

Simulations of sulfuric acid concentration and new particle formation are performed by using the zero-dimensional version of the model MALTE (Model to predict new Aerosol formation in the Lower TropospherE) and measurements from the Campaign of Air Quality Research in Beijing and Surrounding areas (CAREBeijing) in 2008. Chemical reactions from the Master Chemical Mechanism version 3.2 (MCM v3.2) are used in the model. High correlation (slope = 0.72, R = 0.74) between the modelled and observed sulfuric acid concentrations is found during daytime (06:00-18:00). The aerosol dynamics are simulated by the University of Helsinki Multicomponent Aerosol (UHMA) model including several nucleation mechanisms. The results indicate that the model is able to predict the on- and offset of new particle formation in an urban atmosphere in China. In addition, the number concentrations of newly formed particles in kinetic-type nucleation including homogenous homomolecular (J=K[H2SO4]2) and homogenous heteromolecular nucleation involving organic vapours (J=Khet[H2SO4][Org]) are in satisfactory agreement with the observations. However, the specific organic compounds that possibly participate in the nucleation process should be investigated in further studies. For the particle growth, only a small fraction of the oxidized total organics condense onto the particles in polluted environments. Meanwhile, the OH and O3 oxidation mechanism contribute 5.5% and 94.5% to the volume concentration of small particles, indicating the particle growth is more controlled by the precursor gases and their oxidation by O3.

Insights from zebrafish and mouse models on the activity and safety of ar-turmerone as a potential drug candidate for the treatment of epilepsy.

PubMed

Orellana-Paucar, Adriana Monserrath; Afrikanova, Tatiana; Thomas, Joice; Aibuldinov, Yelaman K; Dehaen, Wim; de Witte, Peter A M; Esguerra, Camila V

2013-01-01

In a previous study, we uncovered the anticonvulsant properties of turmeric oil and its sesquiterpenoids (ar-turmerone, α-, β-turmerone and α-atlantone) in both zebrafish and mouse models of chemically-induced seizures using pentylenetetrazole (PTZ). In this follow-up study, we aimed at evaluating the anticonvulsant activity of ar-turmerone further. A more in-depth anticonvulsant evaluation of ar-turmerone was therefore carried out in the i.v. PTZ and 6-Hz mouse models. The potential toxic effects of ar-turmerone were evaluated using the beam walking test to assess mouse motor function and balance. In addition, determination of the concentration-time profile of ar-turmerone was carried out for a more extended evaluation of its bioavailability in the mouse brain. Ar-turmerone displayed anticonvulsant properties in both acute seizure models in mice and modulated the expression patterns of two seizure-related genes (c-fos and brain-derived neurotrophic factor [bdnf]) in zebrafish. Importantly, no effects on motor function and balance were observed in mice after treatment with ar-turmerone even after administering a dose 500-fold higher than the effective dose in the 6-Hz model. In addition, quantification of its concentration in mouse brains revealed rapid absorption after i.p. administration, capacity to cross the BBB and long-term brain residence. Hence, our results provide additional information on the anticonvulsant properties of ar-turmerone and support further evaluation towards elucidating its mechanism of action, bioavailability, toxicity and potential clinical application.

Insights from Zebrafish and Mouse Models on the Activity and Safety of Ar-Turmerone as a Potential Drug Candidate for the Treatment of Epilepsy

PubMed Central

Orellana-Paucar, Adriana Monserrath; Afrikanova, Tatiana; Thomas, Joice; Aibuldinov, Yelaman K.; Dehaen, Wim; de Witte, Peter A. M.; Esguerra, Camila V.

2013-01-01

In a previous study, we uncovered the anticonvulsant properties of turmeric oil and its sesquiterpenoids (ar-turmerone, α-, β-turmerone and α-atlantone) in both zebrafish and mouse models of chemically-induced seizures using pentylenetetrazole (PTZ). In this follow-up study, we aimed at evaluating the anticonvulsant activity of ar-turmerone further. A more in-depth anticonvulsant evaluation of ar-turmerone was therefore carried out in the i.v. PTZ and 6-Hz mouse models. The potential toxic effects of ar-turmerone were evaluated using the beam walking test to assess mouse motor function and balance. In addition, determination of the concentration-time profile of ar-turmerone was carried out for a more extended evaluation of its bioavailability in the mouse brain. Ar-turmerone displayed anticonvulsant properties in both acute seizure models in mice and modulated the expression patterns of two seizure-related genes (c-fos and brain-derived neurotrophic factor [bdnf]) in zebrafish. Importantly, no effects on motor function and balance were observed in mice after treatment with ar-turmerone even after administering a dose 500-fold higher than the effective dose in the 6-Hz model. In addition, quantification of its concentration in mouse brains revealed rapid absorption after i.p. administration, capacity to cross the BBB and long-term brain residence. Hence, our results provide additional information on the anticonvulsant properties of ar-turmerone and support further evaluation towards elucidating its mechanism of action, bioavailability, toxicity and potential clinical application. PMID:24349101

The Effect of Infrarenal Aortic Balloon Occlusion on Weaning from Supraceliac Aortic Balloon Occlusion in a Porcine Model (Sus scrofa) of Hemorrhagic Shock

DTIC Science & Technology

2017-06-15

all animals , and continued for six hours. Half of the animals were randomly assigned to Zone-3 REBOA for an additional 45 minutes following Zone-1...concentration or resuscitation requirements.Conclusion: In an animal model of hemorrhagic shock and Zone-1 REBOA, subsequent Zone-3 aortic occlusion did not add

Multimodel inference to quantify the relative importance of abiotic factors in the population dynamics of marine zooplankton

NASA Astrophysics Data System (ADS)

Everaert, Gert; Deschutter, Yana; De Troch, Marleen; Janssen, Colin R.; De Schamphelaere, Karel

2018-05-01

The effect of multiple stressors on marine ecosystems remains poorly understood and most of the knowledge available is related to phytoplankton. To partly address this knowledge gap, we tested if combining multimodel inference with generalized additive modelling could quantify the relative contribution of environmental variables on the population dynamics of a zooplankton species in the Belgian part of the North Sea. Hence, we have quantified the relative contribution of oceanographic variables (e.g. water temperature, salinity, nutrient concentrations, and chlorophyll a concentrations) and anthropogenic chemicals (i.e. polychlorinated biphenyls) to the density of Acartia clausi. We found that models with water temperature and chlorophyll a concentration explained ca. 73% of the population density of the marine copepod. Multimodel inference in combination with regression-based models are a generic way to disentangle and quantify multiple stressor-induced changes in marine ecosystems. Future-oriented simulations of copepod densities suggested increased copepod densities under predicted environmental changes.

Parameterization of bulk condensation in numerical cloud models

NASA Technical Reports Server (NTRS)

Kogan, Yefim L.; Martin, William J.

1994-01-01

The accuracy of the moist saturation adjustment scheme has been evaluated using a three-dimensional explicit microphysical cloud model. It was found that the error in saturation adjustment depends strongly on the Cloud Condensation Nucleii (CCN) concentration in the ambient atmosphere. The scheme provides rather accurate results in the case where a sufficiently large number of CCN (on the order of several hundred per cubic centimeter) is available. However, under conditions typical of marine stratocumulus cloud layers with low CCN concentration, the error in the amounts of condensed water vapor and released latent heat may be as large as 40%-50%. A revision of the saturation adjustment scheme is devised that employs the CCN concentration, dynamical supersaturation, and cloud water content as additional variables in the calculation of the condensation rate. The revised condensation model reduced the error in maximum updraft and cloud water content in the climatically significant case of marine stratocumulus cloud layers by an order of magnitude.

Global dust model intercomparison in AeroCom phase I

NASA Astrophysics Data System (ADS)

Huneeus, N.; Schulz, M.; Balkanski, Y.; Griesfeller, J.; Prospero, J.; Kinne, S.; Bauer, S.; Boucher, O.; Chin, M.; Dentener, F.; Diehl, T.; Easter, R.; Fillmore, D.; Ghan, S.; Ginoux, P.; Grini, A.; Horowitz, L.; Koch, D.; Krol, M. C.; Landing, W.; Liu, X.; Mahowald, N.; Miller, R.; Morcrette, J.-J.; Myhre, G.; Penner, J.; Perlwitz, J.; Stier, P.; Takemura, T.; Zender, C. S.

2011-08-01

This study presents the results of a broad intercomparison of a total of 15 global aerosol models within the AeroCom project. Each model is compared to observations related to desert dust aerosols, their direct radiative effect, and their impact on the biogeochemical cycle, i.e., aerosol optical depth (AOD) and dust deposition. Additional comparisons to Angström exponent (AE), coarse mode AOD and dust surface concentrations are included to extend the assessment of model performance and to identify common biases present in models. These data comprise a benchmark dataset that is proposed for model inspection and future dust model development. There are large differences among the global models that simulate the dust cycle and its impact on climate. In general, models simulate the climatology of vertically integrated parameters (AOD and AE) within a factor of two whereas the total deposition and surface concentration are reproduced within a factor of 10. In addition, smaller mean normalized bias and root mean square errors are obtained for the climatology of AOD and AE than for total deposition and surface concentration. Characteristics of the datasets used and their uncertainties may influence these differences. Large uncertainties still exist with respect to the deposition fluxes in the southern oceans. Further measurements and model studies are necessary to assess the general model performance to reproduce dust deposition in ocean regions sensible to iron contributions. Models overestimate the wet deposition in regions dominated by dry deposition. They generally simulate more realistic surface concentration at stations downwind of the main sources than at remote ones. Most models simulate the gradient in AOD and AE between the different dusty regions. However the seasonality and magnitude of both variables is better simulated at African stations than Middle East ones. The models simulate the offshore transport of West Africa throughout the year but they overestimate the AOD and they transport too fine particles. The models also reproduce the dust transport across the Atlantic in the summer in terms of both AOD and AE but not so well in winter-spring nor the southward displacement of the dust cloud that is responsible of the dust transport into South America. Based on the dependency of AOD on aerosol burden and size distribution we use model bias with respect to AOD and AE to infer the bias of the dust emissions in Africa and the Middle East. According to this analysis we suggest that a range of possible emissions for North Africa is 400 to 2200 Tg yr-1 and in the Middle East 26 to 526 Tg yr-1.

Enamel Carious Lesion Development in Response to Sucrose and Fluoride Concentrations and to Time of Biofilm Formation: An Artificial-Mouth Study

PubMed Central

Arthur, Rodrigo Alex; Kohara, Eduardo Kazuo; Waeiss, Robert Aaron; Eckert, George J.; Zero, Domenick; Ando, Masatoshi

2015-01-01

The aim of this study was to evaluate both sucrose and fluoride concentrations and time of biofilm formation on enamel carious lesions induced by an in vitro artificial-mouth caries model. For Study 1, biofilms formed by streptococci and lactobacilli were grown on the surface of human enamel slabs and exposed to artificial saliva containing 0.50 or 0.75 ppmF (22.5 h/d) and broth containing 3 or 5% sucrose (30 min; 3x/d) over 5 d. In Study 2, biofilms were grown in the presence of 0.75 ppmF and 3% sucrose over 3 and 9 days. Counts of viable cells on biofilms, lesion depth (LD), and the integrated mineral loss (IML) on enamel specimens were assessed at the end of the tested conditions. Counts of total viable cells and L. casei were affected by sucrose and fluoride concentrations as well as by time of biofilm formation. Enamel carious lesions were shallower and IML was lower in the presence of 0.75 ppmF than in the presence of 0.50 ppmF (P < 0.005). No significant effect of sucrose concentrations was found with respect to LD and IML (P > 0.25). Additionally, deeper lesions and higher IML were found after 9 d of biofilm formation (P < 0.005). Distinct sucrose concentrations did not affect enamel carious lesion development. The severity of enamel demineralization was reduced by the presence of the higher fluoride concentration. Additionally, an increase in the time of biofilm formation produced greater demineralization. Our results also suggest that the present model is suitable for studying aspects related to caries lesion development. PMID:25664342

Basal glycogenolysis in mouse skeletal muscle: in vitro model predicts in vivo fluxes

NASA Technical Reports Server (NTRS)

Lambeth, Melissa J.; Kushmerick, Martin J.; Marcinek, David J.; Conley, Kevin E.

2002-01-01

A previously published mammalian kinetic model of skeletal muscle glycogenolysis, consisting of literature in vitro parameters, was modified by substituting mouse specific Vmax values. The model demonstrates that glycogen breakdown to lactate is under ATPase control. Our criteria to test whether in vitro parameters could reproduce in vivo dynamics was the ability of the model to fit phosphocreatine (PCr) and inorganic phosphate (Pi) dynamic NMR data from ischemic basal mouse hindlimbs and predict biochemically-assayed lactate concentrations. Fitting was accomplished by optimizing four parameters--the ATPase rate coefficient, fraction of activated glycogen phosphorylase, and the equilibrium constants of creatine kinase and adenylate kinase (due to the absence of pH in the model). The optimized parameter values were physiologically reasonable, the resultant model fit the [PCr] and [Pi] timecourses well, and the model predicted the final measured lactate concentration. This result demonstrates that additional features of in vivo enzyme binding are not necessary for quantitative description of glycogenolytic dynamics.

A physiologically based model for tramadol pharmacokinetics in horses.

PubMed

Abbiati, Roberto Andrea; Cagnardi, Petra; Ravasio, Giuliano; Villa, Roberto; Manca, Davide

2017-09-21

This work proposes an application of a minimal complexity physiologically based pharmacokinetic model to predict tramadol concentration vs time profiles in horses. Tramadol is an opioid analgesic also used for veterinary treatments. Researchers and medical doctors can profit from the application of mathematical models as supporting tools to optimize the pharmacological treatment of animal species. The proposed model is based on physiology but adopts the minimal compartmental architecture necessary to describe the experimental data. The model features a system of ordinary differential equations, where most of the model parameters are either assigned or individualized for a given horse, using literature data and correlations. Conversely, residual parameters, whose value is unknown, are regressed exploiting experimental data. The model proved capable of simulating pharmacokinetic profiles with accuracy. In addition, it provides further insights on un-observable tramadol data, as for instance tramadol concentration in the liver or hepatic metabolism and renal excretion extent. Copyright © 2017 Elsevier Ltd. All rights reserved.

Exploring the relationship between cortical GABA concentrations, auditory gamma-band responses and development in ASD: Evidence for an altered maturational trajectory in ASD.

PubMed

Port, Russell G; Gaetz, William; Bloy, Luke; Wang, Dah-Jyuu; Blaskey, Lisa; Kuschner, Emily S; Levy, Susan E; Brodkin, Edward S; Roberts, Timothy P L

2017-04-01

Autism spectrum disorder (ASD) is hypothesized to arise from imbalances between excitatory and inhibitory neurotransmission (E/I imbalance). Studies have demonstrated E/I imbalance in individuals with ASD and also corresponding rodent models. One neural process thought to be reliant on E/I balance is gamma-band activity (Gamma), with support arising from observed correlations between motor, as well as visual, Gamma and underlying GABA concentrations in healthy adults. Additionally, decreased Gamma has been observed in ASD individuals and relevant animal models, though the direct relationship between Gamma and GABA concentrations in ASD remains unexplored. This study combined magnetoencephalography (MEG) and edited magnetic resonance spectroscopy (MRS) in 27 typically developing individuals (TD) and 30 individuals with ASD. Auditory cortex localized phase-locked Gamma was compared to resting Superior Temporal Gyrus relative cortical GABA concentrations for both children/adolescents and adults. Children/adolescents with ASD exhibited significantly decreased GABA+/Creatine (Cr) levels, though typical Gamma. Additionally, these children/adolescents lacked the typical maturation of GABA+/Cr concentrations and gamma-band coherence. Furthermore, children/adolescents with ASD additionally failed to exhibit the typical GABA+/Cr to gamma-band coherence association. This altered coupling during childhood/adolescence may result in Gamma decreases observed in the adults with ASD. Therefore, individuals with ASD exhibit improper local neuronal circuitry maturation during a childhood/adolescence critical period, when GABA is involved in configuring of such circuit functioning. Provocatively a novel line of treatment is suggested (with a critical time window); by increasing neural GABA levels in children/adolescents with ASD, proper local circuitry maturation may be restored resulting in typical Gamma in adulthood. Autism Res 2017, 10: 593-607. © 2016 International Society for Autism Research, Wiley Periodicals, Inc. © 2016 International Society for Autism Research, Wiley Periodicals, Inc.

A predictive estimation method for carbon dioxide transport by data-driven modeling with a physically-based data model

NASA Astrophysics Data System (ADS)

Jeong, Jina; Park, Eungyu; Han, Weon Shik; Kim, Kue-Young; Jun, Seong-Chun; Choung, Sungwook; Yun, Seong-Taek; Oh, Junho; Kim, Hyun-Jun

2017-11-01

In this study, a data-driven method for predicting CO2 leaks and associated concentrations from geological CO2 sequestration is developed. Several candidate models are compared based on their reproducibility and predictive capability for CO2 concentration measurements from the Environment Impact Evaluation Test (EIT) site in Korea. Based on the data mining results, a one-dimensional solution of the advective-dispersive equation for steady flow (i.e., Ogata-Banks solution) is found to be most representative for the test data, and this model is adopted as the data model for the developed method. In the validation step, the method is applied to estimate future CO2 concentrations with the reference estimation by the Ogata-Banks solution, where a part of earlier data is used as the training dataset. From the analysis, it is found that the ensemble mean of multiple estimations based on the developed method shows high prediction accuracy relative to the reference estimation. In addition, the majority of the data to be predicted are included in the proposed quantile interval, which suggests adequate representation of the uncertainty by the developed method. Therefore, the incorporation of a reasonable physically-based data model enhances the prediction capability of the data-driven model. The proposed method is not confined to estimations of CO2 concentration and may be applied to various real-time monitoring data from subsurface sites to develop automated control, management or decision-making systems.

Rain water transport and storage in a model sandy soil with hydrogel particle additives.

PubMed

Wei, Y; Durian, D J

2014-10-01

We study rain water infiltration and drainage in a dry model sandy soil with superabsorbent hydrogel particle additives by measuring the mass of retained water for non-ponding rainfall using a self-built 3D laboratory set-up. In the pure model sandy soil, the retained water curve measurements indicate that instead of a stable horizontal wetting front that grows downward uniformly, a narrow fingered flow forms under the top layer of water-saturated soil. This rain water channelization phenomenon not only further reduces the available rain water in the plant root zone, but also affects the efficiency of soil additives, such as superabsorbent hydrogel particles. Our studies show that the shape of the retained water curve for a soil packing with hydrogel particle additives strongly depends on the location and the concentration of the hydrogel particles in the model sandy soil. By carefully choosing the particle size and distribution methods, we may use the swollen hydrogel particles to modify the soil pore structure, to clog or extend the water channels in sandy soils, or to build water reservoirs in the plant root zone.

Generalized concentration addition mixtures model predicts glucocorticoid receptor activation by environmental full and partial agonist mixtures

EPA Science Inventory

This abstract will be submitted for the consideration of either a poster or platform presentation at the 2018 Annual Carolinas Society of Environmental Toxicology and Chemistry held in Research Triangle Park, NC April 25-27th.

Point source sulphur dioxide peaks and hospital presentations for asthma.

PubMed

Donoghue, A M; Thomas, M

1999-04-01

To examine the effect on hospital presentations for asthma of brief exposures to sulphur dioxide (SO2) (within the range 0-8700 micrograms/m3) emanating from two point sources in a remote rural city of 25,000 people. A time series analysis of SO2 concentrations and hospital presentations for asthma was undertaken at Mount Isa where SO2 is released into the atmosphere by a copper smelter and a lead smelter. The study examined 5 minute block mean SO2 concentrations and daily hospital presentations for asthma, wheeze, or shortness of breath. Generalised linear models and generalised additive models based on a Poisson distribution were applied. There was no evidence of any positive relation between peak SO2 concentrations and hospital presentations or admissions for asthma, wheeze, or shortness of breath. Brief exposures to high concentrations of SO2 emanating from point sources at Mount Isa do not cause sufficiently serious symptoms in asthmatic people to require presentation to hospital.

Water-quality data and Escherichia coli predictions for selected karst catchments of the upper Duck River watershed in central Tennessee, 2007–10

USGS Publications Warehouse

Murphy, Jennifer C.; Farmer, James; Layton, Alice

2016-06-13

The U.S. Geological Survey, in cooperation with the Tennessee Duck River Development Agency, monitored water quality at several locations in the upper Duck River watershed between October 2007 and September 2010. Discrete water samples collected at 24 sites in the watershed were analyzed for water quality, and Escherichia coli (E. coli) and enterococci concentrations. Additional analyses, including the determination of anthropogenic-organic compounds, bacterial concentration of resuspended sediment, and bacterial-source tracking, were performed at a subset of sites. Continuous monitoring of streamflow, turbidity, and specific conductance was conducted at seven sites; a subset of sites also was monitored for water temperature and dissolved oxygen concentration. Multiple-regression models were developed to predict instantaneous E. coli concentrations and loads at sites with continuous monitoring. This data collection effort, along with the E. coli models and predictions, support analyses of the relations among land use, bacteria source and transport, and basin hydrology in the upper Duck River watershed.

Estimating labile particulate iron concentrations in coastal waters from remote sensing data

NASA Astrophysics Data System (ADS)

McGaraghan, Anna R.; Kudela, Raphael M.

2012-02-01

Owing to the difficulties inherent in measuring trace metals and the importance of iron as a limiting nutrient for biological systems, the ability to monitor particulate iron concentration remotely is desirable. This study examines the relationship between labile particulate iron, described here as weak acid leachable particulate iron or total dissolvable iron, and easily obtained bio-optical measurements. We develop a bio-optical proxy that can be used to estimate large-scale patterns of labile iron concentrations in surface waters, and we extend this by including other environmental variables in a multiple linear regression statistical model. By utilizing a ratio of optical backscatter and fluorescence obtained by satellite, we identify patterns in iron concentrations confirmed by traditional shipboard sampling. This basic relationship is improved with the addition of other environmental parameters in the statistical linear regression model. The optical proxy detects known temporal and spatial trends in average surface iron concentrations in Monterey Bay. The proxy is robust in that similar performance was obtained using two independent particulate iron data sets, but it exhibits weaker correlations than the full statistical model. This proxy will be a valuable tool for oceanographers seeking to monitor iron concentrations in coastal regions and allows for better understanding of the variability of labile particulate iron in surface waters to complement direct measurement of leachable particulate or total dissolvable iron.

A simple physiologically based pharmacokinetic model evaluating the effect of anti-nicotine antibodies on nicotine disposition in the brains of rats and humans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saylor, Kyle, E-mail: saylor@vt.edu; Zhang, Chenmi

Physiologically based pharmacokinetic (PBPK) modeling was applied to investigate the effects of anti-nicotine antibodies on nicotine disposition in the brains of rats and humans. Successful construction of both rat and human models was achieved by fitting model outputs to published nicotine concentration time course data in the blood and in the brain. Key parameters presumed to have the most effect on the ability of these antibodies to prevent nicotine from entering the brain were selected for investigation using the human model. These parameters, which included antibody affinity for nicotine, antibody cross-reactivity with cotinine, and antibody concentration, were broken down intomore » different, clinically-derived in silico treatment levels and fed into the human PBPK model. Model predictions suggested that all three parameters, in addition to smoking status, have a sizable impact on anti-nicotine antibodies' ability to prevent nicotine from entering the brain and that the antibodies elicited by current human vaccines do not have sufficient binding characteristics to reduce brain nicotine concentrations. If the antibody binding characteristics achieved in animal studies can similarly be achieved in human studies, however, nicotine vaccine efficacy in terms of brain nicotine concentration reduction is predicted to meet threshold values for alleviating nicotine dependence. - Highlights: • Modelling of nicotine disposition in the presence of anti-nicotine antibodies • Key vaccine efficacy factors are evaluated in silico in rats and in humans. • Model predicts insufficient antibody binding in past human nicotine vaccines. • Improving immunogenicity and antibody specificity may lead to vaccine success.« less

Partial exposure of frog heart to high-potassium solution: an easily reproducible model mimicking ST segment changes.

PubMed

Kon, Nobuaki; Abe, Nozomu; Miyazaki, Masahiro; Mushiake, Hajime; Kazama, Itsuro

2018-04-18

By simply inducing burn injuries on the bullfrog heart, we previously reported a simple model of abnormal ST segment changes observed in human ischemic heart disease. In the present study, instead of inducing burn injuries, we partially exposed the surface of the frog heart to high-potassium (K + ) solution to create a concentration gradient of the extracellular K + within the myocardium. Dual recordings of ECG and the cardiac action potential demonstrated significant elevation of the ST segment and the resting membrane potential, indicating its usefulness as a simple model of heart injury. Additionally, from our results, Na + /K + -ATPase activity was thought to be primarily responsible for generating the K + concentration gradient and inducing the ST segment changes in ECG.

Validation of two dilution models to predict chloramine-T concentrations in aquaculture facility effluent

USGS Publications Warehouse

Gaikowski, M.P.; Larson, W.J.; Steuer, J.J.; Gingerich, W.H.

2004-01-01

Accurate estimates of drug concentrations in hatchery effluent are critical to assess the environmental risk of hatchery drug discharge resulting from disease treatment. This study validated two dilution simple n models to estimate chloramine-T environmental introduction concentrations by comparing measured and predicted chloramine-T concentrations using the US Geological Survey's Upper Midwest Environmental Sciences Center aquaculture facility effluent as an example. The hydraulic characteristics of our treated raceway and effluent and the accuracy of our water flow rate measurements were confirmed with the marker dye rhodamine WT. We also used the rhodamine WT data to develop dilution models that would (1) estimate the chloramine-T concentration at a given time and location in the effluent system and (2) estimate the average chloramine-T concentration at a given location over the entire discharge period. To test our models, we predicted the chloramine-T concentration at two sample points based on effluent flow and the maintenance of chloramine-T at 20 mg/l for 60 min in the same raceway used with rhodamine WT. The effluent sample points selected (sample points A and B) represented 47 and 100% of the total effluent flow, respectively. Sample point B is-analogous to the discharge of a hatchery that does not have a detention lagoon, i.e. The sample site was downstream of the last dilution water addition following treatment. We then applied four chloramine-T flow-through treatments at 20mg/l for 60 min and measured the chloramine-T concentration in water samples collected every 15 min for about 180 min from the treated raceway and sample points A and B during and after application. The predicted chloramine-T concentration at each sampling interval was similar to the measured chloramine-T concentration at sample points A and B and was generally bounded by the measured 90% confidence intervals. The predicted aver,age chloramine-T concentrations at sample points A or B (2.8 and 1.3 mg/l, respectively) were not significantly different (P > 0.05) from the average measured chloramine-T concentrations (2.7 and 1.3 mg/l, respectively). The close agreement between our predicted and measured chloramine-T concentrations indicate either of the dilution models could be used to adequately predict the chloramine-T environmental introduction concentration in Upper Midwest Environmental Sciences Center effluent. (C) 2003 Elsevier B.V. All rights reserved.

Implementing marine organic aerosols into the GEOS-Chem model

DOE PAGES

Gantt, B.; Johnson, M. S.; Crippa, M.; ...

2015-03-17

Marine-sourced organic aerosols (MOAs) have been shown to play an important role in tropospheric chemistry by impacting surface mass, cloud condensation nuclei, and ice nuclei concentrations over remote marine and coastal regions. In this work, an online marine primary organic aerosol emission parameterization, designed to be used for both global and regional models, was implemented into the GEOS-Chem (Global Earth Observing System Chemistry) model. The implemented emission scheme improved the large underprediction of organic aerosol concentrations in clean marine regions (normalized mean bias decreases from -79% when using the default settings to -12% when marine organic aerosols are added). Modelmore » predictions were also in good agreement (correlation coefficient of 0.62 and normalized mean bias of -36%) with hourly surface concentrations of MOAs observed during the summertime at an inland site near Paris, France. Our study shows that MOAs have weaker coastal-to-inland concentration gradients than sea-salt aerosols, leading to several inland European cities having >10% of their surface submicron organic aerosol mass concentration with a marine source. The addition of MOA tracers to GEOS-Chem enabled us to identify the regions with large contributions of freshly emitted or aged aerosol having distinct physicochemical properties, potentially indicating optimal locations for future field studies.« less

Trends in pesticide concentrations in streams of the western United States, 1993-2005

USGS Publications Warehouse

Johnson, H.M.; Domagalski, Joseph L.; Saleh, D.K.

2011-01-01

Trends in pesticide concentrations for 15 streams in California, Oregon, Washington, and Idaho were determined for the organophosphate insecticides chlorpyrifos and diazinon and the herbicides atrazine, s-ethyl diproplythiocarbamate (EPTC), metolachlor, simazine, and trifluralin. A parametric regression model was used to account for flow, seasonality, and antecedent hydrologic conditions and thereby estimate trends in pesticide concentrations in streams arising from changes in use amount and application method in their associated catchments. Decreasing trends most often were observed for diazinon, and reflect the shift to alternative pesticides by farmers, commercial applicators, and homeowners because of use restrictions and product cancelation. Consistent trends were observed for several herbicides, including upward trends in simazine at urban-influenced sites from 2000 to 2005, and downward trends in atrazine and EPTC at agricultural sites from the mid-1990s to 2005. The model provided additional information about pesticide occurrence and transport in the modeled streams. Two examples are presented and briefly discussed: (1) timing of peak concentrations for individual compounds varied greatly across this geographic gradient because of different application periods and the effects of local rain patterns, irrigation, and soil drainage and (2) reconstructions of continuous diazinon concentrations at sites in California are used to evaluate compliance with total maximum daily load targets.

Nondeterministic self-assembly of two tile types on a lattice.

PubMed

Tesoro, S; Ahnert, S E

2016-04-01

Self-assembly is ubiquitous in nature, particularly in biology, where it underlies the formation of protein quaternary structure and protein aggregation. Quaternary structure assembles deterministically and performs a wide range of important functions in the cell, whereas protein aggregation is the hallmark of a number of diseases and represents a nondeterministic self-assembly process. Here we build on previous work on a lattice model of deterministic self-assembly to investigate nondeterministic self-assembly of single lattice tiles and mixtures of two tiles at varying relative concentrations. Despite limiting the simplicity of the model to two interface types, which results in 13 topologically distinct single tiles and 106 topologically distinct sets of two tiles, we observe a wide variety of concentration-dependent behaviors. Several two-tile sets display critical behaviors in the form of a sharp transition from bound to unbound structures as the relative concentration of one tile to another increases. Other sets exhibit gradual monotonic changes in structural density, or nonmonotonic changes, while again others show no concentration dependence at all. We catalog this extensive range of behaviors and present a model that provides a reasonably good estimate of the critical concentrations for a subset of the critical transitions. In addition, we show that the structures resulting from these tile sets are fractal, with one of two different fractal dimensions.

An investigation on the effects of air on electron energy in atmospheric pressure helium plasma jets

NASA Astrophysics Data System (ADS)

Liu, Yadi; Tan, Zhenyu; Chen, Xinxian; Li, Xiaotong; Zhang, Huimin; Pan, Jie; Wang, Xiaolong

2018-03-01

In this work, the effects of air on electron energy in the atmospheric pressure helium plasma jet produced by a needle-plane discharge system have been investigated by means of the numerical simulation based on a two-dimensional fluid model, and the air concentration dependences of the reactive species densities have also been calculated. In addition, the synergistic effects of the applied voltage and air concentration on electron energy have been explored. The present work gives the following significant results. For a fixed applied voltage, the averaged electron energy is basically a constant at air concentrations below about 0.5%, but it evidently decreases above the concentration of 0.5%. Furthermore, the averaged densities of four main reactive species O, O(1D), O2(1Δg), and N2(A3Σu+) increase with the increasing air concentration, but the increase becomes slow at air concentrations above 0.5%. The air concentration dependences of the averaged electron energy under different voltage amplitudes are similar, and for a given air concentration, the averaged electron energy increases with the increase in the voltage amplitude. For the four reactive species, the effects of the air concentration on their averaged densities are similar for a given voltage amplitude. In addition, the averaged densities of the four reactive species increase with increasing voltage amplitude for a fixed air concentration. The present work suggests that a combination of high voltage amplitude and the characteristic air concentration, 0.5% in the present discharge system, allows an expected electron energy and also generates abundant reactive species.

Inhibition of bacterial oxidation of ferrous iron by lead nitrate in sulfate-rich systems

USGS Publications Warehouse

Wang, Hongmei; Gong, Linfeng; Cravotta,, Charles A.; Yang, Xiaofen; Tuovinen, Olli H.; Dong, Hailiang; Fu, Xiang

2013-01-01

Inhibition of bacterial oxidation of ferrous iron (Fe(II)) by Pb(NO3)2 was investigated with a mixed culture of Acidithiobacillus ferrooxidans. The culture was incubated at 30 °C in ferrous-sulfate medium amended with 0–24.2 mM Pb(II) added as Pb(NO3)2. Anglesite (PbSO4) precipitated immediately upon Pb addition and was the only solid phase detected in the abiotic controls. Both anglesite and jarosite (KFe3(SO4)2(OH)6) were detected in inoculated cultures. Precipitation of anglesite maintained dissolved Pb concentrations at 16.9–17.6 μM regardless of the concentrations of Pb(NO3)2 added. Fe(II) oxidation was suppressed by 24.2 mM Pb(NO3)2 addition even when anglesite was removed before inoculation. Experiments with 0–48 mM KNO3 demonstrated that bacterial Fe(II) oxidation decreased as nitrate concentration increased. Therefore, inhibition of Fe(II) oxidation at 24.2 mM Pb(NO3)2 addition resulted from nitrate toxicity instead of Pb addition. Geochemical modeling that considered the initial precipitation of anglesite to equilibrium followed by progressive oxidation of Fe(II) and the precipitation of jarosite and an amorphous iron hydroxide phase, without allowing plumbojarosite to precipitate were consistent with the experimental time-series data on Fe(II) oxidation under biotic conditions. Anglesite precipitation in mine tailings and other sulfate-rich systems maintains dissolved Pb concentrations below the toxicity threshold of A. ferrooxidans.

Examination of the uncertainty in contaminant fate and transport modeling: a case study in the Venice Lagoon.

PubMed

Sommerfreund, J; Arhonditsis, G B; Diamond, M L; Frignani, M; Capodaglio, G; Gerino, M; Bellucci, L; Giuliani, S; Mugnai, C

2010-03-01

A Monte Carlo analysis is used to quantify environmental parametric uncertainty in a multi-segment, multi-chemical model of the Venice Lagoon. Scientific knowledge, expert judgment and observational data are used to formulate prior probability distributions that characterize the uncertainty pertaining to 43 environmental system parameters. The propagation of this uncertainty through the model is then assessed by a comparative analysis of the moments (central tendency, dispersion) of the model output distributions. We also apply principal component analysis in combination with correlation analysis to identify the most influential parameters, thereby gaining mechanistic insights into the ecosystem functioning. We found that modeled concentrations of Cu, Pb, OCDD/F and PCB-180 varied by up to an order of magnitude, exhibiting both contaminant- and site-specific variability. These distributions generally overlapped with the measured concentration ranges. We also found that the uncertainty of the contaminant concentrations in the Venice Lagoon was characterized by two modes of spatial variability, mainly driven by the local hydrodynamic regime, which separate the northern and central parts of the lagoon and the more isolated southern basin. While spatial contaminant gradients in the lagoon were primarily shaped by hydrology, our analysis also shows that the interplay amongst the in-place historical pollution in the central lagoon, the local suspended sediment concentrations and the sediment burial rates exerts significant control on the variability of the contaminant concentrations. We conclude that the probabilistic analysis presented herein is valuable for quantifying uncertainty and probing its cause in over-parameterized models, while some of our results can be used to dictate where additional data collection efforts should focus on and the directions that future model refinement should follow. (c) 2009 Elsevier Inc. All rights reserved.

Solvent-shared pairs of densely charged ions induce intense but short-range supra-additive slowdown of water rotation.

PubMed

Vila Verde, Ana; Santer, Mark; Lipowsky, Reinhard

2016-01-21

The question "Can ions exert supra-additive effects on water dynamics?" has had several opposing answers from both simulation and experiment. We address this ongoing controversy by investigating water reorientation in aqueous solutions of two salts with large (magnesium sulfate) and small (cesium chloride) effects on water dynamics using molecular dynamics simulations and classical, polarizable models. The salt models are reparameterized to reproduce properties of both dilute and concentrated solutions. We demonstrate that water rotation in concentrated MgSO4 solutions is unexpectedly slow, in agreement with experiment, and that the slowdown is supra-additive: the observed slowdown is larger than that predicted by assuming that the resultant of the extra forces induced by the ions on the rotating water molecules tilts the free energy landscape associated with water rotation. Supra-additive slow down is very intense but short-range, and is strongly ion-specific: in contrast to the long-range picture initially proposed based on experiment, we find that intense supra-additivity is limited to water molecules directly bridging two ions in solvent-shared ion pair configuration; in contrast to a non-ion-specific origin to supra-additive effects proposed from simulations, we find that the magnitude of supra-additive slowdown strongly depends on the identity of the cations and anions. Supra-additive slowdown of water dynamics requires long-lived solvent-shared ion pairs; long-lived ion pairs should be typical for salts of multivalent ions. We discuss the origin of the apparent disagreement between the various studies on this topic and show that the short-range cooperative slowdown scenario proposed here resolves the existing controversy.

