Enhanced extraction of oleoresin from ginger (Zingiber officinale) rhizome powder using enzyme-assisted three phase partitioning.

PubMed

Varakumar, Sadineni; Umesh, Kannamangalam Vijayan; Singhal, Rekha S

2017-02-01

Ginger (Zingiber officinale R.) is a popular spice used worldwide. The oleoresin consists of gingerols, shogaols and other non-volatiles as chief bioactive constituents. Three phase partitioning (TPP), a bioseparation technique, based on partitioning of polar constituents, proteins, and hydrophobic constituents in three phases comprising of water, ammonium sulphate and t-butanol, was explored for extraction of oleoresin and gingerols from dry powder. Parameters optimized for maximum recovery of gingerols and [6]-shogaol were ammonium sulphate concentration, ratio of t-butanol to slurry, solid loading and pH. Ultrasound and enzymatic pretreatments increased the yield of oleoresin and its phytoconstituents. Ultrasound pretreatment showed separation of starch in the bottom aqueous phase but is an additional step in extraction. Enzymatic pretreatment using accellerase increased the yield of [6]-, [8]-, [10]-gingerols and [6]-shogaol by 64.10, 87.8, 62.78 and 32.0% within 4h and is recommended. The efficacy of the enzymatic pretreatment was confirmed by SEM and FTIR. Copyright © 2016 Elsevier Ltd. All rights reserved.

Partitioning the Uncertainty in Estimates of Mean Basal Area Obtained from 10-year Diameter Growth Model Predictions

Treesearch

Ronald E. McRoberts

2005-01-01

Uncertainty in model-based predictions of individual tree diameter growth is attributed to three sources: measurement error for predictor variables, residual variability around model predictions, and uncertainty in model parameter estimates. Monte Carlo simulations are used to propagate the uncertainty from the three sources through a set of diameter growth models to...

Parameterizing the equilibrium distribution of chemicals between the dissolved, solid particulate matter, and colloidal matter compartments in aqueous systems

USGS Publications Warehouse

Pankow, J.F.; McKenzie, S.W.

1991-01-01

The manner in which a chemical material partitions among the dissolved (D), participate (P), and colloidal (C) phases affects both its chemical and physical behavior in the aquatic environment. The fractions of the chemical that are present in each of these three phases will be determined by the values of two simple parameters, KpSp/??w and KcSc/??w. The variables Kp and Kc are the particle/water and colloid/water partition constants (mL/g), respectively, Sp and Sc are the volume concentrations of particulate and colloidal material (mg/L), respectively, and ??w is the fractional volume of the system that is aqueous. This parameterization allows a rapid overview of how partitioning (1) changes as a function of chemical partitioning properties and water type, (2) affects apparent partition constants (i.e., Kpapp values) computed between the particulate phase and the remainder of the system, and (3) causes Kpapp values to become independent of chemical properties at high values of KcSc/??w. ?? 1991 American Chemical Society.

Evaluating the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships.

PubMed

Zukowska, Barbara; Breivik, Knut; Wania, Frank

2006-04-15

We recently proposed how to expand the applicability of multimedia models towards polar organic chemicals by expressing environmental phase partitioning with the help of poly-parameter linear free energy relationships (PP-LFERs). Here we elaborate on this approach by applying it to three pharmaceutical substances. A PP-LFER-based version of a Level III fugacity model calculates overall persistence, concentrations and intermedia fluxes of polar and non-polar organic chemicals between air, water, soil and sediments at steady-state. Illustrative modeling results for the pharmaceuticals within a defined coastal region are presented and discussed. The model results are highly sensitive to the degradation rate in water and the equilibrium partitioning between organic carbon and water, suggesting that an accurate description of this particular partitioning equilibrium is essential in order to obtain reliable predictions of environmental fate. The PP-LFER based modeling approach furthermore illustrates that the greatest mobility in aqueous phases may be experienced by pharmaceuticals that combines a small molecular size with strong H-acceptor properties.