Panel Flutter Emulation Using a Few Concentrated Forces

NASA Astrophysics Data System (ADS)

Dhital, Kailash; Han, Jae-Hung

2018-04-01

The objective of this paper is to study the feasibility of panel flutter emulation using a few concentrated forces. The concentrated forces are considered to be equivalent to aerodynamic forces. The equivalence is carried out using surface spline method and principle of virtual work. The structural modeling of the plate is based on the classical plate theory and the aerodynamic modeling is based on the piston theory. The present approach differs from the linear panel flutter analysis in scheming the modal aerodynamics forces with unchanged structural properties. The solutions for the flutter problem are obtained numerically using the standard eigenvalue procedure. A few concentrated forces were considered with an optimization effort to decide their optimal locations. The optimization process is based on minimizing the error between the flutter bounds from emulated and linear flutter analysis method. The emulated flutter results for the square plate of four different boundary conditions using six concentrated forces are obtained with minimal error to the reference value. The results demonstrated the workability and viability of using concentrated forces in emulating real panel flutter. In addition, the paper includes the parametric studies of linear panel flutter whose proper literatures are not available.

Interfacial activity in alkaline flooding enhanced oil recovery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan, M.K.

1981-01-01

The ionization of long-chained organic acids in the crude oil to form soaps was shown to be primarily responsible for the lowering of oil-water interfacial tension at alkaline pH. These active acids can be concentrated by silica gel chromatography into a minor polar fraction. An equilibrium chemical model was proposed based on 2 competing reactions: the ionization of acids to form active anions, and the formation of undissociated soap between acid anions and sodium ions. It correlates the interfacial activity with the interfacial concentration of active acid anions which is expressed in terms of the concentrations of the chemical speciesmore » in the system. The model successfully predicts the observed oil-alkaline solution interfacial phenomenon, including its dependence on pH, alkali and salt concentrations, type of acid present and type of soap formed. Flooding at different alkali concentrations to activate different acid species present in the crude was shown to give better recovery than flooding at a single high alkali concentration. Treating the crude oil with a dilute solution of mineral acids liberates additional free active acids and yields better interfacial activity during subsequent alkali contact.« less

Toxicity interactions between manganese (Mn) and lead (Pb) or cadmium (Cd) in a model organism the nematode C. elegans.

PubMed

Lu, Cailing; Svoboda, Kurt R; Lenz, Kade A; Pattison, Claire; Ma, Hongbo

2018-06-01

Manganese (Mn) is considered as an emerging metal contaminant in the environment. However, its potential interactions with companying toxic metals and the associated mixture effects are largely unknown. Here, we investigated the toxicity interactions between Mn and two commonly seen co-occurring toxic metals, Pb and Cd, in a model organism the nematode Caenorhabditis elegans. The acute lethal toxicity of mixtures of Mn+Pb and Mn+Cd were first assessed using a toxic unit model. Multiple toxicity endpoints including reproduction, lifespan, stress response, and neurotoxicity were then examined to evaluate the mixture effects at sublethal concentrations. Stress response was assessed using a daf-16::GFP transgenic strain that expresses GFP under the control of DAF-16 promotor. Neurotoxicity was assessed using a dat-1::GFP transgenic strain that expresses GFP in dopaminergic neurons. The mixture of Mn+Pb induced a more-than-additive (synergistic) lethal toxicity in the worm whereas the mixture of Mn+Cd induced a less-than-additive (antagonistic) toxicity. Mixture effects on sublethal toxicity showed more complex patterns and were dependent on the toxicity endpoints as well as the modes of toxic action of the metals. The mixture of Mn+Pb induced additive effects on both reproduction and lifespan, whereas the mixture of Mn+Cd induced additive effects on lifespan but not reproduction. Both mixtures seemed to induce additive effects on stress response and neurotoxicity, although a quantitative assessment was not possible due to the single concentrations used in mixture tests. Our findings demonstrate the complexity of metal interactions and the associated mixture effects. Assessment of metal mixture toxicity should take into consideration the unique property of individual metals, their potential toxicity mechanisms, and the toxicity endpoints examined.

Bi-phasic trends in mercury concentrations in blood of Wisconsin common loons during 1992–2010

USGS Publications Warehouse

Meyer, Michael W.; Rasmussen, Paul W.; Watras, Carl J.; Fevold, Brick M.; Kenow, Kevin P.

2011-01-01

Wisconsin Department of Natural Resources (WDNR) assessed the ecological risk of mercury (Hg) in aquatic systems by monitoring common loon (Gavia immer) population dynamics and blood Hg concentrations. We report temporal trends in blood Hg concentrations based on 334 samples collected from adults recaptured in subsequent years (resampled 2-9 times) and from 421 blood samples of chicks collected at lakes resampled 2-8 times 1992-2010.. Temporal trends were identified with generalized additive mixed effects models (GAMMs) and mixed effects models to account for the potential lack of independence among observations from the same loon or same lake. Trend analyses indicated that Hg concentrations in the blood of Wisconsin loons declined over the period 1992-2000, and increased during 2002-2010, but not to the level observed in the early 1990s. The best fitting linear mixed effects model included separate trends for the two time periods. The estimated trend in Hg concentration among the adult loon population during 1992-2000 was -2.6% per year and the estimated trend during 2002-2010 was +1.8% per year; chick blood Hg concentrations decreased by -6.5% per year during 1992-2000, but increased 1.8% per year during 2002-2010. This bi-phasic pattern is similar to trends observed for concentrations of methylmercury (meHg) and SO4 in lake water of a well studied seepage lake (Little Rock Lake, Vilas County) within our study area. A cause-effect relationship between these independent trends is hypothesized.

Detection of greenhouse-gas-induced climatic change. Progress report, 1 December 1991--30 June 1994

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wigley, T.M.L.; Jones, P.D.

1994-07-01

In addition to changes due to variations in greenhouse gas concentrations, the global climate system exhibits a high degree of internally-generated and externally-forced natural variability. To detect the enhanced greenhouse effect, its signal must be isolated from the ``noise`` of this natural climatic variability. A high quality, spatially extensive data base is required to define the noise and its spatial characteristics. To facilitate this, available land and marine data bases will be updated and expanded. The data will be analyzed to determine the potential effects on climate of greenhouse gas concentration changes and other factors. Analyses will be guided bymore » a variety of models, from simple energy balance climate models to ocean General Circulation Models. Appendices A--G contain the following seven papers: (A) Recent global warmth moderated by the effects of the Mount Pinatubo eruption; (B) Recent warming in global temperature series; (C) Correlation methods in fingerprint detection studies; (D) Balancing the carbon budget. Implications for projections of future carbon dioxide concentration changes; (E) A simple model for estimating methane concentration and lifetime variations; (F) Implications for climate and sea level of revised IPCC emissions scenarios; and (G) Sulfate aerosol and climatic change.« less

Concentric agonist-antagonist robots for minimally invasive surgeries

NASA Astrophysics Data System (ADS)

Oliver-Butler, Kaitlin; Epps, Zane H.; Rucker, Daniel Caleb

2017-03-01

We present a novel continuum robot design concept, Concentric Agonist-Antagonist Robots (CAAR), that uses push-pull, agonist-antagonist action of a pair of concentric tubes. The CAAR tubes are designed to have noncentral, offset neutral axes, and they are fixed together at their distal ends. Axial base translations then induce bending in the device. A CAAR segment can be created by selectively cutting asymmetric notches into the profile of two stock tubes, which relocates the neutral bending plane away from the center of the inner lumen. Like conventional concentric-tube robots (CTRs) based on counter-rotating precurved tubes, a CAAR can be made at very small scales and contain a large, open lumen. In contrast with CTRs, the CAAR concept has no elastic stability issues, offers a larger range of motion, and has lower overall stiffness. Furthermore, by varying the position of the neutral axes along the length of each tube, arbitrary, variable curvature actuation modes can be achieved. Precurving the tubes can additionally increase the workspace of a single segment. A single two-tube assembly can be used to create 3 degree-of-freedom (DOF) robot segments, and multiple segments can be deployed concentrically. Both additive manufacturing and traditional machining of stock tubes can create and customize the geometry and performance of the CAAR. In this paper, we explore the CAAR concept, provide kinematic and static models, and experimentally evaluate the model with a both a straight and a precurved CAAR. We conclude with a discussion of the significance and our plans for future work.

Development, testing, and certification of the Northrup, Inc., ML series concentrating solar collector model NSC-01-0732

NASA Technical Reports Server (NTRS)

Parker, J. C.

1979-01-01

A summary is presented of the additional development work on the existing ML Series concentrating solar collector for use with solar heating and cooling systems. The report discusses the intended use of the final report, describes the development hardware, lists deliverable end items, deals with problems encountered during fabrication and testing, and includes certification statements of performance. This report shows that the products developed are marketable and suitable for public use.

Aging of nickel added to soils as predicted by soil pH and time.

PubMed

Ma, Yibing; Lombi, Enzo; McLaughlin, Mike J; Oliver, Ian W; Nolan, Annette L; Oorts, Koen; Smolders, Erik

2013-08-01

Although aging processes are important in risk assessment for metals in soils, the aging of Ni added to soils has not been studied in detail. In this study, after addition of water soluble Ni to soils, the changes over time in isotopic exchangeability, total concentrations and free Ni(2+) activity in soil pore water, were investigated in 16 European soils incubated outdoors for 18 months. The results showed that after Ni addition, concentrations of Ni in soil pore water and isotopic exchangeability of Ni in soils initially decreased rapidly. This phase was followed by further decreases in the parameters measured but these occurred at slower rates. Increasing soil pH increased the rate and extent of aging reactions. Semi-mechanistic models, based on Ni precipitation/nucleation on soil surfaces and micropore diffusion, were developed and calibrated. The initial fast processes, which were attributed to precipitation/nucleation, occurred over a short time (e.g. 1h), afterwards the slow processes were most likely controlled by micropore diffusion processes. The models were validated by comparing predicted and measured Ni aging in three additional, widely differing soils aged outdoors for periods up to 15 months in different conditions. These models could be used to scale ecotoxicological data generated in short-term studies to longer aging times. Copyright © 2013 Elsevier Ltd. All rights reserved.

A visible light photocatalyst: effects of vanadium substitution on ETS-10.

PubMed

Marie Shough, Anne; Lobo, Raul F; Doren, Douglas J

2007-10-07

Hybrid density functional theory/molecular mechanics (DFT/MM) methods have been used to investigate the effects of vanadium substitution in ETS-10. Models have been developed to contain varying concentrations of V(IV) and V(V) within the O-M-O (M = Ti, V) chain. Most of the V-substituted models have a localized mid-gap state. The occupation of this localized state depends upon the dopant oxidation state, leading to the addition of multiple low energy transitions. A linear correlation has been identified between band gap energies estimated using ground state orbital energies and those calculated using the more accurate and computationally demanding time-dependent DFT (TDDFT) method for a variety of transition metal substituted models of ETS-10. Consistent with experimental data for V substitution, our models predict a decrease in the optical band gap with increasing [V], due to a lowering of the delocalized d-orbital states at the bottom of the conduction band with increasing V d-orbital character. This effect is more pronounced in the case of V(V) substitution than V(IV). Excitation energies for the V-doped models, calculated with TDDFT methods correlate well with experimental data, allowing for the assignment of specific optical transitions to experimental UV-Vis spectra. The electronic structure of V-substituted ETS-10 at high V concentration demonstrates band gap energies within the visible range of the spectrum. Additionally, at high [V] the band gap energy and presence of low energy electron traps can be controlled by the relative concentration of V(IV) and V(V) along the O-M-O chain, establishing V-substituted ETS-10 as a promising visible light photocatalyst.

Sample distribution in peak mode isotachophoresis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rubin, Shimon; Schwartz, Ortal; Bercovici, Moran, E-mail: mberco@technion.ac.il

We present an analytical study of peak mode isotachophoresis (ITP), and provide closed form solutions for sample distribution and electric field, as well as for leading-, trailing-, and counter-ion concentration profiles. Importantly, the solution we present is valid not only for the case of fully ionized species, but also for systems of weak electrolytes which better represent real buffer systems and for multivalent analytes such as proteins and DNA. The model reveals two major scales which govern the electric field and buffer distributions, and an additional length scale governing analyte distribution. Using well-controlled experiments, and numerical simulations, we verify andmore » validate the model and highlight its key merits as well as its limitations. We demonstrate the use of the model for determining the peak concentration of focused sample based on known buffer and analyte properties, and show it differs significantly from commonly used approximations based on the interface width alone. We further apply our model for studying reactions between multiple species having different effective mobilities yet co-focused at a single ITP interface. We find a closed form expression for an effective-on rate which depends on reactants distributions, and derive the conditions for optimizing such reactions. Interestingly, the model reveals that maximum reaction rate is not necessarily obtained when the concentration profiles of the reacting species perfectly overlap. In addition to the exact solutions, we derive throughout several closed form engineering approximations which are based on elementary functions and are simple to implement, yet maintain the interplay between the important scales. Both the exact and approximate solutions provide insight into sample focusing and can be used to design and optimize ITP-based assays.« less

Modelling Nitrogen Oxides in Los Angeles Using a Hybrid Dispersion/Land Use Regression Model

NASA Astrophysics Data System (ADS)

Wilton, Darren C.

The goal of this dissertation is to develop models capable of predicting long term annual average NOx concentrations in urban areas. Predictions from simple meteorological dispersion models and seasonal proxies for NO2 oxidation were included as covariates in a land use regression (LUR) model for NOx in Los Angeles, CA. The NO x measurements were obtained from a comprehensive measurement campaign that is part of the Multi-Ethnic Study of Atherosclerosis Air Pollution Study (MESA Air). Simple land use regression models were initially developed using a suite of GIS-derived land use variables developed from various buffer sizes (R²=0.15). Caline3, a simple steady-state Gaussian line source model, was initially incorporated into the land-use regression framework. The addition of this spatio-temporally varying Caline3 covariate improved the simple LUR model predictions. The extent of improvement was much more pronounced for models based solely on the summer measurements (simple LUR: R²=0.45; Caline3/LUR: R²=0.70), than it was for models based on all seasons (R²=0.20). We then used a Lagrangian dispersion model to convert static land use covariates for population density, commercial/industrial area into spatially and temporally varying covariates. The inclusion of these covariates resulted in significant improvement in model prediction (R²=0.57). In addition to the dispersion model covariates described above, a two-week average value of daily peak-hour ozone was included as a surrogate of the oxidation of NO2 during the different sampling periods. This additional covariate further improved overall model performance for all models. The best model by 10-fold cross validation (R²=0.73) contained the Caline3 prediction, a static covariate for length of A3 roads within 50 meters, the Calpuff-adjusted covariates derived from both population density and industrial/commercial land area, and the ozone covariate. This model was tested against annual average NOx concentrations from an independent data set from the EPA's Air Quality System (AQS) and MESA Air fixed site monitors, and performed very well (R²=0.82).

Concentration, flux, and trend estimates with uncertainty for nutrients, chloride, and total suspended solids in tributaries of Lake Champlain, 1990–2014

USGS Publications Warehouse

Medalie, Laura

2016-12-20

The U.S. Geological Survey, in cooperation with the New England Interstate Water Pollution Control Commission and the Vermont Department of Environmental Conservation, estimated daily and 9-month concentrations and fluxes of total and dissolved phosphorus, total nitrogen, chloride, and total suspended solids from 1990 (or first available date) through 2014 for 18 tributaries of Lake Champlain. Estimates of concentration and flux, provided separately in Medalie (2016), were made by using the Weighted Regressions on Time, Discharge, and Season (WRTDS) regression model and update previously published WRTDS model results with recent data. Assessment of progress towards meeting phosphorus-reduction goals outlined in the Lake Champlain management plan relies on annual estimates of phosphorus flux. The percent change in annual concentration and flux is provided for two time periods. The R package EGRETci was used to estimate the uncertainty of the trend estimate. Differences in model specification and function between this study and previous studies that used WRTDS to estimate concentration and flux using data from Lake Champlain tributaries are described. Winter data were too sparse and nonrepresentative to use for estimates of concentration and flux but were sufficient for estimating the percentage of total annual flux over the period of record. Median winter-to-annual fractions ranged between 21 percent for total suspended solids and 27 percent for dissolved phosphorus. The winter contribution was largest for all constituents from the Mettawee River and smallest from the Ausable River. For the full record (1991 through 2014 for total and dissolved phosphorus and chloride and 1993 through 2014 for nitrogen and total suspended solids), 6 tributaries had decreasing trends in concentrations of total phosphorus, and 12 had increasing trends; concentrations of dissolved phosphorus decreased in 6 and increased in 8 tributaries; fluxes of total phosphorus decreased in 5 and increased in 10 tributaries; and fluxes of dissolved phosphorus decreased in 4 and increased in 10 tributaries (where the number of increasing and decreasing trends does not add up to 18, the remainder of tributaries had no trends). Concentrations and fluxes of nitrogen decreased in 10 and increased in 4 tributaries and of chloride decreased in 2 and increased in 15 tributaries. Concentrations of total suspended solids decreased in 4 and increased in 8 tributaries, and fluxes of total suspended solids decreased in 3 and increased in 11 tributaries. Although time intervals for the percent changes from this report are not completely synchronous with those from previous studies, the numbers of and specific tributaries with overall negative percent changes in concentration and flux are similar. Concentration estimates of total phosphorus in the Winooski River were used to trace whether changes in trends between a previous study and the current study were due generally to differences in model specifications or differences from 4 years of additional data. The Winooski River analysis illustrates several things: that keeping all model specifications equal, concentration estimates increased from 2010 to 2014; the effects of a smoothing algorithm used in the current study that was not available previously; that narrowing model half-window widths increased year-to-year variations; and that the change from an annual to a 9-month basis by omitting winter estimates changed a few individual points but not the overall shape of the flow-normalized curve. Similar tests for other tributaries showed that the primary effect of differences in model specifications between the previous and current studies was perhaps to increase scatter over time but that changes in trends generally were the result of 4 years of additional data rather than artifacts of model differences.

Compartmental transport model of microbicide delivery by an intravaginal ring

PubMed Central

Geonnotti, Anthony R.; Katz, David F.

2010-01-01

Topical antimicrobials, or microbicides, are being developed to prevent HIV transmission through local, mucosal delivery of antiviral compounds. While hydrogel vehicles deliver the majority of current microbicide products, intravaginal rings (IVRs) are an alternative microbicide modality in preclinical development. IVRs provide a long-term dosing alternative to hydrogel use, and might provide improved user adherence. IVR efficacy requires sustained delivery of antiviral compounds to the entire vaginal compartment. A two-dimensional, compartmental vaginal drug transport model was created to evaluate the delivery of drugs from an intravaginal ring. The model utilized MRI-derived ring geometry and location, experimentally defined ring fluxes and vaginal fluid velocities, and biophysically relevant transport theory. Model outputs indicated the presence of potentially inhibitory concentrations of antiviral compounds along the entire vaginal canal within 24 hours following IVR insertion. Distributions of inhibitory concentrations of antiviral compounds were substantially influenced by vaginal fluid flow and production, while showing little change due to changes in diffusion coefficients or ring fluxes. Additionally, model results were predictive of in vivo concentrations obtained in clinical trials. Overall, this analysis initiates a mechanistic computational framework, heretofore missing, to understand and evaluate the potential of IVRs for effective delivery of antiviral compounds. PMID:20222027

The changing trend in nitrate concentrations in major aquifers due to historical nitrate loading from agricultural land across England and Wales from 1925 to 2150.

PubMed

Wang, L; Stuart, M E; Lewis, M A; Ward, R S; Skirvin, D; Naden, P S; Collins, A L; Ascott, M J

2016-01-15

Nitrate is necessary for agricultural productivity, but can cause considerable problems if released into aquatic systems. Agricultural land is the major source of nitrates in UK groundwater. Due to the long time-lag in the groundwater system, it could take decades for leached nitrate from the soil to discharge into freshwaters. However, this nitrate time-lag has rarely been considered in environmental water management. Against this background, this paper presents an approach to modelling groundwater nitrate at the national scale, to simulate the impacts of historical nitrate loading from agricultural land on the evolution of groundwater nitrate concentrations. An additional process-based component was constructed for the saturated zone of significant aquifers in England and Wales. This uses a simple flow model which requires modelled recharge values, together with published aquifer properties and thickness data. A spatially distributed and temporally variable nitrate input function was also introduced. The sensitivity of parameters was analysed using Monte Carlo simulations. The model was calibrated using national nitrate monitoring data. Time series of annual average nitrate concentrations along with annual spatially distributed nitrate concentration maps from 1925 to 2150 were generated for 28 selected aquifer zones. The results show that 16 aquifer zones have an increasing trend in nitrate concentration, while average nitrate concentrations in the remaining 12 are declining. The results are also indicative of the trend in the flux of groundwater nitrate entering rivers through baseflow. The model thus enables the magnitude and timescale of groundwater nitrate response to be factored into source apportionment tools and to be taken into account alongside current planning of land-management options for reducing nitrate losses. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Gas hydrate concentration and characteristics within Hydrate Ridge inferred from multicomponent seismic reflection data

NASA Astrophysics Data System (ADS)

Kumar, Dhananjay; Sen, Mrinal K.; Bangs, Nathan L.

2007-12-01

A seismic experiment composed of streamer and ocean bottom seismometer (OBS) surveys was conducted in the summer of 2002 at southern Hydrate Ridge, offshore Oregon, to map the gas hydrate distribution within the hydrate stability zone. Gas hydrate concentrations within the reservoir can be estimated with P wave velocity (Vp); however, we can further constrain gas hydrate concentrations using S wave velocity (Vs), and use Vs through its relationship to Vp (Vp/Vs) to reveal additional details such as gas hydrate form within the matrix (i.e., hydrate cements the grains, becomes part of the matrix frame or floats in pore space). Both Vp and Vs can be derived simultaneously by inverting multicomponent seismic data. In this study, we use OBS data to estimate seismic velocities where both gas hydrate and free gas are present in the shallow sediments. Once Vp and Vs are estimated, they are simultaneously matched with modeled velocities to estimate the gas hydrate concentration. We model Vp using an equation based on a modification of Wood's equation that incorporates an appropriate rock physics model and Vs using an empirical relation. The gas hydrate concentration is estimated to be up to 7% of the rock volume, or 12% of the pore space. However, Vp and Vs do not always fit the model simultaneously. Vp can vary substantially more than Vs. Thus we conclude that a model, in which higher concentrations of hydrate do not affect shear stiffness, is more appropriate. Results suggest gas hydrates form within the pore space of the sediments and become part of the rock framework in our survey area.

Mechanistic analysis of multi-omics datasets to generate kinetic parameters for constraint-based metabolic models.

PubMed

Cotten, Cameron; Reed, Jennifer L

2013-01-30

Constraint-based modeling uses mass balances, flux capacity, and reaction directionality constraints to predict fluxes through metabolism. Although transcriptional regulation and thermodynamic constraints have been integrated into constraint-based modeling, kinetic rate laws have not been extensively used. In this study, an in vivo kinetic parameter estimation problem was formulated and solved using multi-omic data sets for Escherichia coli. To narrow the confidence intervals for kinetic parameters, a series of kinetic model simplifications were made, resulting in fewer kinetic parameters than the full kinetic model. These new parameter values are able to account for flux and concentration data from 20 different experimental conditions used in our training dataset. Concentration estimates from the simplified kinetic model were within one standard deviation for 92.7% of the 790 experimental measurements in the training set. Gibbs free energy changes of reaction were calculated to identify reactions that were often operating close to or far from equilibrium. In addition, enzymes whose activities were positively or negatively influenced by metabolite concentrations were also identified. The kinetic model was then used to calculate the maximum and minimum possible flux values for individual reactions from independent metabolite and enzyme concentration data that were not used to estimate parameter values. Incorporating these kinetically-derived flux limits into the constraint-based metabolic model improved predictions for uptake and secretion rates and intracellular fluxes in constraint-based models of central metabolism. This study has produced a method for in vivo kinetic parameter estimation and identified strategies and outcomes of kinetic model simplification. We also have illustrated how kinetic constraints can be used to improve constraint-based model predictions for intracellular fluxes and biomass yield and identify potential metabolic limitations through the integrated analysis of multi-omics datasets.

Mechanistic analysis of multi-omics datasets to generate kinetic parameters for constraint-based metabolic models

PubMed Central

2013-01-01

Background Constraint-based modeling uses mass balances, flux capacity, and reaction directionality constraints to predict fluxes through metabolism. Although transcriptional regulation and thermodynamic constraints have been integrated into constraint-based modeling, kinetic rate laws have not been extensively used. Results In this study, an in vivo kinetic parameter estimation problem was formulated and solved using multi-omic data sets for Escherichia coli. To narrow the confidence intervals for kinetic parameters, a series of kinetic model simplifications were made, resulting in fewer kinetic parameters than the full kinetic model. These new parameter values are able to account for flux and concentration data from 20 different experimental conditions used in our training dataset. Concentration estimates from the simplified kinetic model were within one standard deviation for 92.7% of the 790 experimental measurements in the training set. Gibbs free energy changes of reaction were calculated to identify reactions that were often operating close to or far from equilibrium. In addition, enzymes whose activities were positively or negatively influenced by metabolite concentrations were also identified. The kinetic model was then used to calculate the maximum and minimum possible flux values for individual reactions from independent metabolite and enzyme concentration data that were not used to estimate parameter values. Incorporating these kinetically-derived flux limits into the constraint-based metabolic model improved predictions for uptake and secretion rates and intracellular fluxes in constraint-based models of central metabolism. Conclusions This study has produced a method for in vivo kinetic parameter estimation and identified strategies and outcomes of kinetic model simplification. We also have illustrated how kinetic constraints can be used to improve constraint-based model predictions for intracellular fluxes and biomass yield and identify potential metabolic limitations through the integrated analysis of multi-omics datasets. PMID:23360254

Cochlear pharmacokinetics with local inner ear drug delivery using a three-dimensional finite-element computer model.

PubMed

Plontke, Stefan K; Siedow, Norbert; Wegener, Raimund; Zenner, Hans-Peter; Salt, Alec N

2007-01-01

Cochlear fluid pharmacokinetics can be better represented by three-dimensional (3D) finite-element simulations of drug dispersal. Local drug deliveries to the round window membrane are increasingly being used to treat inner ear disorders. Crucial to the development of safe therapies is knowledge of drug distribution in the inner ear with different delivery methods. Computer simulations allow application protocols and drug delivery systems to be evaluated, and may permit animal studies to be extrapolated to the larger cochlea of the human. A finite-element 3D model of the cochlea was constructed based on geometric dimensions of the guinea pig cochlea. Drug propagation along and between compartments was described by passive diffusion. To demonstrate the potential value of the model, methylprednisolone distribution in the cochlea was calculated for two clinically relevant application protocols using pharmacokinetic parameters derived from a prior one-dimensional (1D) model. In addition, a simplified geometry was used to compare results from 3D with 1D simulations. For the simplified geometry, calculated concentration profiles with distance were in excellent agreement between the 1D and the 3D models. Different drug delivery strategies produce very different concentration time courses, peak concentrations and basal-apical concentration gradients of drug. In addition, 3D computations demonstrate the existence of substantial gradients across the scalae in the basal turn. The 3D model clearly shows the presence of drug gradients across the basal scalae of guinea pigs, demonstrating the necessity of a 3D approach to predict drug movements across and between scalae with larger cross-sectional areas, such as the human, with accuracy. This is the first model to incorporate the volume of the spiral ligament and to calculate diffusion through this structure. Further development of the 3D model will have to incorporate a more accurate geometry of the entire inner ear and incorporate more of the specific processes that contribute to drug removal from the inner ear fluids. Appropriate computer models may assist in both drug and drug delivery system design and can thus accelerate the development of a rationale-based local drug delivery to the inner ear and its successful establishment in clinical practice. Copyright 2007 S. Karger AG, Basel.

Cochlear Pharmacokinetics with Local Inner Ear Drug Delivery Using a Three-Dimensional Finite-Element Computer Model

PubMed Central

Plontke, Stefan K.; Siedow, Norbert; Wegener, Raimund; Zenner, Hans-Peter; Salt, Alec N.

2006-01-01

Hypothesis: Cochlear fluid pharmacokinetics can be better represented by three-dimensional (3D) finite-element simulations of drug dispersal. Background: Local drug deliveries to the round window membrane are increasingly being used to treat inner ear disorders. Crucial to the development of safe therapies is knowledge of drug distribution in the inner ear with different delivery methods. Computer simulations allow application protocols and drug delivery systems to be evaluated, and may permit animal studies to be extrapolated to the larger cochlea of the human. Methods: A finite-element 3D model of the cochlea was constructed based on geometric dimensions of the guinea pig cochlea. Drug propagation along and between compartments was described by passive diffusion. To demonstrate the potential value of the model, methylprednisolone distribution in the cochlea was calculated for two clinically relevant application protocols using pharmacokinetic parameters derived from a prior one-dimensional (1D) model. In addition, a simplified geometry was used to compare results from 3D with 1D simulations. Results: For the simplified geometry, calculated concentration profiles with distance were in excellent agreement between the 1D and the 3D models. Different drug delivery strategies produce very different concentration time courses, peak concentrations and basal-apical concentration gradients of drug. In addition, 3D computations demonstrate the existence of substantial gradients across the scalae in the basal turn. Conclusion: The 3D model clearly shows the presence of drug gradients across the basal scalae of guinea pigs, demonstrating the necessity of a 3D approach to predict drug movements across and between scalae with larger cross-sectional areas, such as the human, with accuracy. This is the first model to incorporate the volume of the spiral ligament and to calculate diffusion through this structure. Further development of the 3D model will have to incorporate a more accurate geometry of the entire inner ear and incorporate more of the specific processes that contribute to drug removal from the inner ear fluids. Appropriate computer models may assist in both drug and drug delivery system design and can thus accelerate the development of a rationale-based local drug delivery to the inner ear and its successful establishment in clinical practice. PMID:17119332

Size-segregated particle number concentrations and respiratory emergency room visits in Beijing, China.

PubMed

Leitte, Arne Marian; Schlink, Uwe; Herbarth, Olf; Wiedensohler, Alfred; Pan, Xiao-Chuan; Hu, Min; Richter, Matthia; Wehner, Birgit; Tuch, Thomas; Wu, Zhijun; Yang, Minjuan; Liu, Liqun; Breitner, Susanne; Cyrys, Josef; Peters, Annette; Wichmann, H-Erich; Franck, Ulrich

2011-04-01

The link between concentrations of particulate matter (PM) and respiratory morbidity has been investigated in numerous studies. The aim of this study was to analyze the role of different particle size fractions with respect to respiratory health in Beijing, China. Data on particle size distributions from 3 nm to 1 µm; PM10 (PM ≤ 10 µm), nitrogen dioxide (NO(2)), and sulfur dioxide concentrations; and meteorologic variables were collected daily from March 2004 to December 2006. Concurrently, daily counts of emergency room visits (ERV) for respiratory diseases were obtained from the Peking University Third Hospital. We estimated pollutant effects in single- and two-pollutant generalized additive models, controlling for meteorologic and other time-varying covariates. Time-delayed associations were estimated using polynomial distributed lag, cumulative effects, and single lag models. Associations of respiratory ERV with NO(2) concentrations and 100-1,000 nm particle number or surface area concentrations were of similar magnitude-that is, approximately 5% increase in respiratory ERV with an interquartile range increase in air pollution concentration. In general, particles < 50 nm were not positively associated with ERV, whereas particles 50-100 nm were adversely associated with respiratory ERV, both being fractions of ultrafine particles. Effect estimates from two-pollutant models were most consistent for NO(2). Present levels of air pollution in Beijing were adversely associated with respiratory ERV. NO(2) concentrations seemed to be a better surrogate for evaluating overall respiratory health effects of ambient air pollution than PM(10) or particle number concentrations in Beijing.

The impact of three recent coal-fired power plant closings on Pittsburgh air quality: A natural experiment.

PubMed

Russell, Marie C; Belle, Jessica H; Liu, Yang

2017-01-01

Relative to the rest of the United States, the region of southwestern Pennsylvania, including metropolitan Pittsburgh, experiences high ambient concentrations of fine particulate matter (PM 2.5 ), which is known to be associated with adverse respiratory and cardiovascular health impacts. This study evaluates whether the closing of three coal-fired power plants within the southwestern Pennsylvania region resulted in a significant decrease in PM 2.5 concentration. Both PM 2.5 data obtained from EPA ground stations in the study region and aerosol optical depth (AOD) data retrieved from the Moderate Resolution Imaging Spectroradiometer (MODIS) instruments onboard the Terra and Aqua satellites were used to investigate regional air quality from January 2011 through December 2014. The impact of the plant closings on PM 2.5 concentration and AOD was evaluated using a series of generalized additive models. The model results show that monthly fuel consumption of the Elrama plant, which closed in October of 2012, and monthly fuel consumption of both the Mitchell and Hatfield's Ferry plants, which closed in October of 2013, were significant predictors of both PM 2.5 concentration and AOD at EPA ground stations in the study region, after controlling for multiple meteorological factors and long-term, region-wide air quality improvements. The model's power to predict PM 2.5 concentration increased from an adjusted R 2 of 0.61 to 0.68 after excluding data from ground stations with higher uncertainty due to recent increases in unconventional natural gas extraction activities. After preliminary analyses of mean PM 2.5 concentration and AOD showed a downward trend following each power plant shutdown, results from a series of generalized additive models confirmed that the activity of the three plants that closed, measured by monthly fuel consumption, was highly significant in predicting both AOD and PM 2.5 at 12 EPA ground stations; further research on PM 2.5 emissions from unconventional natural gas extraction is needed. With many coal-fired power plants scheduled to close across the United States in the coming years, there is interest in the potential impact on regional PM 2.5 concentrations. In southwestern Pennsylvania, recent coal-fired power plant closings were coupled with a boom in unconventional natural gas extraction. Natural gas is currently seen as an economically viable bridge fuel between coal and renewable energy. This study provides policymakers with more information on the potential ambient concentration changes associated with coal-fired power plant closings as the nation's energy reliance shifts toward natural gas.

Time Scale Effects in Acute Association between Air-Pollution and Mortality

EPA Science Inventory

We used wavelet analysis and generalized additive models (GAM) to study timescale effects in the acute association between mortality and air-pollution. Daily averages of measured NO₂ concentrations in the metropolitan Paris area are used as indicators of human exposure...

HYDROXYL RADICAL/OZONE RATIOS DURING OZONATION PROCESSES. I. THE RCT CONCEPT

EPA Science Inventory

The ozonation of model systems and several natural waters was examined in bench-scale batch experiments. In addition to measuring the concentration of ozone (03), the rate of depletion of an in situ hydroxyl radical probe compound was monitored, thus providing information on the ...

Optical properties of conjugated poly(3-hexylthiophene)/[6,6]-phenylC61-butyric acid methyl ester composites

NASA Astrophysics Data System (ADS)

Lioudakis, Emmanouil; Othonos, Andreas; Alexandrou, Ioannis; Hayashi, Yasuhiko

2007-10-01

In this work, we present the evolution of optical constants as a function of [6,6]-phenylC61-butyric acid methyl ester (PCBM) concentration for conjugated poly(3-hexylthiophene)/[6,6]-phenylC61-butyric acid methyl ester composites. The PCBM concentration of the utilized samples varies from 1to50wt%. The dielectric functions for all these composites reveal electronic structural changes as a result of the addition of PCBM. We have deconvoluted the contribution of the substrate using a two-layer Fabry-Pérot structural model. The extracted optical properties contain crucial absorption peaks of singlet exciton states and vibronic sidebands for poly(3-hexylthiophene) (P3HT) conjugated polymer as well as two PCBM-related states at higher energies. With the addition of PCBM, we have observed a limit of 20wt% PCBM beyond which two discrete energy levels (3.64 and 4.67eV) appear in the spectrum. For the highest concentration composite, the results suggest that the interchain interactions provide a small excitonic contribution in the absorption spectrum at energies where the conjugated polymer absorbs (1.85-2.7eV) and a strong rise of PCBM states (3.64 and 4.67eV) which are responsible for the subsequent exciton dissociation. In addition, the energy gap between the higher occupied molecular orbitals and the lower unoccupied molecular orbitals of the highest concentration composite (50wt%) is 1.85eV. The tuning of the optical properties of P3HT with the addition of PCBM shows that ellipsometry can be used to monitor layer concentration toward optimization of plastic solar cells.

Evaluation and modelling of the size fractionated aerosol particle number concentration measurements nearby a major road in Helsinki - Part I: Modelling results within the LIPIKA project

NASA Astrophysics Data System (ADS)

Pohjola, M. A.; Pirjola, L.; Karppinen, A.; Härkönen, J.; Korhonen, H.; Hussein, T.; Ketzel, M.; Kukkonen, J.

2007-08-01

A field measurement campaign was conducted near a major road "Itäväylä" in an urban area in Helsinki in 17-20 February 2003. Aerosol measurements were conducted using a mobile laboratory "Sniffer" at various distances from the road, and at an urban background location. Measurements included particle size distribution in the size range of 7 nm-10 μm (aerodynamic diameter) by the Electrical Low Pressure Impactor (ELPI) and in the size range of 3-50 nm (mobility diameter) by Scanning Mobility Particle Sizer (SMPS), total number concentration of particles larger than 3 nm detected by an ultrafine condensation particle counter (UCPC), temperature, relative humidity, wind speed and direction, driving route of the mobile laboratory, and traffic density on the studied road. In this study, we have compared measured concentration data with the predictions of the road network dispersion model CAR-FMI used in combination with an aerosol process model MONO32. For model comparison purposes, one of the cases was additionally computed using the aerosol process model UHMA, combined with the CAR-FMI model. The vehicular exhaust emissions, and atmospheric dispersion and transformation of fine and ultrafine particles was evaluated within the distance scale of 200 m (corresponding to a time scale of a couple of minutes). We computed the temporal evolution of the number concentrations, size distributions and chemical compositions of various particle size classes. The atmospheric dilution rate of particles is obtained from the roadside dispersion model CAR-FMI. Considering the evolution of total number concentration, dilution was shown to be the most important process. The influence of coagulation and condensation on the number concentrations of particle size modes was found to be negligible on this distance scale. Condensation was found to affect the evolution of particle diameter in the two smallest particle modes. The assumed value of the concentration of condensable organic vapour of 1012 molecules cm-3 was shown to be in a disagreement with the measured particle size evolution, while the modelling runs with the concentration of condensable organic vapour of 109-1010 molecules cm-3 resulted in particle sizes that were closest to the measured values.

Application of in Vitro Biotransformation Data and ...

EPA Pesticide Factsheets

The adverse biological effects of toxic substances are dependent upon the exposure concentration and the duration of exposure. Pharmacokinetic models can quantitatively relate the external concentration of a toxicant in the environment to the internal dose of the toxicant in the target tissues of an exposed organism. The exposure concentration of a toxic substance is usually not the same as the concentration of the active form of the toxicant that reaches the target tissues following absorption, distribution, and biotransformation of the parent toxicant. Biotransformation modulates the biological activity of chemicals through bioactivation and detoxication pathways. Many toxicants require biotransformation to exert their adverse biological effects. Considerable species differences in biotransformation and other pharmacokinetic processes can make extrapolation of toxicity data from laboratory animals to humans problematic. Additionally, interindividual differences in biotransformation among human populations with diverse genetics and lifestyles can lead to considerable variability in the bioactivation of toxic chemicals. Compartmental pharmacokinetic models of animals and humans are needed to understand the quantitative relationships between chemical exposure and target tissue dose as well as animal to human differences and interindividual differences in human populations. The data-based compartmental pharmacokinetic models widely used in clinical pharmacology ha

Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems.

PubMed

Sosnowska, Anita; Barycki, Maciej; Gajewicz, Agnieszka; Bobrowski, Maciej; Freza, Sylwia; Skurski, Piotr; Uhl, Stefanie; Laux, Edith; Journot, Tony; Jeandupeux, Laure; Keppner, Herbert; Puzyn, Tomasz

2016-06-03

This work focuses on determining the influence of both ionic-liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure-property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se ) values of the system. ILs consisting of small, symmetric cations and anions with high values of vertical electron binding energy are recognized as those with the highest values of Se . In addition, the QSPR model enables the values of Se to be predicted for each IL that belongs to the applicability domain of the model. The influence of the redox-couple concentration on values of Se is also quantitatively described. Thus, it is possible to calculate how the value of Se will change with changing redox-couple concentration. The presence of the LiI/I2 redox couple in lower concentrations increases the values of Se , as expected. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Model documentation for relations between continuous real-time and discrete water-quality constituents in Cheney Reservoir near Cheney, Kansas, 2001--2009

USGS Publications Warehouse

Stone, Mandy L.; Graham, Jennifer L.; Gatotho, Jackline W.

2013-01-01

Cheney Reservoir, located in south-central Kansas, is one of the primary water supplies for the city of Wichita, Kansas. The U.S. Geological Survey has operated a continuous real-time water-quality monitoring station in Cheney Reservoir since 2001; continuously measured physicochemical properties include specific conductance, pH, water temperature, dissolved oxygen, turbidity, fluorescence (wavelength range 650 to 700 nanometers; estimate of total chlorophyll), and reservoir elevation. Discrete water-quality samples were collected during 2001 through 2009 and analyzed for sediment, nutrients, taste-and-odor compounds, cyanotoxins, phytoplankton community composition, actinomycetes bacteria, and other water-quality measures. Regression models were developed to establish relations between discretely sampled constituent concentrations and continuously measured physicochemical properties to compute concentrations of constituents that are not easily measured in real time. The water-quality information in this report is important to the city of Wichita because it allows quantification and characterization of potential constituents of concern in Cheney Reservoir. This report updates linear regression models published in 2006 that were based on data collected during 2001 through 2003. The update uses discrete and continuous data collected during May 2001 through December 2009. Updated models to compute dissolved solids, sodium, chloride, and suspended solids were similar to previously published models. However, several other updated models changed substantially from previously published models. In addition to updating relations that were previously developed, models also were developed for four new constituents, including magnesium, dissolved phosphorus, actinomycetes bacteria, and the cyanotoxin microcystin. In addition, a conversion factor of 0.74 was established to convert the Yellow Springs Instruments (YSI) model 6026 turbidity sensor measurements to the newer YSI model 6136 sensor at the Cheney Reservoir site. Because a high percentage of geosmin and microcystin data were below analytical detection thresholds (censored data), multiple logistic regression was used to develop models that best explained the probability of geosmin and microcystin concentrations exceeding relevant thresholds. The geosmin and microcystin models are particularly important because geosmin is a taste-and-odor compound and microcystin is a cyanotoxin.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orton, Frances; Ermler, Sibylle; Kugathas, Subramaniam

Many xenobiotics have been identified as in vitro androgen receptor (AR) antagonists, but information about their ability to produce combined effects at low concentrations is missing. Such data can reveal whether joint effects at the receptor are induced at low levels and may support the prioritisation of in vivo evaluations and provide orientations for the grouping of anti-androgens in cumulative risk assessment. Combinations of 30 AR antagonists from a wide range of sources and exposure routes (pesticides, antioxidants, parabens, UV-filters, synthetic musks, bisphenol-A, benzo(a)pyrene, perfluorooctane sulfonate and pentabromodiphenyl ether) were tested using a reporter gene assay (MDA-kb2). Chemicals were combinedmore » at three mixture ratios, equivalent to single components' effect concentrations that inhibit the action of dihydrotesterone by 1%, 10% or 20%. Concentration addition (CA) and independent action were used to calculate additivity expectations. We observed complete suppression of dihydrotestosterone effects when chemicals were combined at individual concentrations eliciting 1%, 10% or 20% AR antagonistic effect. Due to the large number of mixture components, the combined AR antagonistic effects occurred at very low concentrations of individual mixture components. CA slightly underestimated the combined effects at all mixture ratios. In conclusion, large numbers of AR antagonists from a wide variety of sources and exposure routes have the ability of acting together at the receptor to produce joint effects at very low concentrations. Significant mixture effects are observed when chemicals are combined at concentrations that individually do not induce observable AR antagonistic effects. Cumulative risk assessment for AR antagonists should apply grouping criteria based on effects where data are available, rather than on criteria of chemical similarity. - Highlights: • Mixtures of AR antagonists at low individual concentrations cause complete inhibition. • Concentration addition was an appropriate prediction model for observed effects. • Risk assessment for AR antagonists should use grouping criteria based on effects.« less

Parametric studies with an atmospheric diffusion model that assesses toxic fuel hazards due to the ground clouds generated by rocket launches

NASA Technical Reports Server (NTRS)

Stewart, R. B.; Grose, W. L.

1975-01-01

Parametric studies were made with a multilayer atmospheric diffusion model to place quantitative limits on the uncertainty of predicting ground-level toxic rocket-fuel concentrations. Exhaust distributions in the ground cloud, cloud stabilized geometry, atmospheric coefficients, the effects of exhaust plume afterburning of carbon monoxide CO, assumed surface mixing-layer division in the model, and model sensitivity to different meteorological regimes were studied. Large-scale differences in ground-level predictions are quantitatively described. Cloud alongwind growth for several meteorological conditions is shown to be in error because of incorrect application of previous diffusion theory. In addition, rocket-plume calculations indicate that almost all of the rocket-motor carbon monoxide is afterburned to carbon dioxide CO2, thus reducing toxic hazards due to CO. The afterburning is also shown to have a significant effect on cloud stabilization height and on ground-level concentrations of exhaust products.

Assessing Concentrations and Health Impacts of Air Quality Management Strategies: Framework for Rapid Emissions Scenario and Health impact ESTimation (FRESH-EST)

PubMed Central

Milando, Chad W.; Martenies, Sheena E.; Batterman, Stuart A.

2017-01-01

In air quality management, reducing emissions from pollutant sources often forms the primary response to attaining air quality standards and guidelines. Despite the broad success of air quality management in the US, challenges remain. As examples: allocating emissions reductions among multiple sources is complex and can require many rounds of negotiation; health impacts associated with emissions, the ultimate driver for the standards, are not explicitly assessed; and long dispersion model run-times, which result from the increasing size and complexity of model inputs, limit the number of scenarios that can be evaluated, thus increasing the likelihood of missing an optimal strategy. A new modeling framework, called the "Framework for Rapid Emissions Scenario and Health impact ESTimation" (FRESH-EST), is presented to respond to these challenges. FRESH-EST estimates concentrations and health impacts of alternative emissions scenarios at the urban scale, providing efficient computations from emissions to health impacts at the Census block or other desired spatial scale. In addition, FRESH-EST can optimize emission reductions to meet specified environmental and health constraints, and a convenient user interface and graphical displays are provided to facilitate scenario evaluation. The new framework is demonstrated in an SO2 non-attainment area in southeast Michigan with two optimization strategies: the first minimizes emission reductions needed to achieve a target concentration; the second minimizes concentrations while holding constant the cumulative emissions across local sources (e.g., an emissions floor). The optimized strategies match outcomes in the proposed SO2 State Implementation Plan without the proposed stack parameter modifications or shutdowns. In addition, the lower health impacts estimated for these strategies suggest the potential for FRESH-EST to identify pollution control alternatives for air quality management planning. PMID:27318620

Concentration transport calculations by an original C++ program with interediate fidelity physics through user-defined buildings with an emphasis on release scenarios in radiological facilities

NASA Astrophysics Data System (ADS)

Sayre, George Anthony

The purpose of this dissertation was to develop the C ++ program Emergency Dose to calculate transport of radionuclides through indoor spaces using intermediate fidelity physics that provides improved spatial heterogeneity over well-mixed models such as MELCORRTM and much lower computation times than CFD codes such as FLUENTRTM . Modified potential flow theory, which is an original formulation of potential flow theory with additions of turbulent jet and natural convection approximations, calculates spatially heterogeneous velocity fields that well-mixed models cannot predict. Other original contributions of MPFT are: (1) generation of high fidelity boundary conditions relative to well-mixed-CFD coupling methods (conflation), (2) broadening of potential flow applications to arbitrary indoor spaces previously restricted to specific applications such as exhaust hood studies, and (3) great reduction of computation time relative to CFD codes without total loss of heterogeneity. Additionally, the Lagrangian transport module, which is discussed in Sections 1.3 and 2.4, showcases an ensemble-based formulation thought to be original to interior studies. Velocity and concentration transport benchmarks against analogous formulations in COMSOLRTM produced favorable results with discrepancies resulting from the tetrahedral meshing used in COMSOLRTM outperforming the Cartesian method used by Emergency Dose. A performance comparison of the concentration transport modules against MELCORRTM showed that Emergency Dose held advantages over the well-mixed model especially in scenarios with many interior partitions and varied source positions. A performance comparison of velocity module against FLUENTRTM showed that viscous drag provided the largest error between Emergency Dose and CFD velocity calculations, but that Emergency Dose's turbulent jets well approximated the corresponding CFD jets. Overall, Emergency Dose was found to provide a viable intermediate solution method for concentration transport with relatively low computation times.

Development of a population pharmacokinetic model for carbamazepine based on sparse therapeutic monitoring data from pediatric patients with epilepsy.

PubMed

Carlsson, Kristin Cecilie; Hoem, Nils Ove; Glauser, Tracy; Vinks, Alexander A

2005-05-01

Population models can be important extensions of therapeutic drug monitoring (TDM), as they allow estimation of individual pharmacokinetic parameters based on a small number of measured drug concentrations. This study used a Bayesian approach to explore the utility of routinely collected and sparse TDM data (1 sample per patient) for carbamazepine (CBZ) monotherapy in developing a population pharmacokinetic (PPK) model for CBZ in pediatric patients that would allow prediction of CBZ concentrations for both immediate- and controlled-release formulations. Patient and TDM data were obtained from a pediatric neurology outpatient database. Data were analyzed using an iterative 2-stage Bayesian algorithm and a nonparametric adaptive grid algorithm. Models were compared by final log likelihood, mean error (ME) as a measure of bias, and root mean squared error (RMSE) as a measure of precision. Fifty-seven entries with data on CBZ monotherapy were identified from the database and used in the analysis (36 from males, 21 from females; mean [SD] age, 9.1 [4.4] years [range, 2-21 years]). Preliminary models estimating clearance (Cl) or the elimination rate constant (K(el)) gave good prediction of serum concentrations compared with measured serum concentrations, but estimates of Cl and K(el) were highly correlated with estimates of volume of distribution (V(d)). Different covariate models were then tested. The selected model had zero-order input and had age and body weight as covariates. Cl (L/h) was calculated as K(el) . V(d), where K(el) = [K(i) - (K(s) . age)] and V(d) = [V(i) + (V(s) . body weight)]. Median parameter estimates were V(i) (intercept) = 11.5 L (fixed); V(s) (slope) = 0.3957 L/kg (range, 0.01200-1.5730); K(i) (intercept) = 0.173 h(-1) (fixed); and K(s) (slope) = 0.004487 h(-1) . y(-1) (range, 0.0001800-0.02969). The fit was good for estimates of steady-state serum concentrations based on prior values (population median estimates) (R = 0.468; R(2) = 0.219) but was even better for predictions based on individual Bayesian posterior values (R(2) = 0.991), with little bias (ME = -0.079) and good precision (RMSE = 0.055). Based on the findings of this study, sparse TDM data can be used for PPK modeling of CBZ clearance in children with epilepsy, and these models can be used to predict Cl at steady state in pediatric patients. However, to estimate additional pharmacokinetic model parameters (eg, the absorption rate constant and V(d)), it would be necessary to combine sparse TDM data with additional well-timed samples. This would allow development of more informative PPK models that could be used as part of Bayesian dose-individualization strategies.

Evaluation of Ultrafiltration Performance for Phospholipid Separation

NASA Astrophysics Data System (ADS)

Aryanti, N.; Wardhani, D. H.; Maulana, Z. S.; Roberto, D.

2017-11-01

Ultrafiltration membrane for degumming of crude palm oil has been applied as an alternative method since the membrane process required less procedure than the conventional degumming. This research focused on the examination of ultrafiltration performance for phospholipid separation from model crude palm oil degumming. Specifically, profile flux and rejection, as well as blocking mechanism, were investigated. Feed consisting of Refined Crude Palm Oil - Isopropanol - Lecithin mixtures were represented as crude palm oil degumming. Lecithin was denoted a phospholipid component, and the concentrations of lecithin in feed were varied to 0.1%, 0.2%, and 0.3%. The concentration of phospholipid was determined as phosphor content. At the concentration of lecithin in feed representing phospholipid concentration of 8,45 mg/kg, 8,45 mg/kg, 24,87 mg/kg and 57,58 mg/kg, respectively. Flux profiles confirmed that there was a flux decline during filtration. In addition, the lecithin concentrations do not significantly effect on further flux decline. Rejection characteristic and phospholipid concentration in the permeate showed that the phospholipid rejections by ultrafiltration were in the range of 23-79,5% representing permeate’s phospholipid concentration of 1,73 - 44,25 mg/kg. Evaluation of fouling mechanism by Hermia’s blocking model confirmed that the standard blocking is the dominant mechanism in the ultrafiltration of lecithin mixture.

Combining Ambient Measurements of OH Radicals and OH Reactivity in a Tropical Rainforest during the OP-3 Project: Resolving the Magnitude of the Missing OH Sources and Sinks

NASA Astrophysics Data System (ADS)

Whalley, L. K.; Edwards, P.; Furneaux, K. L.; Goddard, A.; George, I. J.; Evans, M. J.; Heard, D. E.; Team Op-3

2010-12-01

The self cleansing capacity of the troposphere and the lifetime of key greenhouse gases are controlled to a large extent by the OH radical. In environments where biogenic VOC emissions are high and NOx concentrations are low, for example in tropical rainforests, the current understanding of tropospheric chemistry suggests that OH radical concentrations should be suppressed. OH measurements made in such regions, however, have highlighted higher than expected OH radical concentrations that cannot be replicated by chemical models constrained with the currently known OH formation pathways [1]. Here we report OH and OH reactivity measurements made during the OP-3 project that took place in the Borneo rainforest in 2008. Concentrations of OH displayed a clear diurnal cycle, peaking at solar noon, with significant concentrations observed: up to 8.7×106 molecule cm-3 (60 min average). Although j(O1D) levels and humidity were high, low O3 concentrations limited the rate of primary OH production from ozone photolysis. OH reactivity measurements were made using a sliding injector flow-tube reactor technique, with OH detection by LIF. Mean OH reactivities of 15.5 s-1 were observed with daily maximum OH reactivity of 24.7 ± 11.1 s-1 shortly after local solar noon, coinciding with peak isoprene concentrations. Minimum values of 7.2 ± 2.2 s-1 were observed just before sun rise. Using the measured OH and OH reactivity in a constrained box model containing detailed MCM chemistry we are able to fully resolve the magnitude of the missing OH source. We find that significant OH sources must be present - in addition to primary production - in order to maintain the elevated levels of OH levels recorded. Inclusion of an additional OH source formed as a recycled product of isoprene oxidation [2] improves the modelled OH agreement but reduces the modelled to measured HO2 agreement. To replicate both OH and HO2, a process that recycles HO2 to OH is required; equivalent to the OH recycling effect of 0.74 ppbv of NO. The model is unable to account for all of the OH reactivity; to simulate the OH reactivity a range of unmeasured sinks must be invoked. In general we believe that the simultaneous measurement of OH reactivity and OH concentration enables the separation of OH sources and sinks, allowing a more comprehensive test of our understanding of the radical chemistry occurring in this chemically complex environment. [1] J. Lelieveld, T. M. Butler, J. N. Crowley et al.: Nature, 2008, 452, p.737 - 740 [2] J. Peeters, T. L. Nguyen & L. Vereecken, PCCP, 2009, 11, p.5935 - 5939

Joint Application of Concentrations and Isotopic Signatures to Investigate the Global Atmospheric Carbon Monoxide Budget: Inverse Modeling Approach

NASA Astrophysics Data System (ADS)

Park, K.; Emmons, L. K.; Mak, J. E.

2007-12-01

Carbon monoxide is not only an important component for determining the atmospheric oxidizing capacity but also a key trace gas in the atmospheric chemistry of the Earth's background environment. The global CO cycle and its change are closely related to both the change of CO mixing ratio and the change of source strength. Previously, to estimate the global CO budget, most top-down estimation techniques have been applied the concentrations of CO solely. Since CO from certain sources has a unique isotopic signature, its isotopes provide additional information to constrain its sources. Thus, coupling the concentration and isotope fraction information enables to tightly constrain CO flux by its sources and allows better estimations on the global CO budget. MOZART4 (Model for Ozone And Related chemical Tracers), a 3-D global chemical transport model developed at NCAR, MPI for meteorology and NOAA/GFDL and is used to simulate the global CO concentration and its isotopic signature. Also, a tracer version of MOZART4 which tagged for C16O and C18O from each region and each source was developed to see their contributions to the atmosphere efficiently. Based on the nine-year- simulation results we analyze the influences of each source of CO to the isotopic signature and the concentration. Especially, the evaluations are focused on the oxygen isotope of CO (δ18O), which has not been extensively studied yet. To validate the model performance, CO concentrations and isotopic signatures measured from MPI, NIWA and our lab are compared to the modeled results. The MOZART4 reproduced observational data fairly well; especially in mid to high latitude northern hemisphere. Bayesian inversion techniques have been used to estimate the global CO budget with combining observed and modeled CO concentration. However, previous studies show significant differences in their estimations on CO source strengths. Because, in addition to the CO mixing ratio, isotopic signatures are independent tracers that contain the source information, jointly applying the isotope and the concentration information is expected to provide more precise optimization results in CO budget estimation. Our accumulated long-term CO isotope measurement data contribute to having more confidence of the inversions as well. Besides the benefit of adding isotope data on the inverse modeling, a trait of each isotope of CO (oxygen and carbon isotope) contains another advantageous use in the top-down estimation of the CO budget. δ18O and δ13C has a distinctive isotopic signature on a specific source; combustion sources such as a fossil fuel use show clearly different values from other natural sources in the δ18O signatures and the methane source can be easily separated by using δ13C information. Therefore, inversions of the two major sources of CO respond with different sensitivity for the different isotopes. To maximize the strengths of using isotope data in the inverse modeling analysis, various coupling schemes combining [CO], δ18O and δ13C have been investigated to enhance the credibility of the CO budget optimization.

Joint Application of Concentrations and Isotopic Signatures to Investigate the Global Atmospheric Carbon Monoxide Budget: Inverse Modeling Approach

NASA Astrophysics Data System (ADS)

Park, K.; Mak, J. E.; Emmons, L. K.

2008-12-01

Carbon monoxide is not only an important component for determining the atmospheric oxidizing capacity but also a key trace gas in the atmospheric chemistry of the Earth's background environment. The global CO cycle and its change are closely related to both the change of CO mixing ratio and the change of source strength. Previously, to estimate the global CO budget, most top-down estimation techniques have been applied the concentrations of CO solely. Since CO from certain sources has a unique isotopic signature, its isotopes provide additional information to constrain its sources. Thus, coupling the concentration and isotope fraction information enables to tightly constrain CO flux by its sources and allows better estimations on the global CO budget. MOZART4 (Model for Ozone And Related chemical Tracers), a 3-D global chemical transport model developed at NCAR, MPI for meteorology and NOAA/GFDL and is used to simulate the global CO concentration and its isotopic signature. Also, a tracer version of MOZART4 which tagged for C16O and C18O from each region and each source was developed to see their contributions to the atmosphere efficiently. Based on the nine-year-simulation results we analyze the influences of each source of CO to the isotopic signature and the concentration. Especially, the evaluations are focused on the oxygen isotope of CO (δ18O), which has not been extensively studied yet. To validate the model performance, CO concentrations and isotopic signatures measured from MPI, NIWA and our lab are compared to the modeled results. The MOZART4 reproduced observational data fairly well; especially in mid to high latitude northern hemisphere. Bayesian inversion techniques have been used to estimate the global CO budget with combining observed and modeled CO concentration. However, previous studies show significant differences in their estimations on CO source strengths. Because, in addition to the CO mixing ratio, isotopic signatures are independent tracers that contain the source information, jointly applying the isotope and the concentration information is expected to provide more precise optimization results in CO budget estimation. Our accumulated long-term CO isotope measurement data contribute to having more confidence of the inversions as well. Besides the benefit of adding isotope data on the inverse modeling, a trait of each isotope of CO (oxygen and carbon isotope) contains another advantageous use in the top-down estimation of the CO budget. δ18O and δ13C has a distinctive isotopic signature on a specific source; combustion sources such as a fossil fuel use show clearly different values from other natural sources in the δ18O signatures and the methane source can be easily separated by using δ13C information. Therefore, inversions of the two major sources of CO respond with different sensitivity for the different isotopes. To maximize the strengths of using isotope data in the inverse modeling analysis, various coupling schemes combining [CO], δ18O and δ13C have been investigated to enhance the credibility of the CO budget optimization.

New approach for optimal electricity planning and dispatching with hourly time-scale air quality and health considerations.

PubMed

Kerl, Paul Y; Zhang, Wenxian; Moreno-Cruz, Juan B; Nenes, Athanasios; Realff, Matthew J; Russell, Armistead G; Sokol, Joel; Thomas, Valerie M

2015-09-01

Integrating accurate air quality modeling with decision making is hampered by complex atmospheric physics and chemistry and its coupling with atmospheric transport. Existing approaches to model the physics and chemistry accurately lead to significant computational burdens in computing the response of atmospheric concentrations to changes in emissions profiles. By integrating a reduced form of a fully coupled atmospheric model within a unit commitment optimization model, we allow, for the first time to our knowledge, a fully dynamical approach toward electricity planning that accurately and rapidly minimizes both cost and health impacts. The reduced-form model captures the response of spatially resolved air pollutant concentrations to changes in electricity-generating plant emissions on an hourly basis with accuracy comparable to a comprehensive air quality model. The integrated model allows for the inclusion of human health impacts into cost-based decisions for power plant operation. We use the new capability in a case study of the state of Georgia over the years of 2004-2011, and show that a shift in utilization among existing power plants during selected hourly periods could have provided a health cost savings of $175.9 million dollars for an additional electricity generation cost of $83.6 million in 2007 US dollars (USD2007). The case study illustrates how air pollutant health impacts can be cost-effectively minimized by intelligently modulating power plant operations over multihour periods, without implementing additional emissions control technologies.

New approach for optimal electricity planning and dispatching with hourly time-scale air quality and health considerations

PubMed Central

Kerl, Paul Y.; Zhang, Wenxian; Moreno-Cruz, Juan B.; Nenes, Athanasios; Realff, Matthew J.; Russell, Armistead G.; Sokol, Joel; Thomas, Valerie M.

2015-01-01

Integrating accurate air quality modeling with decision making is hampered by complex atmospheric physics and chemistry and its coupling with atmospheric transport. Existing approaches to model the physics and chemistry accurately lead to significant computational burdens in computing the response of atmospheric concentrations to changes in emissions profiles. By integrating a reduced form of a fully coupled atmospheric model within a unit commitment optimization model, we allow, for the first time to our knowledge, a fully dynamical approach toward electricity planning that accurately and rapidly minimizes both cost and health impacts. The reduced-form model captures the response of spatially resolved air pollutant concentrations to changes in electricity-generating plant emissions on an hourly basis with accuracy comparable to a comprehensive air quality model. The integrated model allows for the inclusion of human health impacts into cost-based decisions for power plant operation. We use the new capability in a case study of the state of Georgia over the years of 2004–2011, and show that a shift in utilization among existing power plants during selected hourly periods could have provided a health cost savings of $175.9 million dollars for an additional electricity generation cost of $83.6 million in 2007 US dollars (USD2007). The case study illustrates how air pollutant health impacts can be cost-effectively minimized by intelligently modulating power plant operations over multihour periods, without implementing additional emissions control technologies. PMID:26283358

Hydroxyl and Hydroperoxy Radical Chemistry during the MCMA-2006 Field Campaign: Measurement and Model Comparison

NASA Astrophysics Data System (ADS)

Dusanter, S.; Vimal, D.; Stevens, P. S.; Volkamer, R.; Molina, L. T.

2007-12-01

The Mexico City Metropolitan Area (MCMA) field campaign, held in March 2006, was a unique opportunity to collect data in one of the most polluted megacities in the world. Such environments exhibit a complex oxidation chemistry involving a strong coupling between odd hydrogen radicals (HOX=OH+HO2) and nitrogen oxides species (NOX=NO+NO2). High levels of volatile organic compounds (VOCs) and NOX control the HOX budget and lead to elevated tropospheric ozone formation. The HOX-NOX coupling can be investigated by comparing measured and model-predicted HOx concentrations. Atmospheric HOX concentrations were measured by the Indiana University laser-induced fluorescence instrument and data were collected at the Instituto Mexicano del Petroleo between 14 and 31 March. Measured hydroxyl radical (OH) concentrations are comparable to that measured in less polluted urban environments and suggest that the OH concentrations are highly buffered under high NOX conditions. In contrast, hydroperoxy radical (HO2) concentrations are more sensitive to the NOX levels and are highly variable between different urban sites. Enhanced levels of OH and HO2 radicals were observed on several days between 9h30-11h00 AM and suggest an additional HOX source for the morning hours and/or a fast HOX cycling under the high NOX conditions of the MCMA. A preliminary investigation of the HOX chemistry occurring in the MCMA urban atmosphere was performed using a photochemical box model based on the Regional Atmospheric Chemistry Mechanism (RACM). Model comparisons will be presented and the agreement between measured and predicted HOX concentrations will be discussed.

Updating a synchronous fluorescence spectroscopic virgin olive oil adulteration calibration to a new geographical region.

PubMed

Kunz, Matthew Ross; Ottaway, Joshua; Kalivas, John H; Georgiou, Constantinos A; Mousdis, George A

2011-02-23

Detecting and quantifying extra virgin olive adulteration is of great importance to the olive oil industry. Many spectroscopic methods in conjunction with multivariate analysis have been used to solve these issues. However, successes to date are limited as calibration models are built to a specific set of geographical regions, growing seasons, cultivars, and oil extraction methods (the composite primary condition). Samples from new geographical regions, growing seasons, etc. (secondary conditions) are not always correctly predicted by the primary model due to different olive oil and/or adulterant compositions stemming from secondary conditions not matching the primary conditions. Three Tikhonov regularization (TR) variants are used in this paper to allow adulterant (sunflower oil) concentration predictions in samples from geographical regions not part of the original primary calibration domain. Of the three TR variants, ridge regression with an additional 2-norm penalty provides the smallest validation sample prediction errors. Although the paper reports on using TR for model updating to predict adulterant oil concentration, the methods should also be applicable to updating models distinguishing adulterated samples from pure extra virgin olive oil. Additionally, the approaches are general and can be used with other spectroscopic methods and adulterants as well as with other agriculture products.

One-Dimensional Transport with Inflow and Storage (OTIS): A Solute Transport Model for Streams and Rivers

USGS Publications Warehouse

Runkel, Robert L.

1998-01-01

OTIS is a mathematical simulation model used to characterize the fate and transport of water-borne solutes in streams and rivers. The governing equation underlying the model is the advection-dispersion equation with additional terms to account for transient storage, lateral inflow, first-order decay, and sorption. This equation and the associated equations describing transient storage and sorption are solved using a Crank-Nicolson finite-difference solution. OTIS may be used in conjunction with data from field-scale tracer experiments to quantify the hydrologic parameters affecting solute transport. This application typically involves a trial-and-error approach wherein parameter estimates are adjusted to obtain an acceptable match between simulated and observed tracer concentrations. Additional applications include analyses of nonconservative solutes that are subject to sorption processes or first-order decay. OTIS-P, a modified version of OTIS, couples the solution of the governing equation with a nonlinear regression package. OTIS-P determines an optimal set of parameter estimates that minimize the squared differences between the simulated and observed concentrations, thereby automating the parameter estimation process. This report details the development and application of OTIS and OTIS-P. Sections of the report describe model theory, input/output specifications, sample applications, and installation instructions.

A Landsat-based model for retrieving total suspended solids concentration of estuaries and coasts in China

NASA Astrophysics Data System (ADS)

Wang, Chongyang; Chen, Shuisen; Li, Dan; Wang, Danni; Liu, Wei; Yang, Ji

2017-11-01

Retrieving total suspended solids (TSS) concentration accurately is essential for sustainable management of estuaries and coasts, which plays a key role in the interaction between hydrosphere, pedosphere and atmosphere. Although many TSS retrieval models have been published, the general inversion method that is applicable to different field conditions is still under research. In order to obtain a TSS remote sensing model that is suitable for estimating TSS concentrations with wide range in estuaries and coasts by Landsat imagery, after reviewing a number of Landsat-based TSS retrieval models and improving a comparatively better one among them, this study developed a quadratic model using the ratio of logarithmic transformation of red band and near-infrared band and logarithmic transformation of TSS concentration (QRLTSS) based on 119 in situ samples collected in 2006-2013 from five regions of China. It was found that the QRLTSS model works well and shows a satisfactory performance. The QRLTSS model based on Landsat TM (Thematic Mapper), ETM+ (Enhanced Thematic Mapper Plus) and OLI (Operational Land Imager) sensors explained about 72 % of the TSS concentration variation (TSS: 4.3-577.2 mg L-1, N = 84, P value < 0.001) and had an acceptable validation accuracy (TSS: 4.5-474 mg L-1, root mean squared error (RMSE) ≤ 25 mg L-1, N = 35). In addition, a threshold method of red-band reflectance (OLI: 0.032, ETM+ and TM: 0.031) was proposed to solve the two-valued issue of the QRLTSS model and to retrieve TSS concentration from Landsat imagery. After a 6S model-based atmospheric correction of Landsat OLI and ETM+ imagery, the TSS concentrations of three regions (Moyangjiang River estuary, Pearl River estuary and Hanjiang River estuary) in Guangdong Province in China were mapped by the QRLTSS model. The results indicated that TSS concentrations in the three estuaries showed large variation ranging from 0.295 to 370.4 mg L-1. Meanwhile we found that TSS concentrations retrieved from Landsat imagery showed good validation accuracies with the synchronous water samples (TSS: 7-160 mg L-1, RMSE: 11.06 mg L-1, N = 22). The further validation from EO-1 Hyperion imagery also showed good performance (in situ synchronous measurement of TSS: 106-220.7 mg L-1, RMSE: 26.66 mg L-1, N = 13) of the QRLTSS model for the area of high TSS concentrations in the Lingding Bay of the Pearl River estuary. Evidently, the QRLTSS model is potentially applied to simulate high-dynamic TSS concentrations of other estuaries and coasts by Landsat imagery, improving the understanding of the spatial and temporal variation of TSS concentrations on regional and global scales. Furthermore, the QRLTSS model can be optimized to establish a regional or unified TSS retrieval model of estuaries and coasts in the world for different satellite sensors with medium- and high-resolution similar to Landsat TM, ETM+ and OLI sensors or with similar red bands and near-infrared bands, such as ALI, HJ-1 A and B, LISS, CBERS, ASTER, ALOS, RapidEye, Kanopus-V, and GF.

Characterizing near-road air pollution using local-scale emission and dispersion models and validation against in-situ measurements

NASA Astrophysics Data System (ADS)

Wang, An; Fallah-Shorshani, Masoud; Xu, Junshi; Hatzopoulou, Marianne

2016-10-01

Near-road concentrations of nitrogen dioxide (NO2), a known marker of traffic-related air pollution, were simulated along a busy urban corridor in Montreal, Quebec using a combination of microscopic traffic simulation, instantaneous emission modeling, and air pollution dispersion. In order to calibrate and validate the model, a data collection campaign was designed. For this purpose, measurements of NO2 were conducted mid-block along four segments of the corridor throughout a four-week campaign conducted between March and April 2015. The four segments were chosen to be consecutive and yet exhibiting variability in road configuration and built environment characteristics. Roadside NO2 measurements were also paired with on-site and fixed-station meteorological data. In addition, traffic volumes, composition, and routing decisions were collected using video-cameras located at upstream and downstream intersections. Dispersion of simulated emissions was conducted for eight time slots and under a range of meteorological conditions using three different models with vastly different dispersion algorithms (OSPM, CALINE 4, and SIRANE). The three models exhibited poor correlation with near-road NO2 concentrations and were better able to simulate average concentrations occurring along the roadways rather than the range of concentrations measured under diverse meteorological and traffic conditions. As hypothesized, the model SIRANE that can handle a street canyon configuration was the most sensitive to the built environment especially to the presence of tall buildings around the road. In contrast, CALINE exhibited the lowest sensitivity to the built environment.

Antibiotic-induced population fluctuations and stochastic clearance of bacteria

PubMed Central

Le, Dai; Şimşek, Emrah; Chaudhry, Waqas

2018-01-01

Effective antibiotic use that minimizes treatment failures remains a challenge. A better understanding of how bacterial populations respond to antibiotics is necessary. Previous studies of large bacterial populations established the deterministic framework of pharmacodynamics. Here, characterizing the dynamics of population extinction, we demonstrated the stochastic nature of eradicating bacteria with antibiotics. Antibiotics known to kill bacteria (bactericidal) induced population fluctuations. Thus, at high antibiotic concentrations, the dynamics of bacterial clearance were heterogeneous. At low concentrations, clearance still occurred with a non-zero probability. These striking outcomes of population fluctuations were well captured by our probabilistic model. Our model further suggested a strategy to facilitate eradication by increasing extinction probability. We experimentally tested this prediction for antibiotic-susceptible and clinically-isolated resistant bacteria. This new knowledge exposes fundamental limits in our ability to predict bacterial eradication. Additionally, it demonstrates the potential of using antibiotic concentrations that were previously deemed inefficacious to eradicate bacteria. PMID:29508699

Scientific white paper on concentration-QTc modeling.