Three-Dimensional High-Order Spectral Finite Volume Method for Unstructured Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel; Wang, Z. J.; Kwak, Dochan (Technical Monitor)

2002-01-01

Many areas require a very high-order accurate numerical solution of conservation laws for complex shapes. This paper deals with the extension to three dimensions of the Spectral Finite Volume (SV) method for unstructured grids, which was developed to solve such problems. We first summarize the limitations of traditional methods such as finite-difference, and finite-volume for both structured and unstructured grids. We then describe the basic formulation of the spectral finite volume method. What distinguishes the SV method from conventional high-order finite-volume methods for unstructured triangular or tetrahedral grids is the data reconstruction. Instead of using a large stencil of neighboring cells to perform a high-order reconstruction, the stencil is constructed by partitioning each grid cell, called a spectral volume (SV), into 'structured' sub-cells, called control volumes (CVs). One can show that if all the SV cells are partitioned into polygonal or polyhedral CV sub-cells in a geometrically similar manner, the reconstructions for all the SVs become universal, irrespective of their shapes, sizes, orientations, or locations. It follows that the reconstruction is reduced to a weighted sum of unknowns involving just a few simple adds and multiplies, and those weights are universal and can be pre-determined once for all. The method is thus very efficient, accurate, and yet geometrically flexible. The most critical part of the SV method is the partitioning of the SV into CVs. In this paper we present the partitioning of a tetrahedral SV into polyhedral CVs with one free parameter for polynomial reconstructions up to degree of precision five. (Note that the order of accuracy of the method is one order higher than the reconstruction degree of precision.) The free parameter will be determined by minimizing the Lebesgue constant of the reconstruction matrix or similar criteria to obtain optimized partitions. The details of an efficient, parallelizable code to solve three-dimensional problems for any order of accuracy are then presented. Important aspects of the data structure are discussed. Comparisons with the Discontinuous Galerkin (DG) method are made. Numerical examples for wave propagation problems are presented.

Estimation of octanol/water partition coefficients using LSER parameters

USGS Publications Warehouse

Luehrs, Dean C.; Hickey, James P.; Godbole, Kalpana A.; Rogers, Tony N.

1998-01-01

The logarithms of octanol/water partition coefficients, logKow, were regressed against the linear solvation energy relationship (LSER) parameters for a training set of 981 diverse organic chemicals. The standard deviation for logKow was 0.49. The regression equation was then used to estimate logKow for a test of 146 chemicals which included pesticides and other diverse polyfunctional compounds. Thus the octanol/water partition coefficient may be estimated by LSER parameters without elaborate software but only moderate accuracy should be expected.

Prediction of soil organic carbon partition coefficients by soil column liquid chromatography.

PubMed

Guo, Rongbo; Liang, Xinmiao; Chen, Jiping; Wu, Wenzhong; Zhang, Qing; Martens, Dieter; Kettrup, Antonius

2004-04-30

To avoid the limitation of the widely used prediction methods of soil organic carbon partition coefficients (KOC) from hydrophobic parameters, e.g., the n-octanol/water partition coefficients (KOW) and the reversed phase high performance liquid chromatographic (RP-HPLC) retention factors, the soil column liquid chromatographic (SCLC) method was developed for KOC prediction. The real soils were used as the packing materials of RP-HPLC columns, and the correlations between the retention factors of organic compounds on soil columns (ksoil) and KOC measured by batch equilibrium method were studied. Good correlations were achieved between ksoil and KOC for three types of soils with different properties. All the square of the correlation coefficients (R2) of the linear regression between log ksoil and log KOC were higher than 0.89 with standard deviations of less than 0.21. In addition, the prediction of KOC from KOW and the RP-HPLC retention factors on cyanopropyl (CN) stationary phase (kCN) was comparatively evaluated for the three types of soils. The results show that the prediction of KOC from kCN and KOW is only applicable to some specific types of soils. The results obtained in the present study proved that the SCLC method is appropriate for the KOC prediction for different types of soils, however the applicability of using hydrophobic parameters to predict KOC largely depends on the properties of soil concerned.