PubMed

Garnett, Christine; Bonate, Peter L; Dang, Qianyu; Ferber, Georg; Huang, Dalong; Liu, Jiang; Mehrotra, Devan; Riley, Steve; Sager, Philip; Tornoe, Christoffer; Wang, Yaning

2018-06-01

The International Council for Harmonisation revised the E14 guideline through the questions and answers process to allow concentration-QTc (C-QTc) modeling to be used as the primary analysis for assessing the QTc interval prolongation risk of new drugs. A well-designed and conducted QTc assessment based on C-QTc modeling in early phase 1 studies can be an alternative approach to a thorough QT study for some drugs to reliably exclude clinically relevant QTc effects. This white paper provides recommendations on how to plan and conduct a definitive QTc assessment of a drug using C-QTc modeling in early phase clinical pharmacology and thorough QT studies. Topics included are: important study design features in a phase 1 study; modeling objectives and approach; exploratory plots; the pre-specified linear mixed effects model; general principles for model development and evaluation; and expectations for modeling analysis plans and reports. The recommendations are based on current best modeling practices, scientific literature and personal experiences of the authors. These recommendations are expected to evolve as their implementation during drug development provides additional data and with advances in analytical methodology.

Ambrosia airborne pollen concentration modelling and evaluation over Europe

NASA Astrophysics Data System (ADS)

Hamaoui-Laguel, Lynda; Vautard, Robert; Viovy, Nicolas; Khvorostyanov, Dmitry; Colette, Augustin

2014-05-01

Native from North America, Ambrosia artemisiifolia L. (Common Ragweed) is an invasive annual weed introduced in Europe in the mid-nineteenth century. It has a very high spreading potential throughout Europe and releases very allergenic pollen leading to health problems for sensitive persons. Because of its health effects, it is necessary to develop modelling tools to be able to forecast ambrosia air pollen concentration and to inform allergy populations of allergenic threshold exceedance. This study is realised within the framework of the ATOPICA project (https://www.atopica.eu/) which is designed to provide first steps in tools and estimations of the fate of allergies in Europe due to changes in climate, land use and air quality. To calculate and predict airborne concentrations of ambrosia pollen, a chain of models has been built. Models have been developed or adapted for simulating the phenology (PMP phonological modelling platform), inter-annual production (ORCHIDEE vegetation model), release and airborne processes (CHIMERE chemical transport model) of ragweed pollen. Airborne pollens follow processes similar to air quality pollutants in CHIMERE with some adaptations. The detailed methodology, formulations and input data will be presented. A set of simulations has been performed to simulate airborne concentrations of pollens over long time periods on a large European domain. Hindcast simulations (2000 - 2012) driven by ERA-Interim re-analyses are designed to best simulate past periods airborne pollens. The modelled pollen concentrations are calibrated with observations and validated against additional observations. Then, 20-year long historical simulations (1986 - 2005) are carried out using calibrated ambrosia density distribution and climate model-driven weather in order to serve as a control simulation for future scenarios. By comparison with multi-annual observed daily pollen counts we have shown that the model captures well the gross features of the pollen concentrations found in Europe. The spatial distribution is well captured with correlation equal to 0.7, but the daily variability of pollen counts remains to be improved with correlations varying between 0.1 and 0.75. The model chain captures reasonably well the inter-annual variability of pollen yearly mean concentrations, correlations, even not statistically significant due to the short length of time series, are positive for about 80% of sites. The main uncertainty in ambrosia pollen modelling is linked to the uncertainty in the plant density distribution. Preliminary results of the impact of environmental changes on pollen concentrations in the future will also be shown.

Modeling to Predict Escherichia coli at Presque Isle Beach 2, City of Erie, Erie County, Pennsylvania

USGS Publications Warehouse

Zimmerman, Tammy M.

2008-01-01

The Lake Erie beaches in Pennsylvania are a valuable recreational resource for Erie County. Concentrations of Escherichia coli (E. coli) at monitored beaches in Presque Isle State Park in Erie, Pa., occasionally exceed the single-sample bathing-water standard of 235 colonies per 100 milliliters resulting in potentially unsafe swimming conditions and prompting beach managers to post public advisories or to close beaches to recreation. To supplement the current method for assessing recreational water quality (E. coli concentrations from the previous day), a predictive regression model for E. coli concentrations at Presque Isle Beach 2 was developed from data collected during the 2004 and 2005 recreational seasons. Model output included predicted E. coli concentrations and exceedance probabilities--the probability that E. coli concentrations would exceed the standard. For this study, E. coli concentrations and other water-quality and environmental data were collected during the 2006 recreational season at Presque Isle Beach 2. The data from 2006, an independent year, were used to test (validate) the 2004-2005 predictive regression model and compare the model performance to the current method. Using 2006 data, the 2004-2005 model yielded more correct responses and better predicted exceedances of the standard than the use of E. coli concentrations from the previous day. The differences were not pronounced, however, and more data are needed. For example, the model correctly predicted exceedances of the standard 11 percent of the time (1 out of 9 exceedances that occurred in 2006) whereas using the E. coli concentrations from the previous day did not result in any correctly predicted exceedances. After validation, new models were developed by adding the 2006 data to the 2004-2005 dataset and by analyzing the data in 2- and 3-year combinations. Results showed that excluding the 2004 data (using 2005 and 2006 data only) yielded the best model. Explanatory variables in the 2005-2006 model were log10 turbidity, bird count, and wave height. The 2005-2006 model correctly predicted when the standard would not be exceeded (specificity) with a response of 95.2 percent (178 out of 187 nonexceedances) and correctly predicted when the standard would be exceeded (sensitivity) with a response of 64.3 percent (9 out of 14 exceedances). In all cases, the results from predictive modeling produced higher percentages of correct predictions than using E. coli concentrations from the previous day. Additional data collected each year can be used to test and possibly improve the model. The results of this study will aid beach managers in more rapidly determining when waters are not safe for recreational use and, subsequently, when to close a beach or post an advisory.

Empirical modelling to predict the refractive index of human blood.

PubMed

Yahya, M; Saghir, M Z

2016-02-21

Optical techniques used for the measurement of the optical properties of blood are of great interest in clinical diagnostics. Blood analysis is a routine procedure used in medical diagnostics to confirm a patient's condition. Measuring the optical properties of blood is difficult due to the non-homogenous nature of the blood itself. In addition, there is a lot of variation in the refractive indices reported in the literature. These are the reasons that motivated the researchers to develop a mathematical model that can be used to predict the refractive index of human blood as a function of concentration, temperature and wavelength. The experimental measurements were conducted on mimicking phantom hemoglobin samples using the Abbemat Refractometer. The results analysis revealed a linear relationship between the refractive index and concentration as well as temperature, and a non-linear relationship between refractive index and wavelength. These results are in agreement with those found in the literature. In addition, a new formula was developed based on empirical modelling which suggests that temperature and wavelength coefficients be added to the Barer formula. The verification of this correlation confirmed its ability to determine refractive index and/or blood hematocrit values with appropriate clinical accuracy.

Assessing the impact of fine particulate matter (PM2.5) on respiratory-cardiovascular chronic diseases in the New York City Metropolitan area using Hierarchical Bayesian Model estimates.

PubMed

Weber, Stephanie A; Insaf, Tabassum Z; Hall, Eric S; Talbot, Thomas O; Huff, Amy K

2016-11-01

An enhanced research paradigm is presented to address the spatial and temporal gaps in fine particulate matter (PM 2.5 ) measurements and generate realistic and representative concentration fields for use in epidemiological studies of human exposure to ambient air particulate concentrations. The general approach for research designed to analyze health impacts of exposure to PM 2.5 is to use concentration data from the nearest ground-based air quality monitor(s), which typically have missing data on the temporal and spatial scales due to filter sampling schedules and monitor placement, respectively. To circumvent these data gaps, this research project uses a Hierarchical Bayesian Model (HBM) to generate estimates of PM 2.5 in areas with and without air quality monitors by combining PM 2.5 concentrations measured by monitors, PM 2.5 concentration estimates derived from satellite aerosol optical depth (AOD) data, and Community-Multiscale Air Quality (CMAQ) model predictions of PM 2.5 concentrations. This methodology represents a substantial step forward in the approach for developing representative PM 2.5 concentration datasets to correlate with inpatient hospitalizations and emergency room visits data for asthma and inpatient hospitalizations for myocardial infarction (MI) and heart failure (HF) using case-crossover analysis. There were two key objective of this current study. First was to show that the inputs to the HBM could be expanded to include AOD data in addition to data from PM 2.5 monitors and predictions from CMAQ. The second objective was to determine if inclusion of AOD surfaces in HBM model algorithms results in PM 2.5 air pollutant concentration surfaces which more accurately predict hospital admittance and emergency room visits for MI, asthma, and HF. This study focuses on the New York City, NY metropolitan and surrounding areas during the 2004-2006 time period, in order to compare the health outcome impacts with those from previous studies and focus on any benefits derived from the changes in the HBM model surfaces. Consistent with previous studies, the results show high PM 2.5 exposure is associated with increased risk of asthma, myocardial infarction and heart failure. The estimates derived from concentration surfaces that incorporate AOD had a similar model fit and estimate of risk as compared to those derived from combining monitor and CMAQ data alone. Thus, this study demonstrates that estimates of PM 2.5 concentrations from satellite data can be used to supplement PM 2.5 monitor data in the estimates of risk associated with three common health outcomes. Results from this study were inconclusive regarding the potential benefits derived from adding AOD data to the HBM, as the addition of the satellite data did not significantly increase model performance. However, this study was limited to one metropolitan area over a short two-year time period. The use of next-generation, high temporal and spatial resolution satellite AOD data from geostationary and polar-orbiting satellites is expected to improve predictions in epidemiological studies in areas with fewer pollutant monitors or over wider geographic areas. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Quantification and Statistical Modeling—Part I: Breathing-Zone Concentrations of Monomeric and Polymeric 1,6-Hexamethylene Diisocyanate

PubMed Central

Fent, Kenneth W.; Gaines, Linda G. Trelles; Thomasen, Jennifer M.; Flack, Sheila L.; Ding, Kai; Herring, Amy H.; Whittaker, Stephen G.; Nylander-French, Leena A.

2009-01-01

We conducted a repeated exposure-assessment survey for task-based breathing-zone concentrations (BZCs) of monomeric and polymeric 1,6-hexamethylene diisocyanate (HDI) during spray painting on 47 automotive spray painters from North Carolina and Washington State. We report here the use of linear mixed modeling to identify the primary determinants of the measured BZCs. Both one-stage (N = 98 paint tasks) and two-stage (N = 198 paint tasks) filter sampling was used to measure concentrations of HDI, uretidone, biuret, and isocyanurate. The geometric mean (GM) level of isocyanurate (1410 μg m−3) was higher than all other analytes (i.e. GM < 7.85 μg m−3). The mixed models were unique to each analyte and included factors such as analyte-specific paint concentration, airflow in the paint booth, and sampler type. The effect of sampler type was corroborated by side-by-side one- and two-stage personal air sampling (N = 16 paint tasks). According to paired t-tests, significantly higher concentrations of HDI (P = 0.0363) and isocyanurate (P = 0.0035) were measured using one-stage samplers. Marginal R2 statistics were calculated for each model; significant fixed effects were able to describe 25, 52, 54, and 20% of the variability in BZCs of HDI, uretidone, biuret, and isocyanurate, respectively. Mixed models developed in this study characterize the processes governing individual polyisocyanate BZCs. In addition, the mixed models identify ways to reduce polyisocyanate BZCs and, hence, protect painters from potential adverse health effects. PMID:19622637

Generating false negatives and false positives for As and Mo concentrations in groundwater due to well installation.

PubMed

Wallis, Ilka; Pichler, Thomas

2018-08-01

Groundwater monitoring relies on the acquisition of 'representative' groundwater samples, which should reflect the ambient water quality at a given location. However, drilling of a monitoring well for sample acquisition has the potential to perturb groundwater conditions to a point that may prove to be detrimental to the monitoring objective. Following installation of 20 monitoring wells in close geographic proximity in central Florida, opposing concentration trends for As and Mo were observed. In the first year after well installation As and Mo concentrations increased in some wells by a factor of 2, while in others As and Mo concentrations decreased by a factor of up to 100. Given this relatively short period of time, a natural change in groundwater composition of such magnitude is not expected, leaving well installation itself as the likely cause for the observed concentration changes. Hence, initial concentrations were identified as 'false negatives' if concentrations increased with time or as 'false positives' if concentrations decreased. False negatives were observed if concentrations were already high, i.e., the As or Mo were present at the time of drilling. False positives were observed if concentrations were relatively lower, i.e., As or Mo were present at low concentrations of approximately 1 to 2μg/L before drilling, but then released from the aquifer matrix as a result of drilling. Generally, As and Mo were present in the aquifer matrix in either pyrite or organic matter, both of which are susceptible to dissolution if redox conditions change due to the addition of oxygen. Thus, introduction of an oxidant into an anoxic aquifer through use of an oxygen saturated drilling fluid served as the conceptual model for the trends where concentrations decreased with time. Mixing between drilling fluid and groundwater (i.e., dilution) was used as the conceptual model for scenarios where increasing trends were observed. Conceptual models were successfully tested through formulation and application of data-driven reactive transport models, using the USGS code MODFLOW in conjunction with the reactive multicomponent transport code PHT3D. Copyright © 2018 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Fan; Parker, Jack C.; Brooks, Scott C

This study investigated sorption of uranium and technetium onto aluminum and iron hydroxides during titration of a contaminated groundwater using both Na hydroxide and carbonate as titrants. The contaminated groundwater has a low pH of 3.8 and high concentrations of NO3-, SO42-, Al, Ca, Mg, Mn, trace metals such as Ni and Co, and radionuclides such as U and Tc. During titration, most Al and Fe were precipitated out at pH above ~4.5. U as well as Tc was found to be removed from aqueous phase at pH below ~5.5, but to some extent released at higher pH values. Anmore » earlier geochemical equilibrium reaction path model that considered aqueous complexation and precipitation/dissolution reactions predicted mineral precipitation and adequately described concentration variations of Al, Fe and some other metal cations, but failed to predict sulfate, U and Tc concentrations during titration. Previous studies have shown that Fe- and Al-oxyhydroxides strongly sorb dissolved sulfate, U and Tc species. Therefore, an anion exchange model was developed for the sorption of sulfate, U and Tc onto Al and Fe hydroxides. With the additional consideration of the anion exchange reactions, concentration profiles of sulfate, U and Tc were more accurately predicted. Results of this study indicate that consideration of complex reactions such as sorption/desorption on mixed mineral phases, in addition to hydrolysis and precipitation, could improve the prediction of various contaminants during pre- and post-groundwater treatment practices.« less

Toxic metals in Venics lagoon sediments: Model, observation, an possible removal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Basu, A.; Molinaroli, E.

1994-11-01

We have modeled the distribution of nine toxic metals in the surface sediments from 163 stations in the Venice lagoon using published data. Three entrances from the Adriatic Sea control the circulation in the lagoon and divide it into three basins. We assume, for purposes of modeling, that Porto Marghera at the head of the Industrial Zone area is the single source of toxic metals in the Venice lagoon. In a standing body of lagoon water, concentration of pollutants at distance x from the source (C{sub 0}) may be given by C=C{sub 0}e{sup -kx} where k is the rate constantmore » of dispersal. We calculated k empirically using concentrations at the source, and those farthest from it, that is the end points of the lagoon. Average k values (ppm/km) in the lagoon are: Zn 0.165, Cd 0.116, Hg 0.110, Cu 0.105, Co 0.072, Pb 0.058, Ni 0.008, Cr (0.011) and Fe (0.018 percent/km), and they have complex distributions. Given the k values, concentration at source (C{sub 0}), and the distance x of any point in the lagoon from the source, we have calculated the model concentrations of the nine metals at each sampling station. Tides, currents, floor morphology, additional sources, and continued dumping perturb model distributions causing anomalies (observed minus model concentrations). Positive anomalies are found near the source, where continued dumping perturbs initial boundary conditions, and in areas of sluggish circulation. Negative anomalies are found in areas with strong currents that may flush sediments out of the lagoon. We have thus identified areas in the lagoon where higher rate of sediment removal and exchange may lesson pollution. 41 refs., 4 figs., 3 tabs.« less

Modeling lead concentration in drinking water of residential plumbing pipes and hot water tanks.

PubMed

Chowdhury, Shakhawat; Kabir, Fayzul; Mazumder, Mohammad Abu Jafar; Zahir, Md Hasan

2018-09-01

Drinking water is a potential source of exposure to lead (Pb), which can pose risk to humans. The regulatory agencies often monitor Pb in water treatment plants (WTP) and/or water distribution systems (WDS). However, people are exposed to tap water inside the house while water may stay in the plumbing premise for several hours prior to reaching the tap. Depending on stagnation period and plumbing premise, concentrations of Pb in tap water can be significantly higher than the WDS leading to higher intake of Pb than the values from WDS or WTP. In this study, concentrations of Pb and water quality parameters were investigated in WDS, plumbing pipe (PP) and hot water tanks (HWT) for 7months. The samples were collected and analyzed on bi-weekly basis for 7 times a day. Several linear, non-linear and neural network models were developed for predicting Pb in PP and HWT. The models were validated using the additional data, which were not used for model development. The concentrations of Pb in PP and HWT were 1-1.17 and 1-1.21 times the Pb in WDS respectively. Concentrations of Pb were higher in summer than winter. The models showed moderate to excellent performance (R 2 =0.85-0.99) in predicting Pb in PP and HWT. The correlation coefficients (r) with the validation data were in the ranges of 0.76-0.90 and 0.97-0.99 for PP and HWT respectively. The models can be used for predicting Pb in tap water, which can assist to better protect the humans. Copyright © 2018. Published by Elsevier B.V.

Experimental investigation and computational modeling of hot filament diamond chemical vapor deposition

NASA Astrophysics Data System (ADS)

Zumbach, Volker; Schäfer, Jörg; Tobai, Jens; Ridder, Michael; Dreier, Thomas; Schaich, Thomas; Wolfrum, Jürgen; Ruf, Bernhard; Behrendt, Frank; Deutschman, Olaf; Warnatz, Jürgen

1997-10-01

A joint investigation has been undertaken of the gas-phase chemistry taking place in a hot-filament chemical vapor-deposition (HFCVD) process for diamond synthesis on silica surfaces by a detailed comparison of numerical modeling and experimental results. Molecular beam sampling using quadrupole mass spectroscopy and resonance-enhanced multiphoton ionization time of flight mass spectroscopy (REMPI-TOF-MS) has been used to determine absolute concentrations of stable hydrocarbons and radicals. Resulting species of a CH4/H2, a CH4/D2 (both 0.5%/99.5%) and a C2H2/H2 (0.25%/99.75%) feedgas mixture were investigated for varying filament and substrate temperatures. Spatially resolved temperature profiles at various substrate temperatures, obtained from coherent anti-Stokes Raman spectroscopy (CARS) of hydrogen, are used as input parameters for the numerical code to reproduce hydrogen atom, methyl radical, methane, acetylene, and ethylene concentration profiles in the boundary layer of the substrate. In addition, the concentration of vibrationally excited hydrogen is determined by CARS. Results reveal only qualitative agreement between measured data and simulations, concerning concentrations of stable species and radicals probed near the surface, on filament and substrate temperature dependence, respectively. Hydrogen and deuterium experiments show similar behaviour for all species. In the case of CH4 as feedgas the model describes measured concentration profiles of CH3, CH4, and C2H2 qualitatively well. Large differences between model and experiment occur for hydrogen atoms (factor of 2) and C2H4 (factor of 3). For acetylene as feedgas the model is not able to give any predictions because no conversion of C2H2 is seen in the model in contrast to the experiment.

Quantitative analysis of essential oils in perfume using multivariate curve resolution combined with comprehensive two-dimensional gas chromatography.

PubMed

de Godoy, Luiz Antonio Fonseca; Hantao, Leandro Wang; Pedroso, Marcio Pozzobon; Poppi, Ronei Jesus; Augusto, Fabio

2011-08-05

The use of multivariate curve resolution (MCR) to build multivariate quantitative models using data obtained from comprehensive two-dimensional gas chromatography with flame ionization detection (GC×GC-FID) is presented and evaluated. The MCR algorithm presents some important features, such as second order advantage and the recovery of the instrumental response for each pure component after optimization by an alternating least squares (ALS) procedure. A model to quantify the essential oil of rosemary was built using a calibration set containing only known concentrations of the essential oil and cereal alcohol as solvent. A calibration curve correlating the concentration of the essential oil of rosemary and the instrumental response obtained from the MCR-ALS algorithm was obtained, and this calibration model was applied to predict the concentration of the oil in complex samples (mixtures of the essential oil, pineapple essence and commercial perfume). The values of the root mean square error of prediction (RMSEP) and of the root mean square error of the percentage deviation (RMSPD) obtained were 0.4% (v/v) and 7.2%, respectively. Additionally, a second model was built and used to evaluate the accuracy of the method. A model to quantify the essential oil of lemon grass was built and its concentration was predicted in the validation set and real perfume samples. The RMSEP and RMSPD obtained were 0.5% (v/v) and 6.9%, respectively, and the concentration of the essential oil of lemon grass in perfume agreed to the value informed by the manufacturer. The result indicates that the MCR algorithm is adequate to resolve the target chromatogram from the complex sample and to build multivariate models of GC×GC-FID data. Copyright © 2011 Elsevier B.V. All rights reserved.

PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

USGS Publications Warehouse

Parkhurst, David L.; Wissmeier, Laurin

2015-01-01

PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst–Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants.PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.

Association of daily asthma emergency department visits and hospital admissions with ambient air pollutants among the pediatric Medicaid population in Detroit: time-series and time-stratified case-crossover analyses with threshold effects.

PubMed

Li, Shi; Batterman, Stuart; Wasilevich, Elizabeth; Wahl, Robert; Wirth, Julie; Su, Feng-Chiao; Mukherjee, Bhramar

2011-11-01

Asthma morbidity has been associated with ambient air pollutants in time-series and case-crossover studies. In such study designs, threshold effects of air pollutants on asthma outcomes have been relatively unexplored, which are of potential interest for exploring concentration-response relationships. This study analyzes daily data on the asthma morbidity experienced by the pediatric Medicaid population (ages 2-18 years) of Detroit, Michigan and concentrations of pollutants fine particles (PM2.5), CO, NO2 and SO2 for the 2004-2006 period, using both time-series and case-crossover designs. We use a simple, testable and readily implementable profile likelihood-based approach to estimate threshold parameters in both designs. Evidence of significant increases in daily acute asthma events was found for SO2 and PM2.5, and a significant threshold effect was estimated for PM2.5 at 13 and 11 μg m(-3) using generalized additive models and conditional logistic regression models, respectively. Stronger effect sizes above the threshold were typically noted compared to standard linear relationship, e.g., in the time series analysis, an interquartile range increase (9.2 μg m(-3)) in PM2.5 (5-day-moving average) had a risk ratio of 1.030 (95% CI: 1.001, 1.061) in the generalized additive models, and 1.066 (95% CI: 1.031, 1.102) in the threshold generalized additive models. The corresponding estimates for the case-crossover design were 1.039 (95% CI: 1.013, 1.066) in the conditional logistic regression, and 1.054 (95% CI: 1.023, 1.086) in the threshold conditional logistic regression. This study indicates that the associations of SO2 and PM2.5 concentrations with asthma emergency department visits and hospitalizations, as well as the estimated PM2.5 threshold were fairly consistent across time-series and case-crossover analyses, and suggests that effect estimates based on linear models (without thresholds) may underestimate the true risk. Copyright © 2011 Elsevier Inc. All rights reserved.

Modeling sediment concentration of rill flow

NASA Astrophysics Data System (ADS)

Yang, Daming; Gao, Peiling; Zhao, Yadong; Zhang, Yuhang; Liu, Xiaoyuan; Zhang, Qingwen

2018-06-01

Accurate estimation of sediment concentration is essential to establish physically-based erosion models. The objectives of this study were to evaluate the effects of flow discharge (Q), slope gradient (S), flow velocity (V), shear stress (τ), stream power (ω) and unit stream power (U) on sediment concentration. Laboratory experiments were conducted using a 10 × 0.1 m rill flume under four flow discharges (2, 4, 8 and 16 L min-1), and five slope gradients (5°, 10°, 15°, 20° and 25°). The results showed that the measured sediment concentration varied from 87.08 to 620.80 kg m-3 with a mean value of 343.13 kg m-3. Sediment concentration increased as a power function with flow discharge and slope gradient, with R2 = 0.975 and NSE = 0.945. The sediment concentration was more sensitive to slope gradient than to flow discharge. The sediment concentration was well predicted by unit stream power (R2 = 0.937, NSE = 0.865), whereas less satisfactorily by flow velocity (R2 = 0.470, NSE = 0.539) and stream power (R2 = 0.773, NSE = 0.732). In addition, using the equations to simulate the measured sediment concentration of other studies, the result further indicated that slope gradient, flow discharge and unit stream power were good predictors of sediment concentration. In general, slope gradient, flow discharge and unit stream power seem to be the preferred predictors for estimating sediment concentration.

Assessment of combined antiandrogenic effects of binary parabens mixtures in a yeast-based reporter assay.

PubMed

Ma, Dehua; Chen, Lujun; Zhu, Xiaobiao; Li, Feifei; Liu, Cong; Liu, Rui

2014-05-01

To date, toxicological studies of endocrine disrupting chemicals (EDCs) have typically focused on single chemical exposures and associated effects. However, exposure to EDCs mixtures in the environment is common. Antiandrogens represent a group of EDCs, which draw increasing attention due to their resultant demasculinization and sexual disruption of aquatic organisms. Although there are a number of in vivo and in vitro studies investigating the combined effects of antiandrogen mixtures, these studies are mainly on selected model compounds such as flutamide, procymidone, and vinclozolin. The aim of the present study is to investigate the combined antiandrogenic effects of parabens, which are widely used antiandrogens in industrial and domestic commodities. A yeast-based human androgen receptor (hAR) assay (YAS) was applied to assess the antiandrogenic activities of n-propylparaben (nPrP), iso-propylparaben (iPrP), methylparaben (MeP), and 4-n-pentylphenol (PeP), as well as the binary mixtures of nPrP with each of the other three antiandrogens. All of the four compounds could exhibit antiandrogenic activity via the hAR. A linear interaction model was applied to quantitatively analyze the interaction between nPrP and each of the other three antiandrogens. The isoboles method was modified to show the variation of combined effects as the concentrations of mixed antiandrogens were changed. Graphs were constructed to show isoeffective curves of three binary mixtures based on the fitted linear interaction model and to evaluate the interaction of the mixed antiandrogens (synergism or antagonism). The combined effect of equimolar combinations of the three mixtures was also considered with the nonlinear isoboles method. The main effect parameters and interaction effect parameters in the linear interaction models of the three mixtures were different from zero. The results showed that any two antiandrogens in their binary mixtures tended to exert equal antiandrogenic activity in the linear concentration ranges. The antiandrogenicity of the binary mixture and the concentration of nPrP were fitted to a sigmoidal model if the concentrations of the other antiandrogens (iPrP, MeP, and PeP) in the mixture were lower than the AR saturation concentrations. Some concave isoboles above the additivity line appeared in all the three mixtures. There were some synergistic effects of the binary mixture of nPrP and MeP at low concentrations in the linear concentration ranges. Interesting, when the antiandrogens concentrations approached the saturation, the interaction between chemicals were antagonistic for all the three mixtures tested. When the toxicity of the three mixtures was assessed using nonlinear isoboles, only antagonism was observed for equimolar combinations of nPrP and iPrP as the concentrations were increased from the no-observed-effect-concentration (NOEC) to effective concentration of 80%. In addition, the interactions were changed from synergistic to antagonistic as effective concentrations were increased in the equimolar combinations of nPrP and MeP, as well as nPrP and PeP. The combined effects of three binary antiandrogens mixtures in the linear ranges were successfully evaluated by curve fitting and isoboles. The combined effects of specific binary mixtures varied depending on the concentrations of the chemicals in the mixtures. At low concentrations in the linear concentration ranges, there was synergistic interaction existing in the binary mixture of nPrP and MeP. The interaction tended to be antagonistic as the antiandrogens approached saturation concentrations in mixtures of nPrP with each of the other three antiandrogens. The synergistic interaction was also found in the equimolar combinations of nPrP and MeP, as well as nPrP and PeP, at low concentrations with another method of nonlinear isoboles. The mixture activities of binary antiandrogens had a tendency towards antagonism at high concentrations and synergism at low concentrations.

Probability of Detection (POD) as a statistical model for the validation of qualitative methods.

PubMed

Wehling, Paul; LaBudde, Robert A; Brunelle, Sharon L; Nelson, Maria T

2011-01-01

A statistical model is presented for use in validation of qualitative methods. This model, termed Probability of Detection (POD), harmonizes the statistical concepts and parameters between quantitative and qualitative method validation. POD characterizes method response with respect to concentration as a continuous variable. The POD model provides a tool for graphical representation of response curves for qualitative methods. In addition, the model allows comparisons between candidate and reference methods, and provides calculations of repeatability, reproducibility, and laboratory effects from collaborative study data. Single laboratory study and collaborative study examples are given.

Metabolomics reveals differences in postprandial responses to breads and fasting metabolic characteristics associated with postprandial insulin demand in postmenopausal women.

PubMed

Moazzami, Ali A; Shrestha, Aahana; Morrison, David A; Poutanen, Kaisa; Mykkänen, Hannu

2014-06-01

Changes in serum metabolic profile after the intake of different food products (e.g., bread) can provide insight into their interaction with human metabolism. Postprandial metabolic responses were compared after the intake of refined wheat (RWB), whole-meal rye (WRB), and refined rye (RRB) breads. In addition, associations between the metabolic profile in fasting serum and the postprandial concentration of insulin in response to different breads were investigated. Nineteen postmenopausal women with normal fasting glucose and normal glucose tolerance participated in a randomized, controlled, crossover meal study. The test breads, RWB (control), RRB, and WRB, providing 50 g of available carbohydrate, were each served as a single meal. The postprandial metabolic profile was measured using nuclear magnetic resonance and targeted LC-mass spectrometry and was compared between different breads using ANOVA and multivariate models. Eight amino acids had a significant treatment effect (P < 0.01) and a significant treatment × time effect (P < 0.05). RWB produced higher postprandial concentrations of leucine (geometric mean: 224; 95% CI: 196, 257) and isoleucine (mean ± SD: 111 ± 31.5) compared with RRB (geometric mean: 165; 95% CI: 147, 186; mean ± SD: 84.2 ± 22.9) and WRB (geometric mean: 190; 95% CI: 174, 207; mean ± SD: 95.8 ± 17.3) at 60 min respectively (P < 0.001). In addition, 2 metabolic subgroups were identified using multivariate models based on the association between fasting metabolic profile and the postprandial concentration of insulin. Women with higher fasting concentrations of leucine and isoleucine and lower fasting concentrations of sphingomyelins and phosphatidylcholines had higher insulin responses despite similar glucose concentration after all kinds of bread (cross-validated ANOVA, P = 0.048). High blood concentration of branched-chain amino acids, i.e., leucine and isoleucine, has been associated with the increased risk of diabetes, which suggests that additional consideration should be given to bread proteins in understanding the beneficial health effects of different kinds of breads. The present study suggests that the fasting metabolic profile can be used to characterize the postprandial insulin demand in individuals with normal glucose metabolism that can be used for establishing strategies for the stratification of individuals in personalized nutrition. © 2014 American Society for Nutrition.

Examining the impacts of increased corn production on groundwater quality using a coupled modeling system.

PubMed

Garcia, Valerie; Cooter, Ellen; Crooks, James; Hinckley, Brian; Murphy, Mark; Xing, Xiangnan

2017-05-15

This study demonstrates the value of a coupled chemical transport modeling system for investigating groundwater nitrate contamination responses associated with nitrogen (N) fertilizer application and increased corn production. The coupled Community Multiscale Air Quality Bidirectional and Environmental Policy Integrated Climate modeling system incorporates agricultural management practices and N exchange processes between the soil and atmosphere to estimate levels of N that may volatilize into the atmosphere, re-deposit, and seep or flow into surface and groundwater. Simulated values from this modeling system were used in a land-use regression model to examine associations between groundwater nitrate-N measurements and a suite of factors related to N fertilizer and groundwater nitrate contamination. Multi-variable modeling analysis revealed that the N-fertilizer rate (versus total) applied to irrigated (versus rainfed) grain corn (versus other crops) was the strongest N-related predictor variable of groundwater nitrate-N concentrations. Application of this multi-variable model considered groundwater nitrate-N concentration responses under two corn production scenarios. Findings suggest that increased corn production between 2002 and 2022 could result in 56% to 79% increase in areas vulnerable to groundwater nitrate-N concentrations ≥5mg/L. These above-threshold areas occur on soils with a hydraulic conductivity 13% higher than the rest of the domain. Additionally, the average number of animal feeding operations (AFOs) for these areas was nearly 5 times higher, and the mean N-fertilizer rate was 4 times higher. Finally, we found that areas prone to high groundwater nitrate-N concentrations attributable to the expansion scenario did not occur in new grid cells of irrigated grain-corn croplands, but were clustered around areas of existing corn crops. This application demonstrates the value of the coupled modeling system in developing spatially refined multi-variable models to provide information for geographic locations lacking complete observational data; and in projecting possible groundwater nitrate-N concentration outcomes under alternative future crop production scenarios. Published by Elsevier B.V.

Emissions databases for polycyclic aromatic compounds in the Canadian Athabasca oil sands region - development using current knowledge and evaluation with passive sampling and air dispersion modelling data

NASA Astrophysics Data System (ADS)

Qiu, Xin; Cheng, Irene; Yang, Fuquan; Horb, Erin; Zhang, Leiming; Harner, Tom

2018-03-01

Two speciated and spatially resolved emissions databases for polycyclic aromatic compounds (PACs) in the Athabasca oil sands region (AOSR) were developed. The first database was derived from volatile organic compound (VOC) emissions data provided by the Cumulative Environmental Management Association (CEMA) and the second database was derived from additional data collected within the Joint Canada-Alberta Oil Sands Monitoring (JOSM) program. CALPUFF modelling results for atmospheric polycyclic aromatic hydrocarbons (PAHs), alkylated PAHs, and dibenzothiophenes (DBTs), obtained using each of the emissions databases, are presented and compared with measurements from a passive air monitoring network. The JOSM-derived emissions resulted in better model-measurement agreement in the total PAH concentrations and for most PAH species concentrations compared to results using CEMA-derived emissions. At local sites near oil sands mines, the percent error of the model compared to observations decreased from 30 % using the CEMA-derived emissions to 17 % using the JOSM-derived emissions. The improvement at local sites was likely attributed to the inclusion of updated tailings pond emissions estimated from JOSM activities. In either the CEMA-derived or JOSM-derived emissions scenario, the model underestimated PAH concentrations by a factor of 3 at remote locations. Potential reasons for the disagreement include forest fire emissions, re-emissions of previously deposited PAHs, and long-range transport not considered in the model. Alkylated PAH and DBT concentrations were also significantly underestimated. The CALPUFF model is expected to predict higher concentrations because of the limited chemistry and deposition modelling. Thus the model underestimation of PACs is likely due to gaps in the emissions database for these compounds and uncertainties in the methodology for estimating the emissions. Future work is required that focuses on improving the PAC emissions estimation and speciation methodologies and reducing the uncertainties in VOC emissions which are subsequently used in PAC emissions estimation.

Evaluation of Aerosol-cloud Interaction in the GISS Model E Using ARM Observations

NASA Technical Reports Server (NTRS)

DeBoer, G.; Bauer, S. E.; Toto, T.; Menon, Surabi; Vogelmann, A. M.

2013-01-01

Observations from the US Department of Energy's Atmospheric Radiation Measurement (ARM) program are used to evaluate the ability of the NASA GISS ModelE global climate model in reproducing observed interactions between aerosols and clouds. Included in the evaluation are comparisons of basic meteorology and aerosol properties, droplet activation, effective radius parameterizations, and surface-based evaluations of aerosol-cloud interactions (ACI). Differences between the simulated and observed ACI are generally large, but these differences may result partially from vertical distribution of aerosol in the model, rather than the representation of physical processes governing the interactions between aerosols and clouds. Compared to the current observations, the ModelE often features elevated droplet concentrations for a given aerosol concentration, indicating that the activation parameterizations used may be too aggressive. Additionally, parameterizations for effective radius commonly used in models were tested using ARM observations, and there was no clear superior parameterization for the cases reviewed here. This lack of consensus is demonstrated to result in potentially large, statistically significant differences to surface radiative budgets, should one parameterization be chosen over another.

A predictive estimation method for carbon dioxide transport by data-driven modeling with a physically-based data model.

PubMed

Jeong, Jina; Park, Eungyu; Han, Weon Shik; Kim, Kue-Young; Jun, Seong-Chun; Choung, Sungwook; Yun, Seong-Taek; Oh, Junho; Kim, Hyun-Jun

2017-11-01

In this study, a data-driven method for predicting CO 2 leaks and associated concentrations from geological CO 2 sequestration is developed. Several candidate models are compared based on their reproducibility and predictive capability for CO 2 concentration measurements from the Environment Impact Evaluation Test (EIT) site in Korea. Based on the data mining results, a one-dimensional solution of the advective-dispersive equation for steady flow (i.e., Ogata-Banks solution) is found to be most representative for the test data, and this model is adopted as the data model for the developed method. In the validation step, the method is applied to estimate future CO 2 concentrations with the reference estimation by the Ogata-Banks solution, where a part of earlier data is used as the training dataset. From the analysis, it is found that the ensemble mean of multiple estimations based on the developed method shows high prediction accuracy relative to the reference estimation. In addition, the majority of the data to be predicted are included in the proposed quantile interval, which suggests adequate representation of the uncertainty by the developed method. Therefore, the incorporation of a reasonable physically-based data model enhances the prediction capability of the data-driven model. The proposed method is not confined to estimations of CO 2 concentration and may be applied to various real-time monitoring data from subsurface sites to develop automated control, management or decision-making systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Regional variability among nonlinear chlorophyll-phosphorus relationships in lakes

USGS Publications Warehouse

Filstrup, Christopher T.; Wagner, Tyler; Soranno, Patricia A.; Stanley, Emily H.; Stow, Craig A.; Webster, Katherine E.; Downing, John A.

2014-01-01

The relationship between chlorophyll a (Chl a) and total phosphorus (TP) is a fundamental relationship in lakes that reflects multiple aspects of ecosystem function and is also used in the regulation and management of inland waters. The exact form of this relationship has substantial implications on its meaning and its use. We assembled a spatially extensive data set to examine whether nonlinear models are a better fit for Chl a—TP relationships than traditional log-linear models, whether there were regional differences in the form of the relationships, and, if so, which regional factors were related to these differences. We analyzed a data set from 2105 temperate lakes across 35 ecoregions by fitting and comparing two different nonlinear models and one log-linear model. The two nonlinear models fit the data better than the log-linear model. In addition, the parameters for the best-fitting model varied among regions: the maximum and lower Chl aasymptotes were positively and negatively related to percent regional pasture land use, respectively, and the rate at which chlorophyll increased with TP was negatively related to percent regional wetland cover. Lakes in regions with more pasture fields had higher maximum chlorophyll concentrations at high TP concentrations but lower minimum chlorophyll concentrations at low TP concentrations. Lakes in regions with less wetland cover showed a steeper Chl a—TP relationship than wetland-rich regions. Interpretation of Chl a—TP relationships depends on regional differences, and theory and management based on a monolithic relationship may be inaccurate.

Urban dust in the Guanzhong basin of China, part II: A case study of urban dust pollution using the WRF-Dust model.

PubMed

Li, Nan; Long, Xin; Tie, Xuexi; Cao, Junji; Huang, Rujin; Zhang, Rong; Feng, Tian; Liu, Suixin; Li, Guohui

2016-01-15

We developed a regional dust dynamical model (WRF-Dust) to simulate surface dust concentrations in the Guanzhong (GZ) basin of China during two typical dust cases (19th Aug. and 26th Nov., 2013), and compared model results with the surface measurements at 17 urban and rural sites. The important improvement of the model is to employ multiple high-resolution (0.5-500 m) remote sensing data to construct dust sources. The new data include the geographic information of constructions, croplands, and barrens over the GZ basin in summer and winter of 2013. For the first time, detailed construction dust emissions have been introduced in a regional dust model in large cities of China. Our results show that by including the detailed dust sources, model performance at simulating dust pollutions in the GZ basin is significantly improved. For example, the simulated dust concentration average for the 17 sites increases from 28 μg m(-3) to 59 μg m(-3), closing to the measured concentration of 66 μg m(-3). In addition, the correlation coefficient (r) between the calculated and measured dust concentrations is also improved from 0.17 to 0.57, suggesting that our model better presents the spatial variation. Further analysis shows that urban construction activities are the crucial source in controlling urban dust pollutions. It should be considered by policy makers for mitigating particulate air pollution in many Chinese cities. Copyright © 2015 Elsevier B.V. All rights reserved.

PCB concentrations of lake whitefish (Coregonus clupeaformis) vary by sex

USGS Publications Warehouse

Madenjian, Charles P.; Ebener, Mark P.; Sepulveda, Maria S.

2015-01-01

We determined whole-fish polychlorinated biphenyl (PCB) concentrations in 26 female lake whitefish (Coregonus clupeaformis) and 34 male lake whitefish from northern Lake Huron. In 5 of the 26 female lake whitefish, we also determined PCB concentrations in the somatic tissue and ovaries. In addition, bioenergetics modeling was used to determine the contribution of the growth dilution effect to the observed difference in PCB concentrations between the sexes. Whole-fish PCB concentrations for females and males averaged 60 ng/g and 80 ng/g, respectively; thus males were 34% higher in PCB concentration compared with females. Based on the PCB determinations in the somatic tissue and ovaries, we predicted that PCB concentration of females would increase by 2.5%, on average, immediately after spawning due to release of eggs. Thus, the change in PCB concentration due to release of eggs did not explain, to any degree, the higher PCB concentrations observed in males compared with females. Bioenergetics modeling results indicated that the growth dilution effect could account for males being only 0.7% higher in PCB concentration compared with females. Thus, the growth dilution effect contributed very little to the observed difference in PCB concentrations between the sexes. We conclude that males were higher than females in PCB concentration most likely due to a higher rate of energy expenditure, stemming from greater activity and a greater resting metabolic rate. A higher rate of energy expenditure leads to a higher rate of food consumption, which, in turn, leads to a higher PCB accumulation rate.

Ratio of sequential chromatograms for quantitative analysis and peak deconvolution: Application to standard addition method and process monitoring

DOE Office of Scientific and Technical Information (OSTI.GOV)

Synovec, R.E.; Johnson, E.L.; Bahowick, T.J.

1990-08-01

This paper describes a new technique for data analysis in chromatography, based on taking the point-by-point ratio of sequential chromatograms that have been base line corrected. This ratio chromatogram provides a robust means for the identification and the quantitation of analytes. In addition, the appearance of an interferent is made highly visible, even when it coelutes with desired analytes. For quantitative analysis, the region of the ratio chromatogram corresponding to the pure elution of an analyte is identified and is used to calculate a ratio value equal to the ratio of concentrations of the analyte in sequential injections. For themore » ratio value calculation, a variance-weighted average is used, which compensates for the varying signal-to-noise ratio. This ratio value, or equivalently the percent change in concentration, is the basis of a chromatographic standard addition method and an algorithm to monitor analyte concentration in a process stream. In the case of overlapped peaks, a spiking procedure is used to calculate both the original concentration of an analyte and its signal contribution to the original chromatogram. Thus, quantitation and curve resolution may be performed simultaneously, without peak modeling or curve fitting. These concepts are demonstrated by using data from ion chromatography, but the technique should be applicable to all chromatographic techniques.« less

Spatio-temporal modeling of chronic PM 10 exposure for the Nurses' Health Study

NASA Astrophysics Data System (ADS)

Yanosky, Jeff D.; Paciorek, Christopher J.; Schwartz, Joel; Laden, Francine; Puett, Robin; Suh, Helen H.

2008-06-01

Chronic epidemiological studies of airborne particulate matter (PM) have typically characterized the chronic PM exposures of their study populations using city- or county-wide ambient concentrations, which limit the studies to areas where nearby monitoring data are available and which ignore within-city spatial gradients in ambient PM concentrations. To provide more spatially refined and precise chronic exposure measures, we used a Geographic Information System (GIS)-based spatial smoothing model to predict monthly outdoor PM10 concentrations in the northeastern and midwestern United States. This model included monthly smooth spatial terms and smooth regression terms of GIS-derived and meteorological predictors. Using cross-validation and other pre-specified selection criteria, terms for distance to road by road class, urban land use, block group and county population density, point- and area-source PM10 emissions, elevation, wind speed, and precipitation were found to be important determinants of PM10 concentrations and were included in the final model. Final model performance was strong (cross-validation R2=0.62), with little bias (-0.4 μg m-3) and high precision (6.4 μg m-3). The final model (with monthly spatial terms) performed better than a model with seasonal spatial terms (cross-validation R2=0.54). The addition of GIS-derived and meteorological predictors improved predictive performance over spatial smoothing (cross-validation R2=0.51) or inverse distance weighted interpolation (cross-validation R2=0.29) methods alone and increased the spatial resolution of predictions. The model performed well in both rural and urban areas, across seasons, and across the entire time period. The strong model performance demonstrates its suitability as a means to estimate individual-specific chronic PM10 exposures for large populations.

FATE 5: A natural attenuation calibration tool for groundwater fate and transport modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nevin, J.P.; Connor, J.A.; Newell, C.J.

1997-12-31

A new groundwater attenuation modeling tool (FATE 5) has been developed to assist users with determining site-specific natural attenuation rates for organic constituents dissolved in groundwater. FATE 5 is based on and represents an enhancement to the Domenico analytical groundwater transport model. These enhancements include use of an optimization routine to match results from the Domenico model to actual measured site concentrations, an extensive database of chemical property data, and calculation of an estimate of the length of time needed for a plume to reach steady state conditions. FATE 5 was developed in Microsoft{reg_sign} Excel and is controlled by meansmore » of a simple, user-friendly graphical interface. Using the Solver routine built into Excel, FATE 5 is able to calibrate the attenuation rate used by the Domenico model to match site-specific data. By calibrating the decay rate to site-specific measurements, FATE 5 can yield accurate predictions of long-term natural attenuation processes within a groundwater within a groundwater plume. In addition, FATE 5 includes a formulation of the transient Domenico solution used to help the user determine if the steady-state assumptions employed by the model are appropriate. The calibrated groundwater flow model can then be used either to (i) predict upper-bound constituent concentrations in groundwater, based on an observed source zone concentration, or (ii) back-calculate a lower-bound SSTL value, based on a user-specified exposure point concentration at the groundwater point of exposure (POE). This paper reviews the major elements of the FATE 5 model - and gives results for real-world applications. Key modeling assumptions and summary guidelines regarding calculation procedures and input parameter selection are also addressed.« less

Boron removal and its concentration in aqueous solution through progressive freeze concentration.

PubMed

Wang, Li Pang

2017-09-01

This study explored the feasibility of progressive freeze concentration in boron removal and its concentration in aqueous solution. The influence of three key parameters in progressive freeze concentration on boron removal and concentration, namely, the advance speed of the ice front, the circumferential velocity of the stirrer, and the initial boron concentration, are investigated by conducting batch experiments. The results show that the effectiveness of boron removal increases with a lower advance speed of the ice front, a higher circumferential velocity of the stirrer, and a lower initial boron concentration. For a model boron solution with an initial concentration of 100 mg/L, the boron concentration in the ice phase after progressive freeze concentration is below 1 mg/L when the advance speed of the ice front is lower than 1 cm/h and the circumferential velocity of the stirrer is higher than 0.12 m/s. In addition, the concentration of boron in the liquid phase occurs simultaneously with progressive freeze concentration. Furthermore, the results also suggest that this method can be applied to the purification and concentration of not only organic molecules but also inorganic ions.

A New Hybrid Spatio-temporal Model for Estimating Daily Multi-year PM2.5 Concentrations Across Northeastern USA Using High Resolution Aerosol Optical Depth Data

NASA Technical Reports Server (NTRS)

Kloog, Itai; Chudnovsky, Alexandra A.; Just, Allan C.; Nordio, Francesco; Koutrakis, Petros; Coull, Brent A.; Lyapustin, Alexei; Wang, Yujie; Schwartz, Joel

2014-01-01

The use of satellite-based aerosol optical depth (AOD) to estimate fine particulate matter PM(sub 2.5) for epidemiology studies has increased substantially over the past few years. These recent studies often report moderate predictive power, which can generate downward bias in effect estimates. In addition, AOD measurements have only moderate spatial resolution, and have substantial missing data. We make use of recent advances in MODIS satellite data processing algorithms (Multi-Angle Implementation of Atmospheric Correction (MAIAC), which allow us to use 1 km (versus currently available 10 km) resolution AOD data.We developed and cross validated models to predict daily PM(sub 2.5) at a 1X 1 km resolution across the northeastern USA (New England, New York and New Jersey) for the years 2003-2011, allowing us to better differentiate daily and long term exposure between urban, suburban, and rural areas. Additionally, we developed an approach that allows us to generate daily high-resolution 200 m localized predictions representing deviations from the area 1 X 1 km grid predictions. We used mixed models regressing PM(sub 2.5) measurements against day-specific random intercepts, and fixed and random AOD and temperature slopes. We then use generalized additive mixed models with spatial smoothing to generate grid cell predictions when AOD was missing. Finally, to get 200 m localized predictions, we regressed the residuals from the final model for each monitor against the local spatial and temporal variables at each monitoring site. Our model performance was excellent (mean out-of-sample R(sup 2) = 0.88). The spatial and temporal components of the out-of-sample results also presented very good fits to the withheld data (R(sup 2) = 0.87, R(sup)2 = 0.87). In addition, our results revealed very little bias in the predicted concentrations (Slope of predictions versus withheld observations = 0.99). Our daily model results show high predictive accuracy at high spatial resolutions and will be useful in reconstructing exposure histories for epidemiological studies across this region.

A New Hybrid Spatio-Temporal Model For Estimating Daily Multi-Year PM2.5 Concentrations Across Northeastern USA Using High Resolution Aerosol Optical Depth Data.

PubMed

Kloog, Itai; Chudnovsky, Alexandra A; Just, Allan C; Nordio, Francesco; Koutrakis, Petros; Coull, Brent A; Lyapustin, Alexei; Wang, Yujie; Schwartz, Joel

2014-10-01

The use of satellite-based aerosol optical depth (AOD) to estimate fine particulate matter (PM 2.5 ) for epidemiology studies has increased substantially over the past few years. These recent studies often report moderate predictive power, which can generate downward bias in effect estimates. In addition, AOD measurements have only moderate spatial resolution, and have substantial missing data. We make use of recent advances in MODIS satellite data processing algorithms (Multi-Angle Implementation of Atmospheric Correction (MAIAC), which allow us to use 1 km (versus currently available 10 km) resolution AOD data. We developed and cross validated models to predict daily PM 2.5 at a 1×1km resolution across the northeastern USA (New England, New York and New Jersey) for the years 2003-2011, allowing us to better differentiate daily and long term exposure between urban, suburban, and rural areas. Additionally, we developed an approach that allows us to generate daily high-resolution 200 m localized predictions representing deviations from the area 1×1 km grid predictions. We used mixed models regressing PM 2.5 measurements against day-specific random intercepts, and fixed and random AOD and temperature slopes. We then use generalized additive mixed models with spatial smoothing to generate grid cell predictions when AOD was missing. Finally, to get 200 m localized predictions, we regressed the residuals from the final model for each monitor against the local spatial and temporal variables at each monitoring site. Our model performance was excellent (mean out-of-sample R 2 =0.88). The spatial and temporal components of the out-of-sample results also presented very good fits to the withheld data (R 2 =0.87, R 2 =0.87). In addition, our results revealed very little bias in the predicted concentrations (Slope of predictions versus withheld observations = 0.99). Our daily model results show high predictive accuracy at high spatial resolutions and will be useful in reconstructing exposure histories for epidemiological studies across this region.

A New Hybrid Spatio-Temporal Model For Estimating Daily Multi-Year PM2.5 Concentrations Across Northeastern USA Using High Resolution Aerosol Optical Depth Data

PubMed Central

Kloog, Itai; Chudnovsky, Alexandra A.; Just, Allan C.; Nordio, Francesco; Koutrakis, Petros; Coull, Brent A.; Lyapustin, Alexei; Wang, Yujie; Schwartz, Joel

2017-01-01

Background The use of satellite-based aerosol optical depth (AOD) to estimate fine particulate matter (PM2.5) for epidemiology studies has increased substantially over the past few years. These recent studies often report moderate predictive power, which can generate downward bias in effect estimates. In addition, AOD measurements have only moderate spatial resolution, and have substantial missing data. Methods We make use of recent advances in MODIS satellite data processing algorithms (Multi-Angle Implementation of Atmospheric Correction (MAIAC), which allow us to use 1 km (versus currently available 10 km) resolution AOD data. We developed and cross validated models to predict daily PM2.5 at a 1×1km resolution across the northeastern USA (New England, New York and New Jersey) for the years 2003–2011, allowing us to better differentiate daily and long term exposure between urban, suburban, and rural areas. Additionally, we developed an approach that allows us to generate daily high-resolution 200 m localized predictions representing deviations from the area 1×1 km grid predictions. We used mixed models regressing PM2.5 measurements against day-specific random intercepts, and fixed and random AOD and temperature slopes. We then use generalized additive mixed models with spatial smoothing to generate grid cell predictions when AOD was missing. Finally, to get 200 m localized predictions, we regressed the residuals from the final model for each monitor against the local spatial and temporal variables at each monitoring site. Results Our model performance was excellent (mean out-of-sample R2=0.88). The spatial and temporal components of the out-of-sample results also presented very good fits to the withheld data (R2=0.87, R2=0.87). In addition, our results revealed very little bias in the predicted concentrations (Slope of predictions versus withheld observations = 0.99). Conclusion Our daily model results show high predictive accuracy at high spatial resolutions and will be useful in reconstructing exposure histories for epidemiological studies across this region. PMID:28966552

Multiferroic properties and frequency dependent coercive field in BiFeO3-LaMn0.5Co0.5O3 thin films

NASA Astrophysics Data System (ADS)

Lahmar, Abdelilah

2017-10-01

The effect of LaMn0.5Co0.5O3 (LMCO) adding on structural, magnetic, dielectric, and ferroelectric properties of BiFeO3 is presented. X ray diffraction and Raman investigation allowed the identification of a structural transition and permitted to shed more light on the influence of LCMO addition. By varying LMCO concentration, highest remnant polarization (Pr) and coercive field (Ec) with a likely square hysteresis loop are obtained for 10 mol% addition. With increasing concentration to 20 mol%, a change of P-E shape, a decrease of both Pr and Ec, and a frequency dependence of Ec are observed. The results are approached with both Ishibashi-Orihara and Du-Chen models.

Empirical Model for Evaluating PM10 Concentration Caused by River Dust Episodes

PubMed Central

Lin, Chao-Yuan; Chiang, Mon-Ling; Lin, Cheng-Yu

2016-01-01

Around the estuary of the Zhuo-Shui River in Taiwan, the waters recede during the winter, causing an increase in bare land area and exposing a large amount of fine earth and sand particles that were deposited on the riverbed. Observations at the site revealed that when northeastern monsoons blow over bare land without vegetation or water cover, the fine particles are readily lifted by the wind, forming river dust, which greatly endangers the health of nearby residents. Therefore, determining which factors affect river dust and constructing a model to predict river dust concentration are extremely important in the research and development of a prototype warning system for areas at risk of river dust emissions. In this study, the region around the estuary of the Zhuo-Shui River (from the Zi-Qiang Bridge to the Xi-Bin Bridge) was selected as the research area. Data from a nearby air quality monitoring station were used to screen for days with river dust episodes. The relationships between PM10 concentration and meteorological factors or bare land area were analyzed at different temporal scales to explore the factors that affect river dust emissions. Study results showed that no single factor alone had adequate power to explain daily average or daily maximum PM10 concentration. Stepwise regression analysis of multiple factors showed that the model could not effectively predict daily average PM10 concentration, but daily maximum PM10 concentration could be predicted by a combination of wind velocity, temperature, and bare land area; the coefficient of determination for this model was 0.67. It was inferred that river dust episodes are caused by the combined effect of multiple factors. In addition, research data also showed a time lag effect between meteorological factors and hourly PM10 concentration. This characteristic was applied to the construction of a prediction model, and can be used in an early warning system for local residents. PMID:27271642

Empirical Model for Evaluating PM10 Concentration Caused by River Dust Episodes.

PubMed

Lin, Chao-Yuan; Chiang, Mon-Ling; Lin, Cheng-Yu

2016-06-02

Around the estuary of the Zhuo-Shui River in Taiwan, the waters recede during the winter, causing an increase in bare land area and exposing a large amount of fine earth and sand particles that were deposited on the riverbed. Observations at the site revealed that when northeastern monsoons blow over bare land without vegetation or water cover, the fine particles are readily lifted by the wind, forming river dust, which greatly endangers the health of nearby residents. Therefore, determining which factors affect river dust and constructing a model to predict river dust concentration are extremely important in the research and development of a prototype warning system for areas at risk of river dust emissions. In this study, the region around the estuary of the Zhuo-Shui River (from the Zi-Qiang Bridge to the Xi-Bin Bridge) was selected as the research area. Data from a nearby air quality monitoring station were used to screen for days with river dust episodes. The relationships between PM10 concentration and meteorological factors or bare land area were analyzed at different temporal scales to explore the factors that affect river dust emissions. Study results showed that no single factor alone had adequate power to explain daily average or daily maximum PM10 concentration. Stepwise regression analysis of multiple factors showed that the model could not effectively predict daily average PM10 concentration, but daily maximum PM10 concentration could be predicted by a combination of wind velocity, temperature, and bare land area; the coefficient of determination for this model was 0.67. It was inferred that river dust episodes are caused by the combined effect of multiple factors. In addition, research data also showed a time lag effect between meteorological factors and hourly PM10 concentration. This characteristic was applied to the construction of a prediction model, and can be used in an early warning system for local residents.

Monitoring and modeling to predict Escherichia coli at Presque Isle Beach 2, City of Erie, Erie County, Pennsylvania

USGS Publications Warehouse

Zimmerman, Tammy M.

2006-01-01

The Lake Erie shoreline in Pennsylvania spans nearly 40 miles and is a valuable recreational resource for Erie County. Nearly 7 miles of the Lake Erie shoreline lies within Presque Isle State Park in Erie, Pa. Concentrations of Escherichia coli (E. coli) bacteria at permitted Presque Isle beaches occasionally exceed the single-sample bathing-water standard, resulting in unsafe swimming conditions and closure of the beaches. E. coli concentrations and other water-quality and environmental data collected at Presque Isle Beach 2 during the 2004 and 2005 recreational seasons were used to develop models using tobit regression analyses to predict E. coli concentrations. All variables statistically related to E. coli concentrations were included in the initial regression analyses, and after several iterations, only those explanatory variables that made the models significantly better at predicting E. coli concentrations were included in the final models. Regression models were developed using data from 2004, 2005, and the combined 2-year dataset. Variables in the 2004 model and the combined 2004-2005 model were log10 turbidity, rain weight, wave height (calculated), and wind direction. Variables in the 2005 model were log10 turbidity and wind direction. Explanatory variables not included in the final models were water temperature, streamflow, wind speed, and current speed; model results indicated these variables did not meet significance criteria at the 95-percent confidence level (probabilities were greater than 0.05). The predicted E. coli concentrations produced by the models were used to develop probabilities that concentrations would exceed the single-sample bathing-water standard for E. coli of 235 colonies per 100 milliliters. Analysis of the exceedence probabilities helped determine a threshold probability for each model, chosen such that the correct number of exceedences and nonexceedences was maximized and the number of false positives and false negatives was minimized. Future samples with computed exceedence probabilities higher than the selected threshold probability, as determined by the model, will likely exceed the E. coli standard and a beach advisory or closing may need to be issued; computed exceedence probabilities lower than the threshold probability will likely indicate the standard will not be exceeded. Additional data collected each year can be used to test and possibly improve the model. This study will aid beach managers in more rapidly determining when waters are not safe for recreational use and, subsequently, when to issue beach advisories or closings.

Secondary inorganic aerosols in Europe: sources and the significant influence of biogenic VOC emissions, especially on ammonium nitrate

NASA Astrophysics Data System (ADS)

Aksoyoglu, Sebnem; Ciarelli, Giancarlo; El-Haddad, Imad; Baltensperger, Urs; Prévôt, André S. H.

2017-06-01

Contributions of various anthropogenic sources to the secondary inorganic aerosol (SIA) in Europe as well as the role of biogenic emissions on SIA formation were investigated using the three-dimensional regional model CAMx (comprehensive air quality model with extensions). Simulations were carried out for two periods of EMEP field campaigns, February-March 2009 and June 2006, which are representative of cold and warm seasons, respectively. Biogenic volatile organic compounds (BVOCs) are known mainly as precursors of ozone and secondary organic aerosol (SOA), but their role on inorganic aerosol formation has not attracted much attention so far. In this study, we showed the importance of the chemical reactions of BVOCs and how they affect the oxidant concentrations, leading to significant changes, especially in the formation of ammonium nitrate. A sensitivity test with doubled BVOC emissions in Europe during the warm season showed a large increase in secondary organic aerosol (SOA) concentrations (by about a factor of two), while particulate inorganic nitrate concentrations decreased by up to 35 %, leading to a better agreement between the model results and measurements. Sulfate concentrations decreased as well; the change, however, was smaller. The changes in inorganic nitrate and sulfate concentrations occurred at different locations in Europe, indicating the importance of precursor gases and biogenic emission types for the negative correlation between BVOCs and SIA. Further analysis of the data suggested that reactions of the additional terpenes with nitrate radicals at night were responsible for the decline in inorganic nitrate formation, whereas oxidation of BVOCs with OH radicals led to a decrease in sulfate. Source apportionment results suggest that the main anthropogenic source of precursors leading to formation of particulate inorganic nitrate is road transport (SNAP7; see Table 1 for a description of the categories), whereas combustion in energy and transformation industries (SNAP1) was the most important contributor to sulfate particulate mass. Emissions from international shipping were also found to be very important for both nitrate and sulfate formation in Europe. In addition, we also examined contributions from the geographical source regions to SIA concentrations in the most densely populated region of Switzerland, the Swiss Plateau.

Site Preference of Ternary Alloying Additions to AuTi

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Noebe, Ronald D.

2006-01-01

Atomistic modeling of the site substitution behavior of several alloying additions, namely. Na, Mg, Al, Si. Sc, V, Cr, Mn. Fe, Co, Ni, Cu, Zn, Y, Zr. Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, and Pt in B2 TiAu is reported. The 30 elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice. Results of large scale simulations are also presented, distinguishing between additions that remain in solution from those that precipitate a second phase.

Decolorization of the azo dye Acid Orange 51 by laccase produced in solid culture of a newly isolated Trametes trogii strain.

PubMed

Daâssi, Dalel; Zouari-Mechichi, Hela; Frikha, Fakher; Martinez, Maria Jesus; Nasri, Moncef; Mechichi, Tahar

2013-04-01

This study concerns the decolorization and detoxification of the azo dye Acid Orange 51 (AO51) by crude laccase from Trametes trogii produced in solid culture using sawdust as support media. A three-level Box-Behnken factorial design with four factors (enzyme concentration, 1-hydroxybenzotriazole (HBT) concentration, dye concentration and reaction time) combined with response surface methodology was applied to optimize AO51 decolorization. A mathematical model was developed showing the effect of each factor and their interactions on color removal. The model predicted that Acid Orange 51 decolorization above 87.87 ± 1.27 % could be obtained when enzyme concentration, HBT concentration, dye concentration and reaction time were set at 1 U/mL, 0.75 mM, 60 mg/L and 2 days, respectively. The experimental values were in good agreement with the predicted ones and the models were highly significant, the correlation coefficient (R 2 ) being 0.9. Then the desirability function was employed to determine the optimal decolorization condition for each dye and minimize the process cost simultaneously. In addition, germination index assay showed that laccase-treated dye was detoxified; however in the presence of HBT, the phytotoxicity of the treated dye was increased. By using cheap agro-industrial wastes, such as sawdust, a potential laccase was obtained. The low cost of laccase production may further broaden its application in textile wastewater treatment.

Use of Numerical Models to Simulate Transport of Sewage-Derived Nitrate in a Coastal Aquifer, Central and Western Cape Cod, Massachusetts

USGS Publications Warehouse

Walter, Donald A.

2008-01-01

The unconsolidated glacial sediments underlying Cape Cod, Massachusetts compose a regional aquifer system that is used both as a source of drinking water and as a disposal site for wastewater; in addition, the discharge of clean ground water from the aquifer system is needed for the maintenance of freshwater and marine ecosystems throughout the region. Because these uses of the aquifer conflict with one another in many areas of the Cape, local and regional planners have begun to develop sustainable wastewater plans that will facilitate the disposal of wastewater while protecting water supplies and improving the health of aquatic ecosystems. To assist local and regional planners in these efforts, the U.S. Geological Survey conducted a 2-year investigation to (1) assist local and regional planners in the evaluation of potential wastewater scenarios, (2) use results and interpretation from these analyses to develop hydrologic concepts transferable throughout the region, and (3) establish and test methods that would be of use in future evaluations. Wastewater-disposal scenarios need to be evaluated in the context of the regional ground-water-flow system. For a given rate of disposal, wastewater from sites at or near a regional ground-water divide is transported in a wider arc of flow directions, flows deeper in the system, and contaminates a larger part of the aquifer than does wastewater discharged from sites farther from the divide. Also, traveltimes of wastewater from sites near a ground-water divide to receptors are longer (as much as several hundred years) than traveltimes from sites farther from the divide. Thus, wastewater disposal at or near a divide will affect a larger part of the aquifer and likely contribute wastewater to more receptors than wastewater disposal farther from a divide; however, longer traveltimes could allow for more attenuation of wastewater-derived nitrate from those sites. Ground-water-flow models and particle tracking can be used to identify advective-transport patterns downgradient from wastewater-disposal sites and estimate traveltimes; however, these tools cannot predict the distribution of mass or concentrations of wastewater constituents, such as nitrate, in the aquifer. Flow-based particle-tracking analyses can be used to estimate mass-loading rates and time-varying concentrations at wells and ecological receptors by the accounting of mass-weighted particles discharging into the receptor of interest. This method requires no additional development beyond the flow model; however, post-modeling analyses are required. In addition, the method is based on the assumption that no mass is lost during transport, an assumption that likely is not valid in many systems. Solute-transport models simulate the subsurface transport of nitrate through the aquifer and predict the distribution of the mass of a solute in the aquifer at different transport times. This method does require additional model development beyond the flow model, but can predict timevarying concentrations at receptors. Estimates of mass-loading rates require minimal post-modeling analyses. Time-varying concentrations and mass-loading rates calculated for wells in eastern Barnstable by the two methods generally were in reasonable agreement. Inherent in the flow-based particle-tracking method is the assumption that mass is conserved along a given flow line and that there is no spreading of mass in the aquifer. Although the solute-transport models also incorporate a system-wide conservation of mass, these models allow for a spreading of mass in the aquifer, and mass is not conserved along a given flow line. As a result, estimates of concentrations and mass loading rates generally were higher in particle-tracking analyses than in solute-transport simulations. Results from the two types of simulations agreed best for wells that receive large amounts of wastewater with short traveltimes (less than 10 years) because insufficient transport

Determining Heterogeneous Bottom Friction Distributions using a Numerical Wave Model

DTIC Science & Technology

2007-08-11

dissipation in this study. For a bathymetry inversion, how- ever, we would expect E to be more concentrated because of Easting Meters the local efTect of...numerical wave model, bottom dissipation , data assimilation 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF 18. NUMBER 19a. NAME OF RESPONSIBLE...obviously, dissipation of wave energy as waves addition to its use in improving wave forecasting, assimi- propagate) as demonstrated in recent work

The Socially Situated Dynamics of Children's Learning Processes in Classrooms: What Do We Learn from a Complex Dynamic Systems Approach?

ERIC Educational Resources Information Center

Steenbeek, Henderien; van Vondel, Sabine; van Geert, Paul

2017-01-01

This article concentrates on the question what kind of model--conceptual and statistical--can serve as a good working model for the study of learning and teaching processes qua processes. We claim that a good way of answering this question is to begin by observing a teaching and learning process as, where, and when it occurs. In addition, a…

Inhibition of bacterial oxidation of ferrous iron by lead nitrate in sulfate-rich systems.

PubMed

Wang, Hongmei; Gong, Linfeng; Cravotta, Charles A; Yang, Xiaofen; Tuovinen, Olli H; Dong, Hailiang; Fu, Xiang

2013-01-15

Inhibition of bacterial oxidation of ferrous iron (Fe(II)) by Pb(NO(3))(2) was investigated with a mixed culture of Acidithiobacillus ferrooxidans. The culture was incubated at 30 °C in ferrous-sulfate medium amended with 0-24.2 mM Pb(II) added as Pb(NO(3))(2). Anglesite (PbSO(4)) precipitated immediately upon Pb addition and was the only solid phase detected in the abiotic controls. Both anglesite and jarosite (KFe(3)(SO(4))(2)(OH)(6)) were detected in inoculated cultures. Precipitation of anglesite maintained dissolved Pb concentrations at 16.9-17.6 μM regardless of the concentrations of Pb(NO(3))(2) added. Fe(II) oxidation was suppressed by 24.2 mM Pb(NO(3))(2) addition even when anglesite was removed before inoculation. Experiments with 0-48 mM KNO(3) demonstrated that bacterial Fe(II) oxidation decreased as nitrate concentration increased. Therefore, inhibition of Fe(II) oxidation at 24.2 mM Pb(NO(3))(2) addition resulted from nitrate toxicity instead of Pb addition. Geochemical modeling that considered the initial precipitation of anglesite to equilibrium followed by progressive oxidation of Fe(II) and the precipitation of jarosite and an amorphous iron hydroxide phase, without allowing plumbojarosite to precipitate were consistent with the experimental time-series data on Fe(II) oxidation under biotic conditions. Anglesite precipitation in mine tailings and other sulfate-rich systems maintains dissolved Pb concentrations below the toxicity threshold of A. ferrooxidans. Copyright © 2012 Elsevier B.V. All rights reserved.

Generalised additive modelling approach to the fermentation process of glutamate.

PubMed

Liu, Chun-Bo; Li, Yun; Pan, Feng; Shi, Zhong-Ping

2011-03-01

In this work, generalised additive models (GAMs) were used for the first time to model the fermentation of glutamate (Glu). It was found that three fermentation parameters fermentation time (T), dissolved oxygen (DO) and oxygen uptake rate (OUR) could capture 97% variance of the production of Glu during the fermentation process through a GAM model calibrated using online data from 15 fermentation experiments. This model was applied to investigate the individual and combined effects of T, DO and OUR on the production of Glu. The conditions to optimize the fermentation process were proposed based on the simulation study from this model. Results suggested that the production of Glu can reach a high level by controlling concentration levels of DO and OUR to the proposed optimization conditions during the fermentation process. The GAM approach therefore provides an alternative way to model and optimize the fermentation process of Glu. Crown Copyright © 2010. Published by Elsevier Ltd. All rights reserved.

Prediction of toxicity of zinc and nickel mixtures to Artemia sp. at various salinities: From additivity to antagonism.

PubMed

Damasceno, Évila Pinheiro; de Figuerêdo, Lívia Pitombeira; Pimentel, Marcionília Fernandes; Loureiro, Susana; Costa-Lotufo, Letícia Veras

2017-08-01

Few studies have examined the toxicity of metal mixtures to marine organisms exposed to different salinities. The aim of the present study was to investigate the acute toxicity of zinc and nickel exposures singly and in combination to Artemia sp. under salinities of 10, 17, and 35 psu. The mixture concentrations were determined according to individual toxic units (TUs) to follow a fixed ratio design. Zinc was more toxic than nickel, and both their individual toxicities were higher at lower salinities. These changes in toxicity can be attributed to the Biotic Ligand Model (BLM) rather than to metal speciation. To analyze the mixture effect, the observed data were compared with the expected mixture effects predicted by the concentration addition (CA) model and by deviations for synergistic/antagonistic interactions and dose-level and dose-ratio dependencies. For a salinity of 35 psu, the mixture had no deviations; therefore, the effects were additive. After decreasing the salinity to 17 psu, the toxicity pattern changed to antagonism at low concentrations and synergism at higher equivalent LC 50 levels. For the lowest salinity tested (10 psu), antagonism was observed. The speciations of both metals were similar when in a mixture and when isolated, and changes in toxicity patterns are more related to the organism's physiology than metal speciation. Therefore, besides considering chemical interactions in real-world scenarios, where several chemicals can be present, the influence of abiotic factors, such as salinity, should also be considered. Copyright © 2017 Elsevier Inc. All rights reserved.