Partitioning-based mechanisms under personalized differential privacy.

PubMed

Li, Haoran; Xiong, Li; Ji, Zhanglong; Jiang, Xiaoqian

2017-05-01

Differential privacy has recently emerged in private statistical aggregate analysis as one of the strongest privacy guarantees. A limitation of the model is that it provides the same privacy protection for all individuals in the database. However, it is common that data owners may have different privacy preferences for their data. Consequently, a global differential privacy parameter may provide excessive privacy protection for some users, while insufficient for others. In this paper, we propose two partitioning-based mechanisms, privacy-aware and utility-based partitioning, to handle personalized differential privacy parameters for each individual in a dataset while maximizing utility of the differentially private computation. The privacy-aware partitioning is to minimize the privacy budget waste, while utility-based partitioning is to maximize the utility for a given aggregate analysis. We also develop a t -round partitioning to take full advantage of remaining privacy budgets. Extensive experiments using real datasets show the effectiveness of our partitioning mechanisms.

Partitioning-based mechanisms under personalized differential privacy

PubMed Central

Li, Haoran; Xiong, Li; Ji, Zhanglong; Jiang, Xiaoqian

2017-01-01

Differential privacy has recently emerged in private statistical aggregate analysis as one of the strongest privacy guarantees. A limitation of the model is that it provides the same privacy protection for all individuals in the database. However, it is common that data owners may have different privacy preferences for their data. Consequently, a global differential privacy parameter may provide excessive privacy protection for some users, while insufficient for others. In this paper, we propose two partitioning-based mechanisms, privacy-aware and utility-based partitioning, to handle personalized differential privacy parameters for each individual in a dataset while maximizing utility of the differentially private computation. The privacy-aware partitioning is to minimize the privacy budget waste, while utility-based partitioning is to maximize the utility for a given aggregate analysis. We also develop a t-round partitioning to take full advantage of remaining privacy budgets. Extensive experiments using real datasets show the effectiveness of our partitioning mechanisms. PMID:28932827

A fully-stochasticized, age-structured population model for population viability analysis of fish: Lower Missouri River endangered pallid sturgeon example

USGS Publications Warehouse

Wildhaber, Mark L.; Albers, Janice; Green, Nicholas; Moran, Edward H.

2017-01-01

We develop a fully-stochasticized, age-structured population model suitable for population viability analysis (PVA) of fish and demonstrate its use with the endangered pallid sturgeon (Scaphirhynchus albus) of the Lower Missouri River as an example. The model incorporates three levels of variance: parameter variance (uncertainty about the value of a parameter itself) applied at the iteration level, temporal variance (uncertainty caused by random environmental fluctuations over time) applied at the time-step level, and implicit individual variance (uncertainty caused by differences between individuals) applied within the time-step level. We found that population dynamics were most sensitive to survival rates, particularly age-2+ survival, and to fecundity-at-length. The inclusion of variance (unpartitioned or partitioned), stocking, or both generally decreased the influence of individual parameters on population growth rate. The partitioning of variance into parameter and temporal components had a strong influence on the importance of individual parameters, uncertainty of model predictions, and quasiextinction risk (i.e., pallid sturgeon population size falling below 50 age-1+ individuals). Our findings show that appropriately applying variance in PVA is important when evaluating the relative importance of parameters, and reinforce the need for better and more precise estimates of crucial life-history parameters for pallid sturgeon.

Equilibrium partitioning of organic compounds to OASIS HLB® as a function of compound concentration, pH, temperature and salinity.