New insights into cytotoxicity induced by microcystin-LR, estradiol, and ractopamine with mathematical models: Individual and combined effects.

PubMed

Ma, Min; Pi, Fuwei; Wang, Jiasheng; Ji, Jian; Sun, Xiulan

2017-02-01

Humans are most likely to be exposed to microcystins (MCs) combined with other water pollutants rather than to individual compounds through the consumption of contaminated drinking water or through recreational activities, such as swimming. However, the combined effects of MC-LR, estradiol (EST), and ractopamine (RAC) have not been extensively researched. The goal of this study was to investigate the combined effects of these compounds. For this purpose, cytotoxicity was evaluated in HepG2 cells treated with single or combined doses of MC-LR, EST, and RAC based on concentration addition (CA), independent action (IA), and Chou-Talalay's combination-index (CI) methods. Singly applied MC-LR and EST induced HepG2 cellular proliferation at low-concentration levels (1 × 10 -12 -1 × 10 -9  M), and decreased viability at higher doses of exposure (1 × 10 -9 -1 × 10 -6  M). Exposure to binary or ternary mixtures of MC-LR, EST, and RAC exhibited synergistic effects at high concentrations, irrespective of the models used. In contrast, antagonism was observed for the mixture of MC-LR and EST at relatively low concentrations. A synergistic effect on reactive oxygen species (ROS) generation was observed for the combined drugs at high concentrations. Additionally, the ratio of apoptotic cells was increased more by the combined drugs than the single drugs, consistent with the inhibition of cell viability. The ROS increase after treatment with the combined drugs may enhance cytotoxicity and subsequently lead to cell apoptosis. Given the interactions between MC-LR, EST, and RAC, government regulatory standards for MC-LR should consider the toxicological interactions between MC-LR and other environment pollutions. Copyright © 2016 Elsevier Ltd. All rights reserved.

The consequences of exposure to mixtures of chemicals: Something from 'nothing' and 'a lot from a little' when fish are exposed to steroid hormones.

PubMed

Thrupp, Tara J; Runnalls, Tamsin J; Scholze, Martin; Kugathas, Subramaniam; Kortenkamp, Andreas; Sumpter, John P

2018-04-01

Ill-defined, multi-component mixtures of steroidal pharmaceuticals are present in the aquatic environment. Fish are extremely sensitive to some of these steroids. It is important to know how fish respond to these mixtures, and from that knowledge develop methodology that enables accurate prediction of those responses. To provide some of the data required to reach this objective, pairs of fish were first exposed to five different synthetic steroidal pharmaceuticals (one estrogen, EE2; one androgen, trenbolone; one glucocorticoid, beclomethasone dipropionate; and two progestogens, desogestrel and levonorgestrel) and concentration-response data on egg production obtained. Based on those concentration-response relationships, a five component mixture was designed and tested twice. Very similar effects were observed in the two experiments. The mixture inhibited egg production in an additive manner predicted better by the model of Independent Action than that of Concentration Addition. Our data provide a reference case for independent action in an in vivo model. A significant combined effect was observed when each steroidal pharmaceutical in the mixture was present at a concentration which on its own would produce no statistically significant effect (something from 'nothing'). Further, when each component was present in the mixture at a concentration expected to inhibit egg production by between 18% (Beclomethasone diproprionate) and 40% (trenbolone), this mixture almost completely inhibited egg production: a phenomenon we term 'a lot from a little'. The results from this proof-of-principle study suggest that multiple steroids present in the aquatic environment can be analysed for their potential combined environmental risk. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Health risk assessment of haloacetonitriles in drinking water based on internal dose.

PubMed

Zhang, Ying; Han, Xuemei; Niu, Zhiguang

2018-05-01

To estimate the health risk of haloacetonitriles in different kinds of drinking water, the concentrations of haloacetonitriles in tap water, boiled water and direct drinking water were detected. The physiologically based pharmacokinetic (PBPK) model was used to calculate internal dose in the human body for haloacetonitriles through ingestion, and the probability distributions of the non-carcinogenic risk of haloacetonitriles for human via drinking water were assessed. This study found that the mean concentrations of dichloroacetonitrile (DCAN) in tap water, boiled water and direct drinking water were 0.955 μg/L, 0.207 μg/L and 0.127 μg/L, and those of dibromoacetonitrile (DBAN) were 0.221 μg/L, 0.104 μg/L, 0.089 μg/L, respectively. In China, direct drinking water is used most frequently, so the concentrations of haloacetonitriles in direct drinking water were used to obtain data on the internal dose of haloacetonitriles. In addition, the simulation results for the PBPK model showed that the highest and lowest concentrations of DCAN occurred in the liver and venous blood, respectively. The peak concentrations of DBAN in each tissue were in the decreasing order liver > rapidly perfused tissue > kidney > slowly perfused tissues > fat > arterial blood (venous blood). In addition, the highest 95th percentile hazard quotients (HQ) value of haloacetonitriles via drinking water for humans was 8.89 × 10 -3 , much lower than 1. The 95th percentile hazard index (HI) was 0.046, which was also lower than 1, suggesting that there was no obvious non-carcinogenic risk. Copyright © 2017 Elsevier Ltd. All rights reserved.

Investigation of energy transfer in terbium doped Y 2SiO5 phosphor particles

NASA Astrophysics Data System (ADS)

Salis, M.; Carbonaro, C. M.; Corpino, R.; Anedda, A.; Ricci, P. C.

2012-07-01

The kinetics of luminescence of sol-gel synthesized terbium doped Y 2SiO5 (YSO) phosphor particles is investigated in detail with reference to Tb concentration in the 0.001%-10% range. By increasing the dopant concentration, the luminescence profile changes from a blue to a green peaked emission spectrum because of the energy transfer among centers. The inter-center energy transfer mechanism is well accounted for by the Inokuti-Hirayama (IH) kinetic model which is based on a statistical average of inter-center distance dependent decay modes of the donor luminescence. The distribution of the decay modes is implemented from the Förster-Dexter resonance theory of energy transfer by assuming a rate constant for the energy transfer by multipolar interactions between donors and acceptors. However, the experimental results recorded in the low concentration limit show the presence of green emission contributions in the luminescence spectrum which cannot be related to the Tb concentration; for this reason an additional internal energy transfer mechanism, occurring among levels of the same center, is proposed to account for the recorded emission properties. Thus, a new and more exhaustive model which includes both the internal and external energy transfer processes is considered; the proposed model allows a better explanation of the spectroscopic features of Tb related centers in YSO crystals and discloses the critical concentration and the quantum yields of the different energy transfer mechanisms.

Prediction of lethal/effective concentration/dose in the presence of multiple auxiliary covariates and components of variance

USGS Publications Warehouse

Gutreuter, S.; Boogaard, M.A.

2007-01-01

Predictors of the percentile lethal/effective concentration/dose are commonly used measures of efficacy and toxicity. Typically such quantal-response predictors (e.g., the exposure required to kill 50% of some population) are estimated from simple bioassays wherein organisms are exposed to a gradient of several concentrations of a single agent. The toxicity of an agent may be influenced by auxiliary covariates, however, and more complicated experimental designs may introduce multiple variance components. Prediction methods lag examples of those cases. A conventional two-stage approach consists of multiple bivariate predictions of, say, medial lethal concentration followed by regression of those predictions on the auxiliary covariates. We propose a more effective and parsimonious class of generalized nonlinear mixed-effects models for prediction of lethal/effective dose/concentration from auxiliary covariates. We demonstrate examples using data from a study regarding the effects of pH and additions of variable quantities 2???,5???-dichloro-4???- nitrosalicylanilide (niclosamide) on the toxicity of 3-trifluoromethyl-4- nitrophenol to larval sea lamprey (Petromyzon marinus). The new models yielded unbiased predictions and root-mean-squared errors (RMSEs) of prediction for the exposure required to kill 50 and 99.9% of some population that were 29 to 82% smaller, respectively, than those from the conventional two-stage procedure. The model class is flexible and easily implemented using commonly available software. ?? 2007 SETAC.

Counterion self-diffusion in polyelectrolyte solutions

NASA Astrophysics Data System (ADS)

Schipper, F. J. M.; Hollander, J. G.; Leyte, J. C.

1997-12-01

The self-diffusion coefficient of 0953-8984/9/50/019/img1, tetra-methylammonium 0953-8984/9/50/019/img2, tetra-ethylammonium 0953-8984/9/50/019/img3, tetra-propylammonium 0953-8984/9/50/019/img4 and tetra-butylammonium 0953-8984/9/50/019/img5 in solutions of the weak polymethacrylic acid (PMA) were measured with PFG NMR. No additional salt was present in any of the experiments. The polyion concentration and degree of neutralization were varied. The maximum relative counterion self-diffusion coefficient against polyion concentration, that was reported earlier, was observed for both alkali and tetra-alkylammonium 0953-8984/9/50/019/img6 counterions. We propose that the maximum is due to the combination of the obstruction by the polyion and the changing counterion distribution at increasing polyion concentration. An explanation of this proposal is offered in terms of the Poisson - Boltzmann - Smoluchowski (PBS) model for polyelectrolytes. Qualitative agreement of this model with experiment was found for the dependence of the counterion self-diffusion coefficient on the degree of neutralization of the polyion, on counterion radius and on polyion concentration, over a concentration range from 0.01 to 1 0953-8984/9/50/019/img7. Adaption of the theoretical obstruction, to fit the self-diffusion data of the solvent, also greatly improves the model predictions on the counterion self-diffusion.

Simulation and optimization of a soft gamma-ray concentrator using thin film multilayer structures

NASA Astrophysics Data System (ADS)

Shirazi, Farzane; Bloser, Peter F.; Krzanowski, James E.; Legere, Jason S.; McConnell, Mark L.

2017-08-01

We are reporting the investigation result of using multilayer thin film structures for channeling and concentrating soft gamma rays with energies greater than 100 keV, beyond the reach of current grazing-incidence hard X-ray mirrors. This will enable future telescopes for higher energies with same mission parameters already proven by NuSTAR. A suitable arrangement of bent multilayer structures of alternating low and high-density materials will channel soft gamma-ray photons via total external reflection and then concentrate the incident radiation to a point. We present the latest results of producing Ir/Si and W/Si multilayers with the required thicknesses and smoothness by using magnetron sputter technique. In addition to experimental works, we have been working on gamma-ray tracking model of the concentrator by IDL, making use of optical properties calculated by the IMD software. This modeling allows us to calculate efficiency and track photon for different energy bands and materials and compare them with experimental result. Also, we describe combine concentrator modeling result and detector simulation by MEGAlib to archive a complete package of gamma-ray telescope simulation. This technology offers the potential for soft gamma-ray telescopes with focal lengths of less than 10 m, removing the need for formation flying spacecraft and providing greatly increased sensitivity for modest cost and complexity and opening the field up to balloon-borne instruments.

Modeling of Near-Surface Leakage and Seepage of CO2 for Risk Characterization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oldenburg, Curtis M.; Unger, Andre A.J.

2004-02-18

The injection of carbon dioxide (CO2) into deep geologic carbon sequestration sites entails risk that CO2 will leak away from the primary storage formation and migrate upwards to the unsaturated zone from which it can seep out of the ground. We have developed a coupled modeling framework called T2CA for simulating CO2 leakage and seepage in the subsurface and in the atmospheric surface layer. The results of model simulations can be used to calculate the two key health, safety, and environmental (HSE) risk drivers, namely CO2 seepage flux and nearsurface CO2 concentrations. Sensitivity studies for a subsurface system with amore » thick unsaturated zone show limited leakage attenuation resulting in correspondingly large CO2 concentrations in the shallow subsurface. Large CO2 concentrations in the shallow subsurface present a risk to plant and tree roots, and to humans and other animals in subsurface structures such as basements or utility vaults. Whereas CO2 concentrations in the subsurface can be high, surfacelayer winds reduce CO2 concentrations to low levels for the fluxes investigated. We recommend more verification and case studies be carried out with T2CA, along with the development of extensions to handle additional scenarios such as calm conditions, topographic effects, and catastrophic surface-layer discharge events.« less

Evaluation of near field atmospheric dispersion around nuclear facilities using a Lorentzian distribution methodology.

PubMed

Hawkley, Gavin

2014-12-01

Atmospheric dispersion modeling within the near field of a nuclear facility typically applies a building wake correction to the Gaussian plume model, whereby a point source is modeled as a plane source. The plane source results in greater near field dilution and reduces the far field effluent concentration. However, the correction does not account for the concentration profile within the near field. Receptors of interest, such as the maximally exposed individual, may exist within the near field and thus the realm of building wake effects. Furthermore, release parameters and displacement characteristics may be unknown, particularly during upset conditions. Therefore, emphasis is placed upon the need to analyze and estimate an enveloping concentration profile within the near field of a release. This investigation included the analysis of 64 air samples collected over 128 wk. Variables of importance were then derived from the measurement data, and a methodology was developed that allowed for the estimation of Lorentzian-based dispersion coefficients along the lateral axis of the near field recirculation cavity; the development of recirculation cavity boundaries; and conservative evaluation of the associated concentration profile. The results evaluated the effectiveness of the Lorentzian distribution methodology for estimating near field releases and emphasized the need to place air-monitoring stations appropriately for complete concentration characterization. Additionally, the importance of the sampling period and operational conditions were discussed to balance operational feedback and the reporting of public dose.

Sodium Chloride Reduces Production of Curvacin A, a Bacteriocin Produced by Lactobacillus curvatus Strain LTH 1174, Originating from Fermented Sausage

PubMed Central

Verluyten, Jurgen; Messens, Winy; De Vuyst, Luc

2004-01-01

Lactobacillus curvatus LTH 1174, a strain originating in fermented sausage, produces the antilisterial bacteriocin curvacin A. Its biokinetics of cell growth and bacteriocin production as a function of various concentrations of salt (sodium chloride) were investigated in vitro during laboratory fermentations using modified MRS medium. A model was set up to describe the effects of different NaCl concentrations on microbial behavior. Both cell growth and bacteriocin activity were affected by changes in the salt concentration. Sodium chloride clearly slowed down the growth of L. curvatus LTH 1174, but more importantly, it had a detrimental effect on specific curvacin A production (kB) and hence on overall bacteriocin activity. Even a low salt concentration (2%, wt/vol) decreased bacteriocin production, while growth was unaffected at this concentration. The inhibitory effect of NaCl was mainly due to its role as an aw-lowering agent. Further, it was clear that salt interfered with bacteriocin induction. Additionally, when 6% (wt/vol) sodium chloride was added, the minimum biomass concentration necessary to start the production of curvacin A (XB) was 0.90 g (cell dry mass) per liter. Addition of the cell-free culture supernatant or a protein solution as a source of induction factor resulted in a decrease in XB, an increase in kB, and hence an increase in the maximum attainable bacteriocin activity. PMID:15066822

Solar Concentrator Demonstrator for Lunar Regolith Processing

NASA Technical Reports Server (NTRS)

Fikes, John C.; Howell, Joe T.; Gerrish, Harold P.; Patrick, Stephen L.

2008-01-01

NASA at the Marshall Space Flight Center (MSFC) is building a portable inflatable solar concentrator ground demonstrator for use in testing in-situ resource utilization (ISRU) lunar regolith processing methods. Of primary interest is the production of oxygen as a propellant oxidizer and for life support. There are various processes being proposed for the in-situ reduction of the lunar regolith, the leading processes are hydrogen reduction, carbothermal reduction and vapor phase pyrolysis. The concentrator system being built at MSFC could support demonstrations of all of these processes. The system consists of a light inflatable concentrator that will capture sunlight and focus it onto a receiver inside a vacuum chamber. Inflatable concentrators are good for space based applications due to their low weight and dense packaging at launch. The hexapod design allows the spot size to be increased to reduce the power density if needed for the process being demonstrated. In addition to the hardware development, a comprehensive simulation model is being developed and will be verified and validated using the system hardware. The model will allow for the evaluation of different lunar locations and operational scenarios for the lunar regolith processing with a high confidence in the predicted results.

Biofiltration of high concentration of H2S in waste air under extreme acidic conditions.

PubMed

Ben Jaber, Mouna; Couvert, Annabelle; Amrane, Abdeltif; Rouxel, Franck; Le Cloirec, Pierre; Dumont, Eric

2016-01-25

Removal of high concentrations of hydrogen sulfide using a biofilter packed with expanded schist under extreme acidic conditions was performed. The impact of various parameters such as H2S concentration, pH changes and sulfate accumulation on the performances of the process was evaluated. Elimination efficiency decreased when the pH was lower than 1 and the sulfate accumulation was more than 12 mg S-SO4(2-)/g dry media, due to a continuous overloading by high H2S concentrations. The influence of these parameters on the degradation of H2S was clearly underlined, showing the need for their control, performed through an increase of watering flow rate. A maximum elimination capacity (ECmax) of 24.7 g m(-3) h(-1) was recorded. As a result, expanded schist represents an interesting packing material to remove high H2S concentration up to 360 ppmv with low pressure drops. In addition, experimental data were fitted using both Michaelis-Menten and Haldane models, showing that the Haldane model described more accurately experimental data since the inhibitory effect of H2S was taken into account. Copyright © 2015 Elsevier B.V. All rights reserved.

NOx emissions from a Central California dairy

NASA Astrophysics Data System (ADS)

Hasson, Alam S.; Ogunjemiyo, Segun O.; Trabue, Steven; Ashkan, Shawn; Scoggin, Kenwood; Steele, Julie; Olea, Catalina; Middala, Srikar; Vu, Kennedy; Scruggs, Austen; Addala, Laxmi R.; Nana, Lucien

2013-05-01

Concentrations of NOx (NO + NO2) were monitored downwind from a Central California dairy facility during 2011 and 2012. NOx concentrations at the dairy were significantly higher than the background levels during August 2011 primarily due to the presence of elevated NO, but were indistinguishable from background concentrations during January and April 2012. A Gaussian plume model (AERMOD) and a Lagrangian back trajectory model (Wind Trax) were used to estimate the flux of NO from the dairy during August 2011 with the assumption that emissions were primarily from animal feed. NO emissions from silage were also directly measured from feed to provide additional insight into the sources. Isolation flux chamber measurements imply an NO flux from the feed of about 1.3 × 10-3 g m-2 h-1, but these relatively low fluxes are inconsistent with the elevated NO concentrations observed during August 2011. This implies that either the flux chamber method grossly underestimates the true NO emissions from feed, or that most of the ambient NO measured at the dairy is from other sources. Emissions from farm machinery may account for the NO concentrations observed. Animal feed thus appears to be a small contributor to NOx emissions within Central California.

A generalized regression model of arsenic variations in the shallow groundwater of Bangladesh

PubMed Central

Taylor, Richard G.; Chandler, Richard E.

2015-01-01

Abstract Localized studies of arsenic (As) in Bangladesh have reached disparate conclusions regarding the impact of irrigation‐induced recharge on As concentrations in shallow (≤50 m below ground level) groundwater. We construct generalized regression models (GRMs) to describe observed spatial variations in As concentrations in shallow groundwater both (i) nationally, and (ii) regionally within Holocene deposits where As concentrations in groundwater are generally high (>10 μg L−1). At these scales, the GRMs reveal statistically significant inverse associations between observed As concentrations and two covariates: (1) hydraulic conductivity of the shallow aquifer and (2) net increase in mean recharge between predeveloped and developed groundwater‐fed irrigation periods. Further, the GRMs show that the spatial variation of groundwater As concentrations is well explained by not only surface geology but also statistical interactions (i.e., combined effects) between surface geology and mean groundwater recharge, thickness of surficial silt and clay, and well depth. Net increases in recharge result from intensive groundwater abstraction for irrigation, which induces additional recharge where it is enabled by a permeable surface geology. Collectively, these statistical associations indicate that irrigation‐induced recharge serves to flush mobile As from shallow groundwater. PMID:27524841

A mathematical modelling approach to assessing the reliability of biomarkers of glutathione metabolism.

PubMed

Geenen, Suzanne; du Preez, Franco B; Reed, Michael; Nijhout, H Frederik; Kenna, J Gerry; Wilson, Ian D; Westerhoff, Hans V; Snoep, Jacky L

2012-07-16

One of the main pathways for the detoxification of reactive metabolites in the liver involves glutathione conjugation. Metabolic profiling studies have shown paradoxical responses in glutathione-related biochemical pathways. One of these is the increase in 5-oxoproline and ophthalmic acid concentrations with increased dosage of paracetamol. Experimental studies have thus far failed to resolve these paradoxes and the robustness of how these proposed biomarkers correlate with liver glutathione levels has been questioned. To better understand how these biomarkers behave in the glutathione system a kinetic model of this pathway was made. By using metabolic control analysis and by simulating biomarker levels under a variety of conditions, we found that 5-oxoproline and ophthalmic acid concentrations may not only depend on the glutathione but also on the methionine status of the cell. We show that neither of the two potential biomarkers are reliable on their own since they need additional information about the methionine status of the system to relate them uniquely to intracellular glutathione concentration. However, when both biomarkers are measured simultaneously a direct inference of the glutathione concentration can be made, irrespective of the methionine concentration in the system. Copyright © 2011 Elsevier B.V. All rights reserved.

Mercury accumulation in sea lamprey (Petromyzon marinus) from Lake Huron

USGS Publications Warehouse

Madenjian, Charles P.; Johnson, Nicholas S.; Siefkes, Michael J.; Dettmers, John M.; Blum, Joel D.; Johnson, Marcus W.

2014-01-01

We determined whole-fish total mercury (Hg) concentrations of 40 male and 40 female adult sea lampreys (Petromyzon marinus) captured in the Cheboygan River, a tributary to Lake Huron, during May 2011. In addition, bioenergetics modeling was used to explore the effects of sex-related differences in activity and resting (standard) metabolic rate (SMR) on mercury accumulation. The grand mean for Hg concentrations was 519 ng/g (standard error of the mean = 46 ng/g). On average, males were 16% higher in Hg concentration than females. Bioenergetics modeling results indicated that 14% higher activity and SMR in males would account for this observed sex difference in Hg concentrations. We concluded that the higher Hg concentration in males was most likely due to higher rate of energy expenditure in males, stemming from greater activity and SMR. Our findings have implications for estimating the effects of sea lamprey populations on mercury cycling within ecosystems, as well as for the proposed opening of sea lamprey fisheries. Eventually, our results may prove useful in improving control of sea lamprey, a pest responsible for substantial damage to fisheries in lakes where it is not native.

The use of groundwater age as a calibration target

USGS Publications Warehouse

Konikow, Leonard F.; Hornberger, G.Z.; Putnam, L.D.; Shapiro, A.M.; Zinn, B.A.

2008-01-01

Groundwater age (or residence time), as estimated on the basis of concentrations of one or more environmental tracers, can provide a useful and independent calibration target for groundwater models. However, concentrations of environmental tracers are affected by the complexities and mixing inherent in groundwater flow through heterogeneous media, especially in the presence of pumping wells. An analysis of flow and age distribution in the Madison aquifer in South Dakota, USA, illustrates the additional benefits and difficulties of using age as a calibration target. Alternative numerical approaches to estimating travel time and age with backward particle tracking are assessed, and the resulting estimates are used to refine estimates of effective porosity and to help assess the adequacy and credibility of the flow model.

Recurrent diarrhea in children living in areas with high levels of nitrate in drinking water.

PubMed

Gupta, S K; Gupta, R C; Gupta, A B; Seth, A K; Bassin, J K; Gupta, A; Sharma, M L

2001-01-01

Given that there was documented evidence of an association between diarrhea and high nitrate ingestion, the authors examined drinking water nitrate concentration and its possible correlation(s) with methemoglobin levels, cytochrome b5 reductase activity, and recurrent diarrhea. In addition, the authors studied histopathological changes in the intestines of rabbits in an animal model. Five village areas were studied, and nitrate concentrations (expressed in mg of nitrate per liter of water) of 26, 45, 95, 220, and 459 existed in the respective villages. The study included 88 randomly selected children who were 8 yr of age or younger; they represented 10% of the total population of each of the areas. Detailed histories of recurrent diarrhea were noted, and medical examinations were conducted. Cytochrome b5 reductase activity and methemoglobin levels were estimated biochemically. Collected data were analyzed statistically with Microsoft Excel software. In addition, the authors exposed rabbits to various levels of nitrate, and histopathological changes of the stomach and intestine (small and large) were evaluated. There was a strong relationship between nitrate concentration and recurrent diarrhea; 80% of the recurrent diarrhea cases were explained by nitrate concentration alone. In the rabbit intestines, lymphocytic infiltration and hyperplasia characterized the submucosa as nitrate concentrations increased.

Evaluation of modeling NO2 concentrations driven by satellite-derived and bottom-up emission inventories using in situ measurements over China

NASA Astrophysics Data System (ADS)

Liu, Fei; van der A, Ronald J.; Eskes, Henk; Ding, Jieying; Mijling, Bas

2018-03-01

Chemical transport models together with emission inventories are widely used to simulate NO2 concentrations over China, but validation of the simulations with in situ measurements has been extremely limited. Here we use ground measurements obtained from the air quality monitoring network recently developed by the Ministry of Environmental Protection of China to validate modeling surface NO2 concentrations from the CHIMERE regional chemical transport model driven by the satellite-derived DECSO and the bottom-up MIX emission inventories. We applied a correction factor to the observations to account for the interferences of other oxidized nitrogen compounds (NOz), based on the modeled ratio of NO2 to NOz. The model accurately reproduces the spatial variability in NO2 from in situ measurements, with a spatial correlation coefficient of over 0.7 for simulations based on both inventories. A negative and positive bias is found for the simulation with the DECSO (slope = 0.74 and 0.64 for the daily mean and daytime only) and the MIX (slope = 1.3 and 1.1) inventories, respectively, suggesting an underestimation and overestimation of NOx emissions from corresponding inventories. The bias between observed and modeled concentrations is reduced, with the slope dropping from 1.3 to 1.0 when the spatial distribution of NOx emissions in the DECSO inventory is applied as the spatial proxy for the MIX inventory, which suggests an improvement of the distribution of emissions between urban and suburban or rural areas in the DECSO inventory compared to that used in the bottom-up inventory. A rough estimate indicates that the observed concentrations, from sites predominantly placed in the populated urban areas, may be 10-40 % higher than the corresponding model grid cell mean. This reduces the estimate of the negative bias of the DECSO-based simulation to the range of -30 to 0 % on average and more firmly establishes that the MIX inventory is biased high over major cities. The performance of the model is comparable over seasons, with a slightly worse spatial correlation in summer due to the difficulties in resolving the more active NOx photochemistry and larger concentration gradients in summer by the model. In addition, the model well captures the daytime diurnal cycle but shows more significant disagreement between simulations and measurements during nighttime, which likely produces a positive model bias of about 15 % in the daily mean concentrations. This is most likely related to the uncertainty in vertical mixing in the model at night.

Evaluation of Modeling NO2 Concentrations Driven by Satellite-Derived and Bottom-Up Emission Inventories Using In-Situ Measurements Over China

NASA Technical Reports Server (NTRS)

Liu, Fei; van der A, Ronald J.; Eskes, Henk; Ding, Jieying; Mijling, Bas

2018-01-01

Chemical transport models together with emission inventories are widely used to simulate NO2 concentrations over China, but validation of the simulations with in situ measurements has been extremely limited. Here we use ground measurements obtained from the air quality monitoring network recently developed by the Ministry of Environmental Protection of China to validate modeling surface NO2 concentrations from the CHIMERE regional chemical transport model driven by the satellite-derived DECSO and the bottom-up MIX emission inventories. We applied a correction factor to the observations to account for the interferences of other oxidized nitrogen compounds (NOz), based on the modeled ratio of NO2 to NOz. The model accurately reproduces the spatial variability in NO2 from in situ measurements, with a spatial correlation coefficient of over 0.7 for simulations based on both inventories. A negative and positive bias is found for the simulation with the DECSO (slopeD0.74 and 0.64 for the daily mean and daytime only) and the MIX (slopeD1.3 and 1.1) inventories, respectively, suggesting an underestimation and overestimation of NOx emissions from corresponding inventories. The bias between observed and modeled concentrations is reduced, with the slope dropping from 1.3 to 1.0 when the spatial distribution of NOx emissions in the DECSO inventory is applied as the spatial proxy for the MIX inventory, which suggests an improvement of the distribution of emissions between urban and suburban or rural areas in the DECSO inventory compared to that used in the bottom-up inventory. A rough estimate indicates that the observed concentrations, from sites predominantly placed in the populated urban areas, may be 10-40% higher than the corresponding model grid cell mean. This reduces the estimate of the negative bias of the DECSO-based simulation to the range of -30 to 0% on average and more firmly establishes that the MIX inventory is biased high over major cities. The performance of the model is comparable over seasons, with a slightly worse spatial correlation in summer due to the difficulties in resolving the more active NOx photochemistry and larger concentration gradients in summer by the model. In addition, the model well captures the daytime diurnal cycle but shows more significant disagreement between simulations and measurements during nighttime, which likely produces a positive model bias of about 15% in the daily mean concentrations. This is most likely related to the uncertainty in vertical mixing in the model at night.

Nowcasting Beach Advisories at Ohio Lake Erie Beaches

USGS Publications Warehouse

Francy, Donna S.; Darner, Robert A.

2007-01-01

Data were collected during the recreational season of 2007 to test and refine predictive models at three Lake Erie beaches. In addition to E. coli concentrations, field personnel collected or compiled data for environmental and water-quality variables expected to affect E. coli concentrations including turbidity, wave height, water temperature, lake level, rainfall, and antecedent dry days and wet days. At Huntington (Bay Village) and Edgewater (Cleveland) during 2007, the models provided correct responses 82.7 and 82.1 percent of the time; these percentages were greater than percentages obtained using the previous day?s E. coli concentrations (current method). In contrast, at Villa Angela during 2007, the model provided correct responses only 61.3 percent of the days monitored. The data from 2007 were added to existing datasets and the larger datasets were split into two (Huntington) or three (Edgewater) segments by date based on the occurrence of false negatives and positives (named ?season 1, season 2, season 3?). Models were developed for dated segments and for combined datasets. At Huntington, the summed responses for separate best models for seasons 1 and 2 provided a greater percentage of correct responses (85.6 percent) than the one combined best model (83.1 percent). Similar results were found for Edgewater. Water resource managers will determine how to apply these models to the Internet-based ?nowcast? system for issuing water-quality advisories during 2008.

Prospective inverse associations of sex hormone concentrations in men with biomarkers of inflammation and oxidative stress.

PubMed

Haring, Robin; Baumeister, Sebastian E; Völzke, Henry; Dörr, Marcus; Kocher, Thomas; Nauck, Matthias; Wallaschofski, Henri

2012-01-01

The suggested associations between sex hormone concentrations and inflammatory biomarkers in men originate from cross-sectional studies and small-scale clinical trials. But prior studies have not investigated longitudinal associations. Overall, 1344 men aged 20-79 years from the population-based cohort Study of Health in Pomerania were followed up for 5.0 (median) years. We used multivariable regression models to analyze cross-sectional and longitudinal associations of serum sex hormone concentrations (total testosterone [TT], sex hormone-binding globulin [SHBG], calculated free testosterone [free T], and dehydroepiandrosterone sulfate [DHEAS]) with biomarkers of inflammation (fibrinogen, high-sensitive C-reactive protein [hsCRP], and white blood cell count [WBC]) and oxidative stress (γ-glutamyl transferase [GGT]) using ordinary least square regression and generalized estimating equation models, respectively. Cross-sectional models revealed borderline associations of sex hormone concentrations with hsCRP, WBC, and GGT levels that were not retained after multivariable adjustment. Longitudinal multivariable analyses revealed an inverse association of baseline TT, free T, and DHEAS concentrations with change in fibrinogen levels (per SD decrement in TT, 0.25 [95% confidence interval, 0.04-0.45]; in free T, 0.30 [0.09-0.51]; and in DHEAS, 0.23 [0.11-0.36]). Furthermore, baseline DHEAS concentrations were inversely associated with change in WBC levels (per SD decrement, 0.53 [0.24-0.82]). Baseline TT, SHBG, free T, and DHEAS concentrations were also inversely associated with change in GGT after multivariable adjustment. The present study is the first to demonstrate prospective inverse associations between sex hormone concentrations and markers of inflammation and oxidative stress in men. Additional studies are warranted to elucidate potential mechanisms underlying the revealed associations.

Large scale air pollution estimation method combining land use regression and chemical transport modeling in a geostatistical framework.

PubMed

Akita, Yasuyuki; Baldasano, Jose M; Beelen, Rob; Cirach, Marta; de Hoogh, Kees; Hoek, Gerard; Nieuwenhuijsen, Mark; Serre, Marc L; de Nazelle, Audrey

2014-04-15

In recognition that intraurban exposure gradients may be as large as between-city variations, recent air pollution epidemiologic studies have become increasingly interested in capturing within-city exposure gradients. In addition, because of the rapidly accumulating health data, recent studies also need to handle large study populations distributed over large geographic domains. Even though several modeling approaches have been introduced, a consistent modeling framework capturing within-city exposure variability and applicable to large geographic domains is still missing. To address these needs, we proposed a modeling framework based on the Bayesian Maximum Entropy method that integrates monitoring data and outputs from existing air quality models based on Land Use Regression (LUR) and Chemical Transport Models (CTM). The framework was applied to estimate the yearly average NO2 concentrations over the region of Catalunya in Spain. By jointly accounting for the global scale variability in the concentration from the output of CTM and the intraurban scale variability through LUR model output, the proposed framework outperformed more conventional approaches.

Modeling physiological resistance in bacterial biofilms.

PubMed

Cogan, N G; Cortez, Ricardo; Fauci, Lisa

2005-07-01

A mathematical model of the action of antimicrobial agents on bacterial biofilms is presented. The model includes the fluid dynamics in and around the biofilm, advective and diffusive transport of two chemical constituents and the mechanism of physiological resistance. Although the mathematical model applies in three dimensions, we present two-dimensional simulations for arbitrary biofilm domains and various dosing strategies. The model allows the prediction of the spatial evolution of bacterial population and chemical constituents as well as different dosing strategies based on the fluid motion. We find that the interaction between the nutrient and the antimicrobial agent can reproduce survival curves which are comparable to other model predictions as well as experimental results. The model predicts that exposing the biofilm to low concentration doses of antimicrobial agent for longer time is more effective than short time dosing with high antimicrobial agent concentration. The effects of flow reversal and the roughness of the fluid/biofilm are also investigated. We find that reversing the flow increases the effectiveness of dosing. In addition, we show that overall survival decreases with increasing surface roughness.

Spatial analysis of land use and shallow groundwater vulnerability in the watershed adjacent to Assateague Island National Seashore, Maryland and Virginia, USA

USGS Publications Warehouse

LaMotte, A.E.; Greene, E.A.

2007-01-01

Spatial relations between land use and groundwater quality in the watershed adjacent to Assateague Island National Seashore, Maryland and Virginia, USA were analyzed by the use of two spatial models. One model used a logit analysis and the other was based on geostatistics. The models were developed and compared on the basis of existing concentrations of nitrate as nitrogen in samples from 529 domestic wells. The models were applied to produce spatial probability maps that show areas in the watershed where concentrations of nitrate in groundwater are likely to exceed a predetermined management threshold value. Maps of the watershed generated by logistic regression and probability kriging analysis showing where the probability of nitrate concentrations would exceed 3 mg/L (>0.50) compared favorably. Logistic regression was less dependent on the spatial distribution of sampled wells, and identified an additional high probability area within the watershed that was missed by probability kriging. The spatial probability maps could be used to determine the natural or anthropogenic factors that best explain the occurrence and distribution of elevated concentrations of nitrate (or other constituents) in shallow groundwater. This information can be used by local land-use planners, ecologists, and managers to protect water supplies and identify land-use planning solutions and monitoring programs in vulnerable areas. ?? 2006 Springer-Verlag.

Exposure and effects of perfluoroalkyl substances in tree swallows nesting in Minnesota and Wisconsin, USA

USGS Publications Warehouse

Custer, Christine M.; Custer, Thomas W.; Dummer, Paul; Etterson, Matthew A.; Thogmartin, Wayne E.; Wu, Qian; Kannan, Kurunthachalam; Trowbridge, Annette; McKann, Patrick C.

2013-01-01

The exposure and effects of perfluoroalkyl substances (PFASs) were studied at eight locations in Minnesota and Wisconsin between 2007 and 2011 using tree swallows (Tachycineta bicolor). Concentrations of PFASs were quantified as were reproductive success end points. The sample egg method was used wherein an egg sample is collected, and the hatching success of the remaining eggs in the nest is assessed. The association between PFAS exposure and reproductive success was assessed by site comparisons, logistic regression analysis, and multistate modeling, a technique not previously used in this context. There was a negative association between concentrations of perfluorooctane sulfonate (PFOS) in eggs and hatching success. The concentration at which effects became evident (150–200 ng/g wet weight) was far lower than effect levels found in laboratory feeding trials or egg-injection studies of other avian species. This discrepancy was likely because behavioral effects and other extrinsic factors are not accounted for in these laboratory studies and the possibility that tree swallows are unusually sensitive to PFASs. The results from multistate modeling and simple logistic regression analyses were nearly identical. Multistate modeling provides a better method to examine possible effects of additional covariates and assessment of models using Akaike information criteria analyses. There was a credible association between PFOS concentrations in plasma and eggs, so extrapolation between these two commonly sampled tissues can be performed.

Sediment acoustic index method for computing continuous suspended-sediment concentrations

USGS Publications Warehouse

Landers, Mark N.; Straub, Timothy D.; Wood, Molly S.; Domanski, Marian M.

2016-07-11

Once developed, sediment acoustic index ratings must be validated with additional suspended-sediment samples, beyond the period of record used in the rating development, to verify that the regression model continues to adequately represent sediment conditions within the stream. Changes in ADVM configuration or installation, or replacement with another ADVM, may require development of a new rating. The best practices described in this report can be used to develop continuous estimates of suspended-sediment concentration and load using sediment acoustic surrogates to enable more informed and accurate responses to diverse sedimentation issues.

Multivariate optical computing using a digital micromirror device for fluorescence and Raman spectroscopy.

PubMed

Smith, Zachary J; Strombom, Sven; Wachsmann-Hogiu, Sebastian

2011-08-29

A multivariate optical computer has been constructed consisting of a spectrograph, digital micromirror device, and photomultiplier tube that is capable of determining absolute concentrations of individual components of a multivariate spectral model. We present experimental results on ternary mixtures, showing accurate quantification of chemical concentrations based on integrated intensities of fluorescence and Raman spectra measured with a single point detector. We additionally show in simulation that point measurements based on principal component spectra retain the ability to classify cancerous from noncancerous T cells.

Electron concentration in highly resistive GaN substrates co-doped with Si, C, and Fe

NASA Astrophysics Data System (ADS)

Tokuda, Hirokuni; Suzuki, Kosuke; Asubar, Joel T.; Kuzuhara, Masaaki

2018-07-01

Electron concentration in highly resistive GaN substrates with intentional iron (Fe) dopants as well as unintentionally incorporated silicon (Si) and carbon (C) dopants has been investigated. Si, C, and Fe atomic concentrations were 2 × 1017, 1 × 1016, and 1 × 1019 cm‑3, respectively as measured by secondary ion mass spectroscopy (SIMS). Temperature dependence of current–voltage (I–V) characteristics revealed that the resistivity (ρ) was 3.8 × 109 Ω cm at 300 K and monotonously decreased to 3.1 × 104 Ω cm at 570 K, giving an activation energy of 0.63 eV. Electron concentration (n) was modeled using analytical equation assuming three impurity levels of Si donor, C and Fe acceptors. The n of 5.0 × 107 and 3.1 × 1012 cm‑3 at 300 and 570 K, respectively, with an effective activation energy of 0.60 eV, were derived based on the model. These calculated electron concentration values are in good agreement with the experimental results. In addition, quantitatively analyzed results revealed that around 2 orders of magnitude reduction of n is expected by increasing doping concentration of Fe from 1.0 × 1018 to 1.0 × 1020 cm‑3.

Determination of carboxyhaemoglobin in humans following low-level exposures to carbon monoxide.

PubMed

Gosselin, Nathalie H; Brunet, Robert C; Carrier, Gaétan

2009-11-01

This study proposes to estimate carboxyhaemoglobin (COHb) levels in the blood of men and women of various ages exposed to common concentrations of carbon monoxide (CO) using a model with only one free parameter while integrating alveoli-blood and blood-tissue CO exchanges. The model retained is essentially that of Coburn et al. (1965) with two important additions: an alveoli compartment for the dynamics of CO exchanges between alveoli and blood, and a compartment for the significant amounts of CO bound to heme proteins in extravascular spaces. The model was validated by comparing its simulations with various published data sets for the COHb time profiles of volunteers exposed to known CO concentrations. Once the model was validated, it was used to simulate various situations of interest for their impact on public health. This approach yields reliable estimations of the time profiles of COHb levels resulting from different levels of CO exposure over various periods of time and under various conditions (resting, exercise, working, and smoking). The non-linear kinetics of CO, observed experimentally, were correctly reproduced by simulations with the model. Simulations were also carried out iteratively to determine the exposure times and CO concentrations in ambient air needed to reach the maximum levels of COHb recommended by Health Canada, the U.S. Environmental Protection Agency (EPA), and the World Health Organisation (WHO) for each age group of the general population. The lowest CO concentrations leading to maximum COHb levels of 1.5, 2, and 2.5% were determined.

Design of experiments and data analysis challenges in calibration for forensics applications

DOE PAGES

Anderson-Cook, Christine M.; Burr, Thomas L.; Hamada, Michael S.; ...

2015-07-15

Forensic science aims to infer characteristics of source terms using measured observables. Our focus is on statistical design of experiments and data analysis challenges arising in nuclear forensics. More specifically, we focus on inferring aspects of experimental conditions (of a process to produce product Pu oxide powder), such as temperature, nitric acid concentration, and Pu concentration, using measured features of the product Pu oxide powder. The measured features, Y, include trace chemical concentrations and particle morphology such as particle size and shape of the produced Pu oxide power particles. Making inferences about the nature of inputs X that were usedmore » to create nuclear materials having particular characteristics, Y, is an inverse problem. Therefore, statistical analysis can be used to identify the best set (or sets) of Xs for a new set of observed responses Y. One can fit a model (or models) such as Υ = f(Χ) + error, for each of the responses, based on a calibration experiment and then “invert” to solve for the best set of Xs for a new set of Ys. This perspectives paper uses archived experimental data to consider aspects of data collection and experiment design for the calibration data to maximize the quality of the predicted Ys in the forward models; that is, we assume that well-estimated forward models are effective in the inverse problem. In addition, we consider how to identify a best solution for the inferred X, and evaluate the quality of the result and its robustness to a variety of initial assumptions, and different correlation structures between the responses. In addition, we also briefly review recent advances in metrology issues related to characterizing particle morphology measurements used in the response vector, Y.« less

Design of experiments and data analysis challenges in calibration for forensics applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson-Cook, Christine M.; Burr, Thomas L.; Hamada, Michael S.

Forensic science aims to infer characteristics of source terms using measured observables. Our focus is on statistical design of experiments and data analysis challenges arising in nuclear forensics. More specifically, we focus on inferring aspects of experimental conditions (of a process to produce product Pu oxide powder), such as temperature, nitric acid concentration, and Pu concentration, using measured features of the product Pu oxide powder. The measured features, Y, include trace chemical concentrations and particle morphology such as particle size and shape of the produced Pu oxide power particles. Making inferences about the nature of inputs X that were usedmore » to create nuclear materials having particular characteristics, Y, is an inverse problem. Therefore, statistical analysis can be used to identify the best set (or sets) of Xs for a new set of observed responses Y. One can fit a model (or models) such as Υ = f(Χ) + error, for each of the responses, based on a calibration experiment and then “invert” to solve for the best set of Xs for a new set of Ys. This perspectives paper uses archived experimental data to consider aspects of data collection and experiment design for the calibration data to maximize the quality of the predicted Ys in the forward models; that is, we assume that well-estimated forward models are effective in the inverse problem. In addition, we consider how to identify a best solution for the inferred X, and evaluate the quality of the result and its robustness to a variety of initial assumptions, and different correlation structures between the responses. In addition, we also briefly review recent advances in metrology issues related to characterizing particle morphology measurements used in the response vector, Y.« less

Association between air pollution and daily mortality and hospital admission due to ischaemic heart diseases in Hong Kong

NASA Astrophysics Data System (ADS)

Tam, Wilson Wai San; Wong, Tze Wai; Wong, Andromeda H. S.

2015-11-01

Ischaemic heart disease (IHD) is one of the leading causes of death worldwide. The effects of air pollution on IHD mortalities have been widely reported. Fewer studies focus on IHD morbidities and PM2.5, especially in Asia. To explore the associations between short-term exposure to air pollution and morbidities and mortalities from IHD, we conducted a time series study using a generalized additive model that regressed the daily numbers of IHD mortalities and hospital admissions on daily mean concentrations of the following air pollutants: nitrogen dioxide (NO2), particulate matter with an aerodynamic diameter less than 10 μm (PM10), particulate matter with an aerodynamic diameter less than 2.5 μm (PM2.5), ozone (O3), and sulfur dioxide (SO2). The relative risks (RR) of IHD deaths and hospital admissions per 10 μg/m3 increase in the concentration of each air pollutant were derived in single pollutant models. Multipollutant models were also constructed to estimate their RRs controlling for other pollutants. Significant RRs were observed for all five air pollutants, ranging from 1.008 to 1.032 per 10 μg/m3 increase in air pollutant concentrations for IHD mortality and from 1.006 to 1.021 per 10 μg/m3 for hospital admissions for IHD. In the multipollutant model, only NO2 remained significant for IHD mortality while SO2 and PM2.5 was significantly associated with hospital admissions. This study provides additional evidence that mortalities and hospital admissions for IHD are significantly associated with air pollution. However, we cannot attribute these health effects to a specific air pollutant, owing to high collinearity between some air pollutants.

Bioturbation and dissolved organic matter enhance contaminant fluxes from sediment treated with powdered and granular activated carbon.

PubMed

Kupryianchyk, D; Noori, A; Rakowska, M I; Grotenhuis, J T C; Koelmans, A A

2013-05-21

Sediment amendment with activated carbon (AC) is a promising technique for in situ sediment remediation. To date it is not clear whether this technique sufficiently reduces sediment-to-water fluxes of sediment-bound hydrophobic organic chemicals (HOCs) in the presence of bioturbators. Here, we report polychlorobiphenyl (PCB) pore water concentrations, fluxes, mass transfer coefficients, and survival data of two benthic species, for four treatments: no AC addition (control), powdered AC addition, granular AC addition and addition and subsequent removal of GAC (sediment stripping). AC addition decreased mass fluxes but increased apparent mass transfer coefficients because of dissolved organic carbon (DOC) facilitated transport across the benthic boundary layer (BBL). In turn, DOC concentrations depended on bioturbator activity which was high for the PAC tolerant species Asellus aquaticus and low for AC sensitive species Lumbriculus variegatus. A dual BBL resistance model combining AC effects on gradients, DOC facilitated transport and biodiffusion was evaluated against the data and showed how the type of resistance differs with treatment and chemical hydrophobicity. Data and simulations illustrate the complex interplay between AC and contaminant toxicity to benthic organisms and how differences in species tolerance affect mass fluxes from sediment to the water column.

A first European scale multimedia fate modelling of BDE-209 from 1970 to 2020.

PubMed

Earnshaw, Mark R; Jones, Kevin C; Sweetman, Andy J

2015-01-01

The European Variant Berkeley Trent (EVn-BETR) multimedia fugacity model is used to test the validity of previously derived emission estimates and predict environmental concentrations of the main decabromodiphenyl ether congener, BDE-209. The results are presented here and compared with measured environmental data from the literature. Future multimedia concentration trends are predicted using three emission scenarios (Low, Realistic and High) in the dynamic unsteady state mode covering the period 1970-2020. The spatial and temporal distributions of emissions are evaluated. It is predicted that BDE-209 atmospheric concentrations peaked in 2004 and will decline to negligible levels by 2025. Freshwater concentrations should have peaked in 2011, one year after the emissions peak with sediment concentrations peaking in 2013. Predicted atmospheric concentrations are in good agreement with measured data for the Realistic (best estimate of emissions) and High (worst case scenario) emission scenarios. The Low emission scenario consistently underestimates measured data. The German unilateral ban on the use of DecaBDE in the textile industry is simulated in an additional scenario, the effects of which are mainly observed within Germany with only a small effect on the surrounding areas. Overall, the EVn-BTER model predicts atmospheric concentrations reasonably well, within a factor of 5 and 1.2 for the Realistic and High emission scenarios respectively, providing partial validation for the original emission estimate. Total mean MEC:PEC shows the High emission scenario predicts the best fit between air, freshwater and sediment data. An alternative spatial distribution of emissions is tested, based on higher consumption in EBFRIP member states, resulting in improved agreement between MECs and PECs in comparison with the Uniform spatial distribution based on population density. Despite good agreement between modelled and measured point data, more long-term monitoring datasets are needed to compare predicted trends in concentration to determine the rate of change of POPs within the environment. Copyright © 2014 Elsevier Ltd. All rights reserved.

Decadal application of WRF/Chem for regional air quality and climate modeling over the U.S. under the representative concentration pathways scenarios. Part 1: Model evaluation and impact of downscaling

NASA Astrophysics Data System (ADS)

Yahya, Khairunnisa; Wang, Kai; Campbell, Patrick; Chen, Ying; Glotfelty, Timothy; He, Jian; Pirhalla, Michael; Zhang, Yang

2017-03-01

An advanced online-coupled meteorology-chemistry model, i.e., the Weather Research and Forecasting Model with Chemistry (WRF/Chem), is applied for current (2001-2010) and future (2046-2055) decades under the representative concentration pathways (RCP) 4.5 and 8.5 scenarios to examine changes in future climate, air quality, and their interactions. In this Part I paper, a comprehensive model evaluation is carried out for current decade to assess the performance of WRF/Chem and WRF under both scenarios and the benefits of downscaling the North Carolina State University's (NCSU) version of the Community Earth System Model (CESM_NCSU) using WRF/Chem. The evaluation of WRF/Chem shows an overall good performance for most meteorological and chemical variables on a decadal scale. Temperature at 2-m is overpredicted by WRF (by ∼0.2-0.3 °C) but underpredicted by WRF/Chem (by ∼0.3-0.4 °C), due to higher radiation from WRF. Both WRF and WRF/Chem show large overpredictions for precipitation, indicating limitations in their microphysics or convective parameterizations. WRF/Chem with prognostic chemical concentrations, however, performs much better than WRF with prescribed chemical concentrations for radiation variables, illustrating the benefit of predicting gases and aerosols and representing their feedbacks into meteorology in WRF/Chem. WRF/Chem performs much better than CESM_NCSU for most surface meteorological variables and O3 hourly mixing ratios. In addition, WRF/Chem better captures observed temporal and spatial variations than CESM_NCSU. CESM_NCSU performance for radiation variables is comparable to or better than WRF/Chem performance because of the model tuning in CESM_NCSU that is routinely made in global models.

Combined Recirculatory-compartmental Population Pharmacokinetic Modeling of Arterial and Venous Plasma S(+) and R(-) Ketamine Concentrations.

PubMed

Henthorn, Thomas K; Avram, Michael J; Dahan, Albert; Gustafsson, Lars L; Persson, Jan; Krejcie, Tom C; Olofsen, Erik

2018-05-16

The pharmacokinetics of infused drugs have been modeled without regard for recirculatory or mixing kinetics. We used a unique ketamine dataset with simultaneous arterial and venous blood sampling, during and after separate S(+) and R(-) ketamine infusions, to develop a simplified recirculatory model of arterial and venous plasma drug concentrations. S(+) or R(-) ketamine was infused over 30 min on two occasions to 10 healthy male volunteers. Frequent, simultaneous arterial and forearm venous blood samples were obtained for up to 11 h. A multicompartmental pharmacokinetic model with front-end arterial mixing and venous blood components was developed using nonlinear mixed effects analyses. A three-compartment base pharmacokinetic model with additional arterial mixing and arm venous compartments and with shared S(+)/R(-) distribution kinetics proved superior to standard compartmental modeling approaches. Total pharmacokinetic flow was estimated to be 7.59 ± 0.36 l/min (mean ± standard error of the estimate), and S(+) and R(-) elimination clearances were 1.23 ± 0.04 and 1.06 ± 0.03 l/min, respectively. The arm-tissue link rate constant was 0.18 ± 0.01 min and the fraction of arm blood flow estimated to exchange with arm tissue was 0.04 ± 0.01. Arterial drug concentrations measured during drug infusion have two kinetically distinct components: partially or lung-mixed drug and fully mixed-recirculated drug. Front-end kinetics suggest the partially mixed concentration is proportional to the ratio of infusion rate and total pharmacokinetic flow. This simplified modeling approach could lead to more generalizable models for target-controlled infusions and improved methods for analyzing pharmacokinetic-pharmacodynamic data.

Use of a Generalized Additive Model to Investigate Key Abiotic Factors Affecting Microcystin Cellular Quotas in Heavy Bloom Areas of Lake Taihu

PubMed Central

Tao, Min; Xie, Ping; Chen, Jun; Qin, Boqiang; Zhang, Dawen; Niu, Yuan; Zhang, Meng; Wang, Qing; Wu, Laiyan

2012-01-01

Lake Taihu is the third largest freshwater lake in China and is suffering from serious cyanobacterial blooms with the associated drinking water contamination by microcystin (MC) for millions of citizens. So far, most studies on MCs have been limited to two small bays, while systematic research on the whole lake is lacking. To explain the variations in MC concentrations during cyanobacterial bloom, a large-scale survey at 30 sites across the lake was conducted monthly in 2008. The health risks of MC exposure were high, especially in the northern area. Both Microcystis abundance and MC cellular quotas presented positive correlations with MC concentration in the bloom seasons, suggesting that the toxic risks during Microcystis proliferations were affected by variations in both Microcystis density and MC production per Microcystis cell. Use of a powerful predictive modeling tool named generalized additive model (GAM) helped visualize significant effects of abiotic factors related to carbon fixation and proliferation of Microcystis (conductivity, dissolved inorganic carbon (DIC), water temperature and pH) on MC cellular quotas from recruitment period of Microcystis to the bloom seasons, suggesting the possible use of these factors, in addition to Microcystis abundance, as warning signs to predict toxic events in the future. The interesting relationship between macrophytes and MC cellular quotas of Microcystis (i.e., high MC cellular quotas in the presence of macrophytes) needs further investigation. PMID:22384128

Application of Differential Colorimetry To Evaluate Anthocyanin-Flavonol-Flavanol Ternary Copigmentation Interactions in Model Solutions.

PubMed

Gordillo, Belén; Rodríguez-Pulido, Francisco J; González-Miret, M Lourdes; Quijada-Morín, Natalia; Rivas-Gonzalo, Julián C; García-Estévez, Ignacio; Heredia, Francisco J; Escribano-Bailón, M Teresa

2015-09-09

The combined effect of anthocyanin-flavanol-flavonol ternary interactions on the colorimetric and chemical stability of malvidin-3-glucoside has been studied. Model solutions with fixed malvidin-3-glucoside/(+)-catechin ratio (MC) and variable quercetin-3-β-d-glucoside concentration (MC+Q) and solutions with fixed malvidin-3-glucoside/quercetin-3-β-d-glucoside ratio (MQ) and variable (+)-catechin concentration (MQ+C) were tested at levels closer to those existing in wines. Color variations during storage were evaluated by differential colorimetry. Changes in the anthocyanin concentration were monitored by HPLC-DAD. CIELAB color-difference formulas were demonstrated to be of practical interest to assess the stronger and more stable interaction of quercetin-3-β-d-glucoside with MC binary mixture than (+)-catechin with MQ mixture. The results imply that MC+Q ternary solutions kept their intensity and bluish tonalities for a longer time in comparison to MQ+C solutions. The stability of malvidin-3-glucoside improves when the concentration of quercetin-3-β-d-glucoside increases in MC+Q mixtures, whereas the addition of (+)-catechin in MQ+C mixtures resulted in an opposite effect.

A statistical and experimental approach for assessing the preservation of plant lipids in soil

NASA Astrophysics Data System (ADS)

Mueller, K. E.; Eissenstat, D. M.; Oleksyn, J.; Freeman, K. H.

2011-12-01

Plant-derived lipids contribute to stable soil organic matter, but further interpretations of their abundance in soils are limited because the factors that control lipid preservation are poorly understood. Using data from a long-term field experiment and simple statistical models, we provide novel constraints on several predictors of the concentration of hydrolyzable lipids in forest mineral soils. Focal lipids included common monomers of cutin, suberin, and plant waxes present in tree leaves and roots. Soil lipid concentrations were most strongly influenced by the concentrations of lipids in leaves and roots of the overlying trees, but were also affected by the type of lipid (e.g. alcohols vs. acids), lipid chain length, and whether lipids originated in leaves or roots. Collectively, these factors explained ~80% of the variation in soil lipid concentrations beneath 11 different tree species. In order to use soil lipid analyses to test and improve conceptual models of soil organic matter stabilization, additional studies that provide experimental and quantitative (i.e. statistical) constraints on plant lipid preservation are needed.

A model predicting waterborne cadmium bioaccumulation in Gammarus pulex: the effects of dissolved organic ligands, calcium, and temperature.

PubMed

Pellet, Bastien; Geffard, Olivier; Lacour, Céline; Kermoal, Thomas; Gourlay-francé, Catherine; Tusseau-vuillemin, Marie-hélène

2009-11-01

Metal bioavailability depends on the presence of organic ligands in the water and on the concentrations of competitive cations. The present study aims at testing whether the diffusive gradient in thin films technique (DGT) could be used to take into account Cd speciation and its consequences on bioavailability in a bioaccumulation model and whether the influences of the Ca concentration and temperature also should be considered. Four kinetic experiments were conducted on Gammarus pulex: a calibration of Cd turnover rates and of the DGT lability in mineral water, a study of the influence f ethylenediaminetetraacetic acid (EDTA) and humic acids (HA) on uptake rates, and two experiments testing the influence of the Ca concentrations and temperature on Cd uptake clearance rates (ku). In mineral water, where Cd was considered fully labile, the ku was 0.46 L g⁻¹ d⁻¹, and the depuration rate was 0.032 d⁻¹. The initial Cd influxes were lowered significantly by additions of 10 μg L⁻¹ of EDTA or 10 mg L⁻¹ of HA in the water but not at 5 mg L⁻¹HA, even if DGT measurements proved that Cd formed Cd-HA complexes in that treatment. Increasing Ca concentrations lowered ku values, and a competitive inhibition model between Ca and Cd fitted the data. A 30% enhancement of k, values was observed when the temperature was increased by 8°C, which appeared comparatively as a weak effect. Thus, taking into account the metal speciation and the influence of the Ca concentration should improve Cd bioaccumulation modeling in amphipods. In freshwater, where metal bioavailability is reduced by the presence of dissolved organic matter, forecasting Cd waterborne uptake using the labile concentrations should allow robust comparisons between laboratory and field studies.

Chemical Kinetics in the expansion flow field of a rotating detonation-wave engine

NASA Astrophysics Data System (ADS)

Kailasanath, Kazhikathra; Schwer, Douglas

2014-11-01

Rotating detonation-wave engines (RDE) are a form of continuous detonation-wave engines. They potentially provide further gains in performance than an intermittent or pulsed detonation-wave engine (PDE). The overall flow field in an idealized RDE, primarily consisting of two concentric cylinders, has been discussed in previous meetings. Because of the high pressures involved and the lack of adequate reaction mechanisms for this regime, previous simulations have typically used simplified chemistry models. However, understanding the exhaust species concentrations in propulsion devices is important for both performance considerations as well as estimating pollutant emissions. A key step towards addressing this need will be discussed in this talk. In this approach, an induction parameter model is used for simulating the detonation but a more detailed finite-chemistry model is used in the expansion flow region, where the pressures are lower and the uncertainties in the chemistry model are greatly reduced. Results show that overall radical concentrations in the exhaust flow are substantially lower than from earlier predictions with simplified models. The performance of a baseline hydrogen/air RDE increased from 4940 s to 5000 s with the expansion flow chemistry, due to recombination of radicals and more production of H2O, resulting in additional heat release.

Exhaust Gas Emissions from a Rotating Detonation-wave Engine

NASA Astrophysics Data System (ADS)

Kailasanath, Kazhikathra; Schwer, Douglas

2015-11-01

Rotating detonation-wave engines (RDE) are a form of continuous detonation-wave engines. They potentially provide further gains in performance than an intermittent or pulsed detonation-wave engine (PDE). The overall flow field in an idealized RDE, primarily consisting of two concentric cylinders, has been discussed in previous meetings. Because of the high pressures involved and the lack of adequate reaction mechanisms for this regime, previous simulations have typically used simplified chemistry models. However, understanding the exhaust species concentrations in propulsion devices is important for both performance considerations as well as estimating pollutant emissions. Progress towards addressing this need will be discussed in this talk. In this approach, an induction parameter model is used for simulating the detonation but a more detailed finite-chemistry model including NOx chemistry is used in the expansion flow region, where the pressures are lower and the uncertainties in the chemistry model are greatly reduced. Results show that overall radical concentrations in the exhaust flow are substantially lower than from earlier predictions with simplified models. The performance of a baseline hydrogen/air RDE increased from 4940 s to 5000 s with the expansion flow chemistry, due to recombination of radicals and more production of H2O, resulting in additional heat release. Work sponsored by the Office of Naval Research.

Comparative Assessment of Particulate Air Pollution Exposure from Municipal Solid Waste Incinerator Emissions

PubMed Central

Ashworth, Danielle C.; Fuller, Gary W.; Toledano, Mireille B.; Font, Anna; Elliott, Paul; Hansell, Anna L.; de Hoogh, Kees

2013-01-01

Background. Research to date on health effects associated with incineration has found limited evidence of health risks, but many previous studies have been constrained by poor exposure assessment. This paper provides a comparative assessment of atmospheric dispersion modelling and distance from source (a commonly used proxy for exposure) as exposure assessment methods for pollutants released from incinerators. Methods. Distance from source and the atmospheric dispersion model ADMS-Urban were used to characterise ambient exposures to particulates from two municipal solid waste incinerators (MSWIs) in the UK. Additionally an exploration of the sensitivity of the dispersion model simulations to input parameters was performed. Results. The model output indicated extremely low ground level concentrations of PM10, with maximum concentrations of <0.01 μg/m3. Proximity and modelled PM10 concentrations for both MSWIs at postcode level were highly correlated when using continuous measures (Spearman correlation coefficients ~ 0.7) but showed poor agreement for categorical measures (deciles or quintiles, Cohen's kappa coefficients ≤ 0.5). Conclusion. To provide the most appropriate estimate of ambient exposure from MSWIs, it is essential that incinerator characteristics, magnitude of emissions, and surrounding meteorological and topographical conditions are considered. Reducing exposure misclassification is particularly important in environmental epidemiology to aid detection of low-level risks. PMID:23935644

A new modeling approach for assessing the contribution of industrial and traffic emissions to ambient NOx concentrations

NASA Astrophysics Data System (ADS)

Chen, Shimon; Yuval; Broday, David M.

2018-01-01

The Optimized Dispersion Model (ODM) is uniquely capable of incorporating emission estimates, ambient air quality monitoring data and meteorology to provide reliable high-resolution (in both time and space) air quality estimates using non-linear regression. However, it was so far not capable of describing the effects of emissions from elevated sources. We formulated an additional term to extend the ODM such that these sources can be accounted for, and implemented it in modeling the fine spatiotemporal patterns of ambient NOx concentrations over the coastal plain of Israel. The diurnal and seasonal variation in the contribution of industry to the ambient NOx is presented, as well as its spatial features. Although industrial stacks are responsible for 88% of the NOx emissions in the study area, their contribution to ambient NOx levels is generally about 2% with a maximal upper bound of 27%. Meteorology has a major role in this source allocation, with the highest impact of industry in the summer months, when the wind is blowing inland past the coastal stacks and vertical mixing is substantial. The new Optimized Dispersion Model (ODM) out-performs both Inverse-Distance-Weighing (IDW) interpolation and a previous ODM version in predicting ambient NOx concentrations. The performance of the new model is thoroughly assessed.

Inverse modeling of the biodegradation of emerging organic contaminants in the soil-plant system.

PubMed

Hurtado, Carlos; Trapp, Stefan; Bayona, Josep M

2016-08-01

Understanding the processes involved in the uptake and accumulation of organic contaminants into plants is very important to assess the possible human risk associated with. Biodegradation of emerging contaminants in plants has been observed, but kinetical studies are rare. In this study, we analyse experimental data on the uptake of emerging organic contaminants into lettuce derived in a greenhouse experiment. Measured soil, root and leaf concentrations from four contaminants were selected within the applicability domain of a steady-state two-compartment standard plant uptake model: bisphenol A (BPA), carbamazepine (CBZ), triclosan (TCS) and caffeine (CAF). The model overestimated concentrations in most cases, when no degradation rates in plants were entered. Subsequently, biodegradation rates were fitted so that the measured concentrations were met. Obtained degradation kinetics are in the order, BPA < CAF ≈ TCS < CBZ in roots, and BPA ≈ TCS < CBZ < CAF in leaves. Kinetics determined by inverse modeling are, despite the inherent uncertainty, indicative of the dissipation rates. The advantage of the procedure that is additional knowledge can be gained from existing experimental data. Dissipation kinetics found via inverse modeling is not a conclusive proof for biodegradation and confirmation by experimental studies is needed. Copyright © 2016. Published by Elsevier Ltd.

Renormalization group approach to power-law modeling of complex metabolic networks.

PubMed

Hernández-Bermejo, Benito

2010-08-07

In the modeling of complex biological systems, and especially in the framework of the description of metabolic pathways, the use of power-law models (such as S-systems and GMA systems) often provides a remarkable accuracy over several orders of magnitude in concentrations, an unusually broad range not fully understood at present. In order to provide additional insight in this sense, this article is devoted to the renormalization group analysis of reactions in fractal or self-similar media. In particular, the renormalization group methodology is applied to the investigation of how rate-laws describing such reactions are transformed when the geometric scale is changed. The precise purpose of such analysis is to investigate whether or not power-law rate-laws present some remarkable features accounting for the successes of power-law modeling. As we shall see, according to the renormalization group point of view the answer is positive, as far as power-laws are the critical solutions of the renormalization group transformation, namely power-law rate-laws are the renormalization group invariant solutions. Moreover, it is shown that these results also imply invariance under the group of concentration scalings, thus accounting for the reported power-law model accuracy over several orders of magnitude in metabolite concentrations. Copyright 2010 Elsevier Ltd. All rights reserved.

Differences in energy expenditures and growth dilution explain higher PCB concentrations in male summer flounder

USGS Publications Warehouse

Madenjian, Charles P.; Jensen, Olaf P.; Rediske, Richard R.; O'Keefe, James P.; Vastano, Anthony R.; Pothoven, Steven A.

2016-01-01

Comparison of polychlorinated biphenyl (PCB) concentrations between the sexes of mature fish may reveal important behavioral and physiological differences between the sexes. We determined whole-fish PCB concentrations in 23 female summer flounder Paralichthys dentatus and 27 male summer flounder from New Jersey coastal waters. To investigate the potential for differences in diet or habitat utilization between the sexes, carbon and nitrogen stable isotope ratios were also determined. In 5 of the 23 female summer flounder, PCB concentrations in the somatic tissue and ovaries were determined. In addition, we used bioenergetics modeling to assess the contribution of the growth dilution effect to the observed difference in PCB concentrations between the sexes. Whole-fish PCB concentrations for females and males averaged 87 and 124 ng/g, respectively; thus males were 43% higher in PCB concentration compared with females. Carbon and nitrogen stable isotope ratios did not significantly differ between the sexes, suggesting that diet composition and habitat utilization did not vary between the sexes. Based on PCB determinations in the somatic tissue and ovaries, we predicted that PCB concentration of females would increase by 0.6%, on average, immediately after spawning due to release of eggs. Thus, the change in PCB concentration due to release of eggs did not explain the higher PCB concentrations observed in males. Bioenergetics modeling results indicated that the growth dilution effect could account for males being 19% higher in PCB concentration compared with females. Thus, the bulk of the observed difference in PCB concentrations between the sexes was not explained by growth dilution. We concluded that a higher rate of energy expenditure in males, stemming from greater activity and a greater resting metabolic rate, was most likely the primary driver for the observed difference in PCB concentrations between the sexes.

Differences in Energy Expenditures and Growth Dilution Explain Higher PCB Concentrations in Male Summer Flounder.

PubMed

Madenjian, Charles P; Jensen, Olaf P; Rediske, Richard R; O'Keefe, James P; Vastano, Anthony R; Pothoven, Steven A

2016-01-01

Comparison of polychlorinated biphenyl (PCB) concentrations between the sexes of mature fish may reveal important behavioral and physiological differences between the sexes. We determined whole-fish PCB concentrations in 23 female summer flounder Paralichthys dentatus and 27 male summer flounder from New Jersey coastal waters. To investigate the potential for differences in diet or habitat utilization between the sexes, carbon and nitrogen stable isotope ratios were also determined. In 5 of the 23 female summer flounder, PCB concentrations in the somatic tissue and ovaries were determined. In addition, we used bioenergetics modeling to assess the contribution of the growth dilution effect to the observed difference in PCB concentrations between the sexes. Whole-fish PCB concentrations for females and males averaged 87 and 124 ng/g, respectively; thus males were 43% higher in PCB concentration compared with females. Carbon and nitrogen stable isotope ratios did not significantly differ between the sexes, suggesting that diet composition and habitat utilization did not vary between the sexes. Based on PCB determinations in the somatic tissue and ovaries, we predicted that PCB concentration of females would increase by 0.6%, on average, immediately after spawning due to release of eggs. Thus, the change in PCB concentration due to release of eggs did not explain the higher PCB concentrations observed in males. Bioenergetics modeling results indicated that the growth dilution effect could account for males being 19% higher in PCB concentration compared with females. Thus, the bulk of the observed difference in PCB concentrations between the sexes was not explained by growth dilution. We concluded that a higher rate of energy expenditure in males, stemming from greater activity and a greater resting metabolic rate, was most likely the primary driver for the observed difference in PCB concentrations between the sexes.

Differences in Energy Expenditures and Growth Dilution Explain Higher PCB Concentrations in Male Summer Flounder

PubMed Central

Madenjian, Charles P.; Jensen, Olaf P.; Rediske, Richard R.; O’Keefe, James P.; Vastano, Anthony R.; Pothoven, Steven A.

2016-01-01

Comparison of polychlorinated biphenyl (PCB) concentrations between the sexes of mature fish may reveal important behavioral and physiological differences between the sexes. We determined whole-fish PCB concentrations in 23 female summer flounder Paralichthys dentatus and 27 male summer flounder from New Jersey coastal waters. To investigate the potential for differences in diet or habitat utilization between the sexes, carbon and nitrogen stable isotope ratios were also determined. In 5 of the 23 female summer flounder, PCB concentrations in the somatic tissue and ovaries were determined. In addition, we used bioenergetics modeling to assess the contribution of the growth dilution effect to the observed difference in PCB concentrations between the sexes. Whole-fish PCB concentrations for females and males averaged 87 and 124 ng/g, respectively; thus males were 43% higher in PCB concentration compared with females. Carbon and nitrogen stable isotope ratios did not significantly differ between the sexes, suggesting that diet composition and habitat utilization did not vary between the sexes. Based on PCB determinations in the somatic tissue and ovaries, we predicted that PCB concentration of females would increase by 0.6%, on average, immediately after spawning due to release of eggs. Thus, the change in PCB concentration due to release of eggs did not explain the higher PCB concentrations observed in males. Bioenergetics modeling results indicated that the growth dilution effect could account for males being 19% higher in PCB concentration compared with females. Thus, the bulk of the observed difference in PCB concentrations between the sexes was not explained by growth dilution. We concluded that a higher rate of energy expenditure in males, stemming from greater activity and a greater resting metabolic rate, was most likely the primary driver for the observed difference in PCB concentrations between the sexes. PMID:26794728

Influence of Alveolar Bone Defects on the Stress Distribution in Quad Zygomatic Implant-Supported Maxillary Prosthesis.

PubMed

Duan, Yuanyuan; Chandran, Ravi; Cherry, Denise

The purpose of this study was to create three-dimensional composite models of quad zygomatic implant-supported maxillary prostheses with a variety of alveolar bone defects around implant sites, and to investigate the stress distribution in the surrounding bone using the finite element analysis (FEA) method. Three-dimensional models of titanium zygomatic implants, maxillary prostheses, and human skulls were created and assembled using Mimics based on microcomputed tomography and cone beam computed tomography images. A variety of additional bone defects were created at the locations of four zygomatic implants to simulate multiple clinical scenarios. The volume meshes were created and exported into FEA software. Material properties were assigned respectively for all the structures, and von Mises stress data were collected and plotted in the postprocessing module. The maximum stress in the surrounding bone was located in the crestal bone around zygomatic implants. The maximum stress in the prostheses was located at the angled area of the implant-abutment connection. The model with anterior defects had a higher peak stress value than the model with posterior defects. All the models with additional bone defects had higher maximum stress values than the control model without additional bone loss. Additional alveolar bone loss has a negative influence on the stress concentration in the surrounding bone of quad zygomatic implant-supported prostheses. More care should be taken if these additional bone defects are at the sites of anterior zygomatic implants.

Small angle neutron scattering study of sodium dodecyl sulfate micellar growth driven by addition of a hydrotropic salt.