PubMed

Jeong, Yoonah; Schäffer, Andreas; Smith, Kilian

2017-05-01

Oasis hydrophilic lipophilic balance ® (Oasis HLB) is commonly employed in solid phase extraction (SPE) of environmental contaminants and within polar organic chemical integrative passive samplers (POCIS). In this study batch experiments were carried out to evaluate the relative affinity of a range of relevant organic pollutants to Oasis HLB in aqueous systems. The influence of sorbate concentration, temperature, pH, and salinity on the equilibrium sorption was investigated. Equilibrium partition ratios (K D ) of 28 compounds were determined, ranging over three orders of magnitude from 1.16 × 10 3  L/kg (atenolol) to 1.07 × 10 6  L/kg (isoproturon). The Freundlich model was able to describe the equilibrium partitioning to Oasis HLB, and an analysis of the thermodynamic parameters revealed the spontaneous and exothermic nature of the partitioning process. Ionic strength had only a minor effect on the partitioning, whereas pH had a considerable effect but only for ionizable compounds. The results show that apolar interactions between the Oasis HLB and analyte mainly determine the equilibrium partitioning. These research findings can be used to optimize the application of SPE and POCIS for analyses of environmental contaminants even in complex mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

Three phase partitioning of zingibain, a milk-clotting enzyme from Zingiber officinale Roscoe rhizomes.

PubMed

Gagaoua, Mohammed; Hoggas, Naouel; Hafid, Kahina

2015-02-01

The present work describes for the first time an elegant non-chromatographic method, the three phase partitioning for the purification and recovery of zingibain, a milk-clotting enzyme, from Zingiber officinale rhizomes. Factors affecting partitioning efficiency such as (NH4)2SO4 saturation, crude extract to t-butanol ratio and pH on zingibain partitioning were investigated. Optimal purification parameters were 50% (NH4)2SO4 saturation with 1.0:1.0 ratio of crude extract:t-butanol at pH 7.0, which gave 14.91 purification fold with 215% recovery of zingibain. The enzyme was found to be exclusively partitioned in the aqueous phase. The enzyme showed a prominent single band on SDS-PAGE. It is a monomeric protein of 33.8 kDa and its isoelectric point is 4.38. The enzyme exhibited maximal proteolytic activity at a temperature of 60 °C and pH 7.0. It was found to be stable at 40-65 °C during 2 h. The enzyme was found to be highly stable against numerous metal ions and its activity was enhanced by Ca(2+), K(+) and Na(+). It was completely inhibited by heavy metal ions such as Cu(2+) and Hg(2+) and partially by Cd(+). Zingibain milk-clotting activity (MCA) was found to be highly stable when stored under freezing (-20 °C) for 30 days compared at 4 °C. Copyright © 2014 Elsevier B.V. All rights reserved.

Subcellular partitioning of metals in Aporrectodea caliginosa along a gradient of metal exposure in 31 field-contaminated soils.

PubMed

Beaumelle, Léa; Gimbert, Frédéric; Hedde, Mickaël; Guérin, Annie; Lamy, Isabelle

2015-07-01

Subcellular fractionation of metals in organisms was proposed as a better way to characterize metal bioaccumulation. Here we report the impact of a laboratory exposure to a wide range of field-metal contaminated soils on the subcellular partitioning of metals in the earthworm Aporrectodea caliginosa. Soils moderately contaminated were chosen to create a gradient of soil metal availability; covering ranges of both soil metal contents and of several soil parameters. Following exposure, Cd, Pb and Zn concentrations were determined both in total earthworm body and in three subcellular compartments: cytosolic, granular and debris fractions. Three distinct proxies of soil metal availability were investigated: CaCl2-extractable content dissolved content predicted by a semi-mechanistic model and free ion concentration predicted by a geochemical speciation model. Subcellular partitionings of Cd and Pb were modified along the gradient of metal exposure, while stable Zn partitioning reflected regulation processes. Cd subcellular distribution responded more strongly to increasing soil Cd concentration than the total internal content, when Pb subcellular distribution and total internal content were similarly affected. Free ion concentrations were better descriptors of Cd and Pb subcellular distribution than CaCl2 extractable and dissolved metal concentrations. However, free ion concentrations and soil total metal contents were equivalent descriptors of the subcellular partitioning of Cd and Pb because they were highly correlated. Considering lowly contaminated soils, our results raise the question of the added value of three proxies of metal availability compared to soil total metal content in the assessment of metal bioavailability to earthworm. Copyright © 2015 Elsevier B.V. All rights reserved.

Application of controller partitioning optimization procedure to integrated flight/propulsion control design for a STOVL aircraft

NASA Technical Reports Server (NTRS)

Garg, Sanjay; Schmidt, Phillip H.

1993-01-01

A parameter optimization framework has earlier been developed to solve the problem of partitioning a centralized controller into a decentralized, hierarchical structure suitable for integrated flight/propulsion control implementation. This paper presents results from the application of the controller partitioning optimization procedure to IFPC design for a Short Take-Off and Vertical Landing (STOVL) aircraft in transition flight. The controller partitioning problem and the parameter optimization algorithm are briefly described. Insight is provided into choosing various 'user' selected parameters in the optimization cost function such that the resulting optimized subcontrollers will meet the characteristics of the centralized controller that are crucial to achieving the desired closed-loop performance and robustness, while maintaining the desired subcontroller structure constraints that are crucial for IFPC implementation. The optimization procedure is shown to improve upon the initial partitioned subcontrollers and lead to performance comparable to that achieved with the centralized controller. This application also provides insight into the issues that should be addressed at the centralized control design level in order to obtain implementable partitioned subcontrollers.

Partition coefficients of organic compounds between water and imidazolium-, pyridinium-, and phosphonium-based ionic liquids.

PubMed

Padró, Juan M; Pellegrino Vidal, Rocío B; Reta, Mario

2014-12-01

The partition coefficients, P IL/w, of several compounds, some of them of biological and pharmacological interest, between water and room-temperature ionic liquids based on the imidazolium, pyridinium, and phosphonium cations, namely 1-octyl-3-methylimidazolium hexafluorophosphate, N-octylpyridinium tetrafluorophosphate, trihexyl(tetradecyl)phosphonium chloride, trihexyl(tetradecyl)phosphonium bromide, trihexyl(tetradecyl)phosphonium bis(trifluoromethylsulfonyl)imide, and trihexyl(tetradecyl)phosphonium dicyanamide, were accurately measured. In this way, we extended our database of partition coefficients in room-temperature ionic liquids previously reported. We employed the solvation parameter model with different probe molecules (the training set) to elucidate the chemical interactions involved in the partition process and discussed the most relevant differences among the three types of ionic liquids. The multiparametric equations obtained with the aforementioned model were used to predict the partition coefficients for compounds (the test set) not present in the training set, most being of biological and pharmacological interest. An excellent agreement between calculated and experimental log P IL/w values was obtained. Thus, the obtained equations can be used to predict, a priori, the extraction efficiency for any compound using these ionic liquids as extraction solvents in liquid-liquid extractions.

Three list scheduling temporal partitioning algorithm of time space characteristic analysis and compare for dynamic reconfigurable computing

NASA Astrophysics Data System (ADS)

Chen, Naijin

2013-03-01

Level Based Partitioning (LBP) algorithm, Cluster Based Partitioning (CBP) algorithm and Enhance Static List (ESL) temporal partitioning algorithm based on adjacent matrix and adjacent table are designed and implemented in this paper. Also partitioning time and memory occupation based on three algorithms are compared. Experiment results show LBP partitioning algorithm possesses the least partitioning time and better parallel character, as far as memory occupation and partitioning time are concerned, algorithms based on adjacent table have less partitioning time and less space memory occupation.

Critical assessment of digital PCR for the detection and quantification of genetically modified organisms.