PubMed

Hassan, P A; Fritz, Gerhard; Kaler, Eric W

2003-01-01

The structures of aggregates formed in aqueous solutions of an anionic surfactant, sodium dodecyl sulfate (SDS), with the addition of a cationic hydrotropic salt, p-toluidine hydrochloride (PTHC), have been investigated by small angle neutron scattering (SANS). The SANS spectra exhibit a pronounced peak at low salt concentration, indicating the presence of repulsive intermicellar interactions. Model-independent real space information about the structure is obtained from a generalized indirect Fourier transformation (GIFT) technique in combination with a suitable model for the interparticle structure factor. The interparticle interaction is captured using the rescaled mean spherical approximation (RMSA) closure relation and a Yukawa form of the interaction potential. Further quantification of the geometrical parameters of the micelles was achieved by a complete fit of the SANS data using a prolate ellipsoidal form factor and the RMSA structure factor. The present study shows that PTHC induces a decrease in the fractional charge of the micelles due to adsorption at the micellar surface and consequent growth of the SDS micelles from nearly globular to rodlike as the concentration of PTHC increases.

Impact of isotopic disorders on thermal transport properties of nanotubes and nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Tao; Kang, Wei; Wang, Jianxiang, E-mail: jxwang@pku.edu.cn

2015-01-21

We present a one-dimensional lattice model to describe thermal transport in isotopically doped nanotubes and nanowires. The thermal conductivities thus predicted, as a function of isotopic concentration, agree well with recent experiments and other simulations. Our results display that for any given concentration of isotopic atoms in a lattice without sharp atomic interfaces, the maximum thermal conductivity is attained when isotopic atoms are placed regularly with an equal space, whereas the minimum is achieved when they are randomly inserted with a uniform distribution. Non-uniformity of disorder can further tune the thermal conductivity between the two values. Moreover, the dependence ofmore » the thermal conductivity on the nanoscale feature size becomes weak at low temperature when disorder exists. In addition, when self-consistent thermal reservoirs are included to describe diffusive nanomaterials, the thermal conductivities predicted by our model are in line with the results of macroscopic theories with an interfacial effect. Our results suggest that the disorder provides an additional freedom to tune the thermal properties of nanomaterials in many technological applications including nanoelectronics, solid-state lighting, energy conservation, and conversion.« less

Synthesis of a novel alginate-rubber joint immobilization strains H-1 and its application in removal of Pb (II) from aqueous solution

NASA Astrophysics Data System (ADS)

Li, Huidong; Huo, Kaili; Li, Xiaolei; Zhang, Lin; Yun, Yueqing; Song, Lei; Bai, Runying; Liu, Yuhong

2018-02-01

In this study, a novel alginate-rubber-strains immobilized beads (ARSIBs) was synthesized at the optimum conditions that the concentration of sodium alginate was 4%; the volume of bacterial suspension was 75%; the quality of rubber powder was 3.2%; the crosslinking time was 24 h by the orthogonal experiments. The optimum conditions for Pb (II) adsorption were 1.2% ARSIBs, 100 mg L-1 initial concentrations, pH 5 and 3 h contact time. The equilibrium data were well fitted by the Freundlich isotherm model. The biosorption process was nearly consistent with the pseudo-second-order model. Meanwhile, the biosorption mechanism could be that Pb (II) was adsorbed by the hydroxyl and carboxyl, finally precipitated with phosphate in the form of NaPb4(PO4)3, Pb5(PO4)3(OH) and Pb(H2PO4)2 based on the spectra of FTIR and XRD, respectively. In addition, the stability of ARSIBs was enhanced due to the addition to the rubber powder in the process of wastewater treatment.

Additives for vaccine storage to improve thermal stability of adenoviruses from hours to months

NASA Astrophysics Data System (ADS)

Pelliccia, Maria; Andreozzi, Patrizia; Paulose, Jayson; D'Alicarnasso, Marco; Cagno, Valeria; Donalisio, Manuela; Civra, Andrea; Broeckel, Rebecca M.; Haese, Nicole; Jacob Silva, Paulo; Carney, Randy P.; Marjomäki, Varpu; Streblow, Daniel N.; Lembo, David; Stellacci, Francesco; Vitelli, Vincenzo; Krol, Silke

2016-11-01

Up to 80% of the cost of vaccination programmes is due to the cold chain problem (that is, keeping vaccines cold). Inexpensive, biocompatible additives to slow down the degradation of virus particles would address the problem. Here we propose and characterize additives that, already at very low concentrations, improve the storage time of adenovirus type 5. Anionic gold nanoparticles (10-8-10-6 M) or polyethylene glycol (PEG, molecular weight ~8,000 Da, 10-7-10-4 M) increase the half-life of a green fluorescent protein expressing adenovirus from ~48 h to 21 days at 37 °C (from 7 to >30 days at room temperature). They replicate the known stabilizing effect of sucrose, but at several orders of magnitude lower concentrations. PEG and sucrose maintained immunogenicity in vivo for viruses stored for 10 days at 37 °C. To achieve rational design of viral-vaccine stabilizers, our approach is aided by simplified quantitative models based on a single rate-limiting step.

Transepithelial glucose transport and Na+/K+ homeostasis in enterocytes: an integrative model

PubMed Central

Drengstig, Tormod; Ruoff, Peter

2014-01-01

The uptake of glucose and the nutrient coupled transcellular sodium traffic across epithelial cells in the small intestine has been an ongoing topic in physiological research for over half a century. Driving the uptake of nutrients like glucose, enterocytes must have regulatory mechanisms that respond to the considerable changes in the inflow of sodium during absorption. The Na-K-ATPase membrane protein plays a major role in this regulation. We propose the hypothesis that the amount of active Na-K-ATPase in enterocytes is directly regulated by the concentration of intracellular Na+ and that this regulation together with a regulation of basolateral K permeability by intracellular ATP gives the enterocyte the ability to maintain ionic Na+/K+ homeostasis. To explore these regulatory mechanisms, we present a mathematical model of the sodium coupled uptake of glucose in epithelial enterocytes. Our model integrates knowledge about individual transporter proteins including apical SGLT1, basolateral Na-K-ATPase, and GLUT2, together with diffusion and membrane potentials. The intracellular concentrations of glucose, sodium, potassium, and chloride are modeled by nonlinear differential equations, and molecular flows are calculated based on experimental kinetic data from the literature, including substrate saturation, product inhibition, and modulation by membrane potential. Simulation results of the model without the addition of regulatory mechanisms fit well with published short-term observations, including cell depolarization and increased concentration of intracellular glucose and sodium during increased concentration of luminal glucose/sodium. Adding regulatory mechanisms for regulation of Na-K-ATPase and K permeability to the model show that our hypothesis predicts observed long-term ionic homeostasis. PMID:24898586

Influence of different natural zeolite concentrations on the anaerobic digestion of piggery waste.

PubMed

Milán, Z; Sánchez, E; Weiland, P; Borja, R; Martín, A; Ilangovan, K

2001-10-01

The effect of different natural zeolite concentrations on the anaerobic digestion of piggery waste was studied. Natural zeolite doses in the range 0.2-10 g/l of wastewater were used in batch experiments, which were carried out at temperatures between 27 degrees C and 30 degrees C. Total chemical oxygen demand (COD), total and volatile solids, ammonia and organic nitrogen, pH, total volatile fatty acids (TVFA), alkalinity (Alk) and accumulative methane production were determined during 30 days of digestion. The anaerobic digestion process was favored by the addition of natural zeolite at doses between 2 and 4 g/l and increasingly inhibited at doses beyond 6 g/l. A first-order kinetic model of COD removal was used to determine the apparent kinetic constants of the process. The kinetic constant values increased with the zeolite amount up to a concentration of 4 g/l. The values of the maximum accumulative methane production (Gm) increased until zeolite concentrations of 2-4 g/l. The addition of zeolite reduced the values of the TVFA/ Alk ratio while increasing the pH values, and these facts could contribute to the process failure at zeolite doses of 10 g/l.

Electrochemical oxidation of tramadol in low-salinity reverse osmosis concentrates using boron-doped diamond anodes.

PubMed

Lütke Eversloh, Christian; Schulz, Manoj; Wagner, Manfred; Ternes, Thomas A

2015-04-01

The electrochemical treatment of low-salinity reverse osmosis (RO) concentrates was investigated using tramadol (100 μM) as a model substance for persistent organic contaminants. Galvanostatic degradation experiments using boron-doped diamond electrodes at different applied currents were conducted in RO concentrates as well as in ultra-pure water containing either sodium chloride or sodium sulfate. Kinetic investigations revealed a significant influence of in-situ generated active chlorine besides direct anodic oxidation. Therefore, tramadol concentrations decreased more rapidly at elevated chloride content. Nevertheless, reduction of total organic carbon (TOC) was found to be comparatively low, demonstrating that transformation rather than mineralization was taking place. Early stage product formation could be attributed to both direct and indirect processes, including demethylation, hydroxylation, dehydration, oxidative aromatic ring cleavage and halogenation reactions. The latter led to various halogenated derivatives and resulted in AOX (adsorbable organic halogens) formation in the lower mg/L-range depending on the treatment conditions. Characterisation of transformation products (TPs) was achieved via MS(n) experiments and additional NMR measurements. Based on identification and quantification of the main TPs in different matrices and on additional potentiostatic electrolysis, a transformation pathway was proposed. Copyright © 2014 Elsevier Ltd. All rights reserved.

[Effects of algae and kaolinite particles on the survival of bacteriophage MS2].

PubMed

He, Qiang; Wu, Qing-Qing; Ma, Hong-Fang; Zhou, Zhen-Ming; Yuan, Bao-Ling

2014-08-01

In this study, Bacteriophage MS2, Kaolinite and Microcystis aeruginosa were selected as model materials for human enteric viruses, inorganic and organic particles, respectively. The influence of the inorganic (Kaolinite) or organic (Microcystis aeruginosa) particles on the survival of MS2 at different conditions, such as particles concentration, pH, ion concentration and natural organic matter (NOM) were studied. The results showed that Kaolinite had no effect on the survival of phage MS2 except that apparent survival of MS2 increased 1 logarithm in higher hardness water. Microcystis aeruginosa addition reduced 1 logarithm of MS2 survival. However, when the pH value was greater than 4.0 or the concentration of Microcystis aeruginosa was less than 1.0 x 10(6) cells x L(-1), Microcystis aeruginosa addition had no influence on the survival of MS2. In higher hardness water, Microcystis aeruginosa protected MS2 viruses and then increased the survival of MS2. In drinking water, resource containing higher concentration of particles, the survival ability of virus would be enhanced with the increase of the hardness and then elevated the risks of drinking water safety.

Enhanced tetrazolium violet reduction of Salmonella spp. by magnesium addition to the culture media.

PubMed

Junillon, Thomas; Morand, Lucie; Flandrois, Jean Pierre

2014-09-01

Tetrazolium salts (TTZ), such as tetrazolium violet (TV), have been widely used for microbiological studies. The formation of the colored formazan product due to bacterial reduction of the uncolored reagent is extensively exploited to stain cells or colonies in agar or on filters. But an important toxic effect of tetrazolium salts on bacteria exists that limits their use at high concentrations, impairing the efficient staining of the colonies. This is especially the case for Salmonella spp. where we observed, using a classic photometric approach and mathematical modeling of the growth, an important impact of tetrazolium violet on the apparent growth rate below the inhibitory concentration. In this study, we demonstrate that adding magnesium to the medium in the presence of TV leads to a significant increase in the apparent growth rate. Moreover, when higher TV concentrations are used which lead to total inhibition of Salmonella strains, magnesium addition to the culture media allows growth and TV reduction. This effect of magnesium may allow the use of higher TTZ concentrations in liquid growth media and enhance bacteria detection capabilities. Copyright © 2014 Elsevier Ltd. All rights reserved.

Assessing the impact of fine particulate matter (PM2.5) on ...

EPA Pesticide Factsheets

An enhanced research paradigm is presented to address the spatial and temporal gaps in fine particulate matter (PM2.5) measurements and generate realistic and representative concentration fields for use in epidemiological studies of human exposure to ambient air particulate concentrations. The general approach for research designed to analyze health impacts of exposure to PM2.5 is to use concentration data from the nearest ground-based air quality monitor(s), which typically have missing data on the temporal and spatial scales due to filter sampling schedules and monitor placement, respectively. To circumvent these data gaps, this research project uses a Hierarchical Bayesian Model (HBM) to generate estimates of PM2.5 in areas with and without air quality monitors by combining PM2.5 concentrations measured by monitors, PM2.5 concentration estimates derived from satellite aerosol optical depth (AOD) data, and Community-Multiscale Air Quality (CMAQ) model predictions of PM2.5 concentrations. This methodology represents a substantial step forward in the approach for developing representative PM2.5 concentration datasets to correlate with inpatient hospitalizations and emergency room visits data for asthma and inpatient hospitalizations for myocardial infarction (MI) and heart failure (HF) using case-crossover analysis. There were two key objective of this current study. First was to show that the inputs to the HBM could be expanded to include AOD data in addition t

Quality of care and patient satisfaction in hospitals with high concentrations of black patients.

PubMed

Brooks-Carthon, J Margo; Kutney-Lee, Ann; Sloane, Douglas M; Cimiotti, Jeannie P; Aiken, Linda H

2011-09-01

To examine the influence of nursing-specifically nurse staffing and the nurse work environment-on quality of care and patient satisfaction in hospitals with varying concentrations of Black patients. Cross-sectional secondary analysis of 2006-2007 nurse survey data collected across four states (Florida, Pennsylvania, New Jersey, and California), the Hospital Consumer Assessment of Healthcare Providers and Systems survey, and administrative data. Global analysis of variance and linear regression models were used to examine the association between the concentration of Black patients on quality measures (readiness for discharge, patient or family complaints, health care-associated infections) and patient satisfaction, before and after accounting for nursing and hospital characteristics. Nurses working in hospitals with higher concentrations of Blacks reported poorer confidence in patients' readiness for discharge and more frequent complaints and infections. Patients treated in hospitals with higher concentrations of Blacks were less satisfied with their care. In the fully adjusted regression models for quality and patient satisfaction outcomes, the effects associated with the concentration of Blacks were explained in part by nursing and structural hospital characteristics. This study demonstrates a relationship between nursing, structural hospital characteristics, quality of care, and patient satisfaction in hospitals with high concentrations of Black patients. Consideration of nursing factors, in addition to other important hospital characteristics, is critical to understanding and improving quality of care and patient satisfaction in minority-serving hospitals. © 2011 Sigma Theta Tau International.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin.

PubMed

Christen, Verena; Crettaz, Pierre; Fent, Karl

2014-09-15

Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose-response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach. The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC25 and EC50. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Our evaluation provides an appropriate "proof of concept", but whether it equally translates to in vivo effects should further be investigated. Copyright © 2014 Elsevier Inc. All rights reserved.

Nature and prevalence of non-additive toxic effects in industrially relevant mixtures of organic chemicals.

PubMed

Parvez, Shahid; Venkataraman, Chandra; Mukherji, Suparna

2009-06-01

The concentration addition (CA) and the independent action (IA) models are widely used for predicting mixture toxicity based on its composition and individual component dose-response profiles. However, the prediction based on these models may be inaccurate due to interaction among mixture components. In this work, the nature and prevalence of non-additive effects were explored for binary, ternary and quaternary mixtures composed of hydrophobic organic compounds (HOCs). The toxicity of each individual component and mixture was determined using the Vibrio fischeri bioluminescence inhibition assay. For each combination of chemicals specified by the 2(n) factorial design, the percent deviation of the predicted toxic effect from the measured value was used to characterize mixtures as synergistic (positive deviation) and antagonistic (negative deviation). An arbitrary classification scheme was proposed based on the magnitude of deviation (d) as: additive (< or =10%, class-I) and moderately (10< d < or =30 %, class-II), highly (30< d < or =50%, class-III) and very highly (>50%, class-IV) antagonistic/synergistic. Naphthalene, n-butanol, o-xylene, catechol and p-cresol led to synergism in mixtures while 1, 2, 4-trimethylbenzene and 1, 3-dimethylnaphthalene contributed to antagonism. Most of the mixtures depicted additive or antagonistic effect. Synergism was prominent in some of the mixtures, such as, pulp and paper, textile dyes, and a mixture composed of polynuclear aromatic hydrocarbons. The organic chemical industry mixture depicted the highest abundance of antagonism and least synergism. Mixture toxicity was found to depend on partition coefficient, molecular connectivity index and relative concentration of the components.

Modeling of Substitutional Site Preference in Ordered Intermetallic Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Honecy, Frank

1998-01-01

We investigate the site substitution scheme of specific alloying elements in ordered compounds and the dependence of site occupancy on compound stoichiometry, alloy concentration. This basic knowledge, and the interactions with other alloying additions are necessary in order to predict and understand the effect of various alloying schemes on the physical properties of a material, its response to various temperature treatments, and the resulting mechanical properties. Many theoretical methods can provide useful but limited insight in this area, since most techniques suffer from constraints in the type of elements and the crystallographic structures that can be modeled. With this in mind, the Bozzolo-Ferrante-Smith (BFS) method for alloys was designed to overcome these limitations, with the intent of providing an useful tool for the theoretical prediction of fundamental properties and structure of complex systems. After a brief description of the BFS method, its use for the determination of site substitution schemes for individual as well as collective alloying additions to intermetallic systems is described, including results for the concentration dependence of the lattice parameter. Focusing on B2 NiAl, FeAl and CoAl alloys, the energetics of Si, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Hf, Ta and W alloying additions are surveyed. The effect of single additions as well as the result of two simultaneous additions, discussing the interaction between additions and their influence on site preference schemes is considered. Finally, the BFS analysis is extended to ternary L1(sub 2) (Heusler phase) alloys. A comparison between experimental and theoretical results for the limited number of cases for which experimental data is available is also included.

Grassland productivity in response to nutrient additions and herbivory is scale-dependent

PubMed Central

Baldwin, Douglas C.; Naithani, Kusum J.

2016-01-01

Vegetation response to nutrient addition can vary across space, yet studies that explicitly incorporate spatial pattern into experimental approaches are rare. To explore whether there are unique spatial scales (grains) at which grass response to nutrients and herbivory is best expressed, we imposed a large (∼3.75 ha) experiment in a South African coastal grassland ecosystem. In two of six 60 × 60 m grassland plots, we imposed a scaled sampling design in which fertilizer was added in replicated sub-plots (1 × 1 m, 2 × 2 m, and 4 × 4 m). The remaining plots either received no additions or were fertilized evenly across the entire area. Three of the six plots were fenced to exclude herbivory. We calculated empirical semivariograms for all plots one year following nutrient additions to determine whether the scale of grass response (biomass and nutrient concentrations) corresponded to the scale of the sub-plot additions and compared these results to reference plots (unfertilized or unscaled) and to plots with and without herbivory. We compared empirical semivariogram parameters to parameters from semivariograms derived from a set of simulated landscapes (neutral models). Empirical semivariograms showed spatial structure in plots that received multi-scaled nutrient additions, particularly at the 2 × 2 m grain. The level of biomass response was predicted by foliar P concentration and, to a lesser extent, N, with the treatment effect of herbivory having a minimal influence. Neutral models confirmed the length scale of the biomass response and indicated few differences due to herbivory. Overall, we conclude that interpretation of nutrient limitation in grasslands is dependent on the grain used to measure grass response and that herbivory had a secondary effect. PMID:27920956

Viscothermal Coupling Effects on Sound Attenuation in Concentrated Colloidal Dispersions.

NASA Astrophysics Data System (ADS)

Han, Wei

1995-11-01

This thesis describes a Unified Coupled Phase Continuum (UCPC) model to analyze sound propagation through aerosols, emulsions and suspensions in terms of frequency dependent attenuation coefficient and sound speed. Expressions for the viscous and thermal coupling coefficients explicitly account for the effects of particle size, shape factor, orientation as well as concentration and the sound frequency. The UCPC model also takes into account the intrinsic acoustic absorption within the fluid medium due to its viscosity and heat conductivity. The effective complex wave number as a function of frequency is derived. A frequency- and concentration-dependent complex Nusselt number for the interfacial thermal coupling coefficient is derived using an approximate similarity between the 'viscous skin drag' and 'heat conduction flux' associated with the discontinuous suspended phase, on the basis of a cell model. The theoretical predictions of attenuation spectra provide satisfactory agreement with reported experimental data on two concentrated suspensions (polystyrene latex and kaolin pigment), two concentrated emulsions (toluene -in-water, n-hexadecane-in-water), and two aerosols (oleic acid droplets-in-nitrogen, alumina-in-air), covering a wide range of relative magnitudes (from 10^ {-3} to 10^{3}) of thermal versus viscous contributions, for dispersed phase volume fractions as high as 50%. The relative differences between the additive result of separate viscous and thermal loss estimates and combined viscothermal absorption results are also presented. Effects of particle shape on viscous attenuation of sound in concentrated suspensions of non-spherical clay particles are studied. Attenuation spectra for 18 frequencies from 3 to 100 MHz are measured and analyzed for eleven kaolin clay slurries with solid concentrations ranging from 0.6% to 35% (w/w). A modified viscous drag coefficient that considers frequency, concentration, particle size, shape and orientation of spheroids, is developed and applied to estimate the viscous attenuation coefficients. With incorporation of particle size and shape distributions (PSSD), predictions agree quantitatively with observed attenuation coefficients. The effects of particle aspect ratio and orientation become more evident as particle concentrations and frequencies are increased. The UCPC model combined with the ultrasonic spectroscopy techniques can provide for theoretical and experimental frameworks in characterization of concentrated colloidal dispersions.

Investigation of the oxidation of methyl vinyl ketone (MVK) by OH radicals in the atmospheric simulation chamber SAPHIR

NASA Astrophysics Data System (ADS)

Fuchs, Hendrik; Albrecht, Sascha; Acir, Ismail-Hakki; Bohn, Birger; Breitenlechner, Martin; Dorn, Hans-Peter; Gkatzelis, Georgios I.; Hofzumahaus, Andreas; Holland, Frank; Kaminski, Martin; Keutsch, Frank N.; Novelli, Anna; Reimer, David; Rohrer, Franz; Tillmann, Ralf; Vereecken, Luc; Wegener, Robert; Zaytsev, Alexander; Kiendler-Scharr, Astrid; Wahner, Andreas

2018-06-01

The photooxidation of methyl vinyl ketone (MVK) was investigated in the atmospheric simulation chamber SAPHIR for conditions at which organic peroxy radicals (RO2) mainly reacted with NO (high NO case) and for conditions at which other reaction channels could compete (low NO case). Measurements of trace gas concentrations were compared to calculated concentration time series applying the Master Chemical Mechanism (MCM version 3.3.1). Product yields of methylglyoxal and glycolaldehyde were determined from measurements. For the high NO case, the methylglyoxal yield was (19 ± 3) % and the glycolaldehyde yield was (65 ± 14) %, consistent with recent literature studies. For the low NO case, the methylglyoxal yield reduced to (5 ± 2) % because other RO2 reaction channels that do not form methylglyoxal became important. Consistent with literature data, the glycolaldehyde yield of (37 ± 9) % determined in the experiment was not reduced as much as implemented in the MCM, suggesting additional reaction channels producing glycolaldehyde. At the same time, direct quantification of OH radicals in the experiments shows the need for an enhanced OH radical production at low NO conditions similar to previous studies investigating the oxidation of the parent VOC isoprene and methacrolein, the second major oxidation product of isoprene. For MVK the model-measurement discrepancy was up to a factor of 2. Product yields and OH observations were consistent with assumptions of additional RO2 plus HO2 reaction channels as proposed in literature for the major RO2 species formed from the reaction of MVK with OH. However, this study shows that also HO2 radical concentrations are underestimated by the model, suggesting that additional OH is not directly produced from RO2 radical reactions, but indirectly via increased HO2. Quantum chemical calculations show that HO2 could be produced from a fast 1,4-H shift of the second most important MVK derived RO2 species (reaction rate constant 0.003 s-1). However, additional HO2 from this reaction was not sufficiently large to bring modelled HO2 radical concentrations into agreement with measurements due to the small yield of this RO2 species. An additional reaction channel of the major RO2 species with a reaction rate constant of (0.006 ± 0.004) s-1 would be required that produces concurrently HO2 radicals and glycolaldehyde to achieve model-measurement agreement. A unimolecular reaction similar to the 1,5-H shift reaction that was proposed in literature for RO2 radicals from MVK would not explain product yields for conditions of experiments in this study. A set of H-migration reactions for the main RO2 radicals were investigated by quantum chemical and theoretical kinetic methodologies, but did not reveal a contributing route to HO2 radicals or glycolaldehyde.

Indicators to support the dynamic evaluation of air quality models

NASA Astrophysics Data System (ADS)

Thunis, P.; Clappier, A.

2014-12-01

Air quality models are useful tools for the assessment and forecast of pollutant concentrations in the atmosphere. Most of the evaluation process relies on the “operational phase” or in other words the comparison of model results with available measurements which provides insight on the model capability to reproduce measured concentrations for a given application. But one of the key advantages of air quality models lies in their ability to assess the impact of precursor emission reductions on air quality levels. Models are then used in a dynamic mode (i.e. response to a change in a given model input data) for which evaluation of the model performances becomes a challenge. The objective of this work is to propose common indicators and diagrams to facilitate the understanding of model responses to emission changes when models are to be used for policy support. These indicators are shown to be useful to retrieve information on the magnitude of the locally produced impacts of emission reductions on concentrations with respect to the “external to the domain” contribution but also to identify, distinguish and quantify impacts arising from different factors (different precursors). In addition information about the robustness of the model results is provided. As such these indicators might reveal useful as first screening methodology to identify the feasibility of a given action as well as to prioritize the factors on which to act for an increased efficiency. Finally all indicators are made dimensionless to facilitate the comparison of results obtained with different models, different resolutions, or on different geographical areas.

Characterization of Novel Antimalarial Compound ACT-451840: Preclinical Assessment of Activity and Dose–Efficacy Modeling

PubMed Central

Le Bihan, Amélie; Angulo-Barturen, Iñigo; Binkert, Christoph; Boss, Christoph; Brun, Reto; Brunner, Ralf; Buchmann, Stephan; Dechering, Koen J.; Delves, Michael; Ewerling, Sonja; Ferrer, Santiago; Fischli, Christoph; Gamo–Benito, Francisco Javier; Heidmann, Bibia; Jiménez-Díaz, María Belén; Leroy, Didier; Martínez, Maria Santos; Meyer, Solange; Moehrle, Joerg J.; Noviyanti, Rintis; Sanz, Laura María; Sauerwein, Robert W.; Scheurer, Christian; Schleiferboeck, Sarah; Sinden, Robert; Snyder, Christopher; Straimer, Judith; Wirjanata, Grennady; Marfurt, Jutta; Weller, Thomas; Clozel, Martine; Wittlin, Sergio

2016-01-01

Background Artemisinin resistance observed in Southeast Asia threatens the continued use of artemisinin-based combination therapy in endemic countries. Additionally, the diversity of chemical mode of action in the global portfolio of marketed antimalarials is extremely limited. Addressing the urgent need for the development of new antimalarials, a chemical class of potent antimalarial compounds with a novel mode of action was recently identified. Herein, the preclinical characterization of one of these compounds, ACT-451840, conducted in partnership with academic and industrial groups is presented. Method and Findings The properties of ACT-451840 are described, including its spectrum of activities against multiple life cycle stages of the human malaria parasite Plasmodium falciparum (asexual and sexual) and Plasmodium vivax (asexual) as well as oral in vivo efficacies in two murine malaria models that permit infection with the human and the rodent parasites P. falciparum and Plasmodium berghei, respectively. In vitro, ACT-451840 showed a 50% inhibition concentration of 0.4 nM (standard deviation [SD]: ± 0.0 nM) against the drug-sensitive P. falciparum NF54 strain. The 90% effective doses in the in vivo efficacy models were 3.7 mg/kg against P. falciparum (95% confidence interval: 3.3–4.9 mg/kg) and 13 mg/kg against P. berghei (95% confidence interval: 11–16 mg/kg). ACT-451840 potently prevented male gamete formation from the gametocyte stage with a 50% inhibition concentration of 5.89 nM (SD: ± 1.80 nM) and dose-dependently blocked oocyst development in the mosquito with a 50% inhibitory concentration of 30 nM (range: 23–39). The compound’s preclinical safety profile is presented and is in line with the published results of the first-in-man study in healthy male participants, in whom ACT-451840 was well tolerated. Pharmacokinetic/pharmacodynamic (PK/PD) modeling was applied using efficacy in the murine models (defined either as antimalarial activity or as survival) in relation to area under the concentration versus time curve (AUC), maximum observed plasma concentration (Cmax), and time above a threshold concentration. The determination of the dose–efficacy relationship of ACT-451840 under curative conditions in rodent malaria models allowed prediction of the human efficacious exposure. Conclusion The dual activity of ACT-451840 against asexual and sexual stages of P. falciparum and the activity on P. vivax have the potential to meet the specific profile of a target compound that could replace the fast-acting artemisinin component and harbor additional gametocytocidal activity and, thereby, transmission-blocking properties. The fast parasite reduction ratio (PRR) and gametocytocidal effect of ACT-451840 were recently also confirmed in a clinical proof-of-concept (POC) study. PMID:27701420

Characterization of Novel Antimalarial Compound ACT-451840: Preclinical Assessment of Activity and Dose-Efficacy Modeling.

PubMed

Le Bihan, Amélie; de Kanter, Ruben; Angulo-Barturen, Iñigo; Binkert, Christoph; Boss, Christoph; Brun, Reto; Brunner, Ralf; Buchmann, Stephan; Burrows, Jeremy; Dechering, Koen J; Delves, Michael; Ewerling, Sonja; Ferrer, Santiago; Fischli, Christoph; Gamo-Benito, Francisco Javier; Gnädig, Nina F; Heidmann, Bibia; Jiménez-Díaz, María Belén; Leroy, Didier; Martínez, Maria Santos; Meyer, Solange; Moehrle, Joerg J; Ng, Caroline L; Noviyanti, Rintis; Ruecker, Andrea; Sanz, Laura María; Sauerwein, Robert W; Scheurer, Christian; Schleiferboeck, Sarah; Sinden, Robert; Snyder, Christopher; Straimer, Judith; Wirjanata, Grennady; Marfurt, Jutta; Price, Ric N; Weller, Thomas; Fischli, Walter; Fidock, David A; Clozel, Martine; Wittlin, Sergio

2016-10-01

Artemisinin resistance observed in Southeast Asia threatens the continued use of artemisinin-based combination therapy in endemic countries. Additionally, the diversity of chemical mode of action in the global portfolio of marketed antimalarials is extremely limited. Addressing the urgent need for the development of new antimalarials, a chemical class of potent antimalarial compounds with a novel mode of action was recently identified. Herein, the preclinical characterization of one of these compounds, ACT-451840, conducted in partnership with academic and industrial groups is presented. The properties of ACT-451840 are described, including its spectrum of activities against multiple life cycle stages of the human malaria parasite Plasmodium falciparum (asexual and sexual) and Plasmodium vivax (asexual) as well as oral in vivo efficacies in two murine malaria models that permit infection with the human and the rodent parasites P. falciparum and Plasmodium berghei, respectively. In vitro, ACT-451840 showed a 50% inhibition concentration of 0.4 nM (standard deviation [SD]: ± 0.0 nM) against the drug-sensitive P. falciparum NF54 strain. The 90% effective doses in the in vivo efficacy models were 3.7 mg/kg against P. falciparum (95% confidence interval: 3.3-4.9 mg/kg) and 13 mg/kg against P. berghei (95% confidence interval: 11-16 mg/kg). ACT-451840 potently prevented male gamete formation from the gametocyte stage with a 50% inhibition concentration of 5.89 nM (SD: ± 1.80 nM) and dose-dependently blocked oocyst development in the mosquito with a 50% inhibitory concentration of 30 nM (range: 23-39). The compound's preclinical safety profile is presented and is in line with the published results of the first-in-man study in healthy male participants, in whom ACT-451840 was well tolerated. Pharmacokinetic/pharmacodynamic (PK/PD) modeling was applied using efficacy in the murine models (defined either as antimalarial activity or as survival) in relation to area under the concentration versus time curve (AUC), maximum observed plasma concentration (Cmax), and time above a threshold concentration. The determination of the dose-efficacy relationship of ACT-451840 under curative conditions in rodent malaria models allowed prediction of the human efficacious exposure. The dual activity of ACT-451840 against asexual and sexual stages of P. falciparum and the activity on P. vivax have the potential to meet the specific profile of a target compound that could replace the fast-acting artemisinin component and harbor additional gametocytocidal activity and, thereby, transmission-blocking properties. The fast parasite reduction ratio (PRR) and gametocytocidal effect of ACT-451840 were recently also confirmed in a clinical proof-of-concept (POC) study.

Meta-analysis of high-latitude nitrogen-addition and warming studies imply ecological mechanisms overlooked by land models

NASA Astrophysics Data System (ADS)

Bouskill, N. J.; Riley, W. J.; Tang, J.

2014-08-01

Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the atmosphere. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the above and belowground high-latitude ecosystem responses to warming and nitrogen addition, and identified mechanisms absent, or poorly parameterized in CLM4.5. While the two model versions predicted similar trajectories for soil carbon stocks following both types of perturbation, other variables (e.g., belowground respiration) differed from the observations in both magnitude and direction, indicating the underlying mechanisms are inadequate for representing high-latitude ecosystems. The observational synthesis attribute these differences to missing representations of microbial dynamics, characterization of above and belowground functional processes, and nutrient competition. We use the observational meta-analyses to discuss potential approaches to improving the current models (e.g., the inclusion of dynamic vegetation or different microbial functional guilds), however, we also raise a cautionary note on the selection of data sets and experiments to be included in a meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average =72 kg ha-1 yr-1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which preclude a rigorous evaluation of the model responses to nitrogen perturbation. Overall, we demonstrate here that elucidating ecological mechanisms via meta-analysis can identify deficiencies in both ecosystem models and empirical experiments.

Meta-analysis of high-latitude nitrogen-addition and warming studies imply ecological mechanisms overlooked by land models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bouskill, N. J.; Riley, W. J.; Tang, J.

2014-08-18

Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the atmosphere. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the above and belowground high-latitude ecosystem responses to warming and nitrogen addition, and identified mechanisms absent, or poorly parameterized in CLM4.5. While the two model versions predicted similar trajectories for soil carbon stocks following both types of perturbation, other variables (e.g., belowground respiration) differedmore » from the observations in both magnitude and direction, indicating the underlying mechanisms are inadequate for representing high-latitude ecosystems. The observational synthesis attribute these differences to missing representations of microbial dynamics, characterization of above and belowground functional processes, and nutrient competition. We use the observational meta-analyses to discuss potential approaches to improving the current models (e.g., the inclusion of dynamic vegetation or different microbial functional guilds), however, we also raise a cautionary note on the selection of data sets and experiments to be included in a meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average =72 kg ha -1 yr -1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which preclude a rigorous evaluation of the model responses to nitrogen perturbation. Overall, we demonstrate here that elucidating ecological mechanisms via meta-analysis can identify deficiencies in both ecosystem models and empirical experiments.« less

Simulating Surface Oil Transport During the Deepwater Horizon Oil Spill: Experiments with the BioCast System

DTIC Science & Technology

2014-01-25

Virtual Special Issue Gulf of Mexico Modelling – Lessons from the spill Simulating surface oil transport during the Deepwater Horizon oil spill ...ocean surface materials. The Deepwater Horizon oil spill in the Gulf of Mexico provided a test case for the Bio-Optical Forecasting (BioCast) system...addition of explicit sources and sinks of surface oil concentrations provides a framework for increasingly complex oil spill modeling efforts that extend

Comparing Simultaneous Stratospheric Aerosol and Ozone Lidar Measurements with SAGE 2 Data after the Mount Pinatubo Eruption

NASA Technical Reports Server (NTRS)

Yue, G. K.; Poole, L. R.; McCormick, M. P.; Veiga, R. E.; Wang, P.-H.; Rizi, V.; Masci, F.; DAltorio, A.; Visconti, G.

1995-01-01

Stratospheric aerosol and ozone profiles obtained simultaneously from the lidar station at the University of L'Aquila (42.35 deg N, 13.33 deg E, 683 m above sea level) during the first 6 months following the eruption of Mount Pinatubo are compared with corresponding nearby Stratospheric Aerosol and Gas Experiment (SAGE) 2 profiles. The agreement between the two data sets is found to be reasonably good. The temporal change of aerosol profiles obtained by both techniques showed the intrusion and growth of Pinatubo aerosols. In addition, ozone concentration profiles derived from an empirical time-series model based on SAGE 2 ozone data obtained before the Pinatubo eruption are compared with measured profiles. Good agreement is shown in the 1991 profiles, but ozone concentrations measured in January 1992 were reduced relative to time-series model estimates. Possible reasons for the differences between measured and model-based ozone profiles are discussed.