PubMed

Demeke, Tigst; Dobnik, David

2018-07-01

The number of genetically modified organisms (GMOs) on the market is steadily increasing. Because of regulation of cultivation and trade of GMOs in several countries, there is pressure for their accurate detection and quantification. Today, DNA-based approaches are more popular for this purpose than protein-based methods, and real-time quantitative PCR (qPCR) is still the gold standard in GMO analytics. However, digital PCR (dPCR) offers several advantages over qPCR, making this new technique appealing also for GMO analysis. This critical review focuses on the use of dPCR for the purpose of GMO quantification and addresses parameters which are important for achieving accurate and reliable results, such as the quality and purity of DNA and reaction optimization. Three critical factors are explored and discussed in more depth: correct classification of partitions as positive, correctly determined partition volume, and dilution factor. This review could serve as a guide for all laboratories implementing dPCR. Most of the parameters discussed are applicable to fields other than purely GMO testing. Graphical abstract There are generally three different options for absolute quantification of genetically modified organisms (GMOs) using digital PCR: droplet- or chamber-based and droplets in chambers. All have in common the distribution of reaction mixture into several partitions, which are all subjected to PCR and scored at the end-point as positive or negative. Based on these results GMO content can be calculated.

[On the partition of acupuncture academic schools].

PubMed

Yang, Pengyan; Luo, Xi; Xia, Youbing

2016-05-01

Nowadays extensive attention has been paid on the research of acupuncture academic schools, however, a widely accepted method of partition of acupuncture academic schools is still in need. In this paper, the methods of partition of acupuncture academic schools in the history have been arranged, and three typical methods of"partition of five schools" "partition of eighteen schools" and "two-stage based partition" are summarized. After adeep analysis on the disadvantages and advantages of these three methods, a new method of partition of acupuncture academic schools that is called "three-stage based partition" is proposed. In this method, after the overall acupuncture academic schools are divided into an ancient stage, a modern stage and a contemporary stage, each schoolis divided into its sub-school category. It is believed that this method of partition can remedy the weaknesses ofcurrent methods, but also explore a new model of inheritance and development under a different aspect through thedifferentiation and interaction of acupuncture academic schools at three stages.

Determination of partition coefficients of biomolecules in a microfluidic aqueous two phase system platform using fluorescence microscopy.

PubMed

Silva, D F C; Azevedo, A M; Fernandes, P; Chu, V; Conde, J P; Aires-Barros, M R

2017-03-03

Aqueous two phase systems (ATPS) offer great potential for selective separation of a wide range of biomolecules by exploring differences in molecular solubility in each of the two immiscible phases. However, ATPS use has been limited due to the difficulty in predicting the behavior of a given biomolecule in the partition environment together with the empirical and time-consuming techniques that are used for the determination of partition and extraction parameters. In this work, a fast and novel technique based on a microfluidic platform and using fluorescence microscopy was developed to determine the partition coefficients of biomolecules in different ATPS. This method consists of using a microfluidic device with a single microchannel and three inlets. In two of the inlets, solutions containing the ATPS forming components were loaded while the third inlet was fed with the FITC tagged biomolecule of interest prepared in milli-Q water. Using fluorescence microscopy, it was possible to follow the location of the FITC-tagged biomolecule and, by simply varying the pumping rates of the solutions, to quickly test a wide variety of ATPS compositions. The ATPS system is allowed 4min for stabilization and fluorescence micrographs are used to determine the partition coefficient.The partition coefficients obtained were shown to be consistent with results from macroscale ATPS partition. This process allows for faster screening of partition coefficients using only a few microliters of material for each ATPS composition and is amenable to automation. The partitioning behavior of several biomolecules with molecular weights (MW) ranging from 5.8 to 150kDa, and isoelectric points (pI) ranging from 4.7 to 6.4 was investigated, as well as the effect of the molecular weight of the polymer ATPS component. Copyright © 2016 Elsevier B.V. All rights reserved.

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Analysis of Partitioned Methods for the Biot System

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

Bukac, Martina; Layton, William; Moraiti, Marina

2015-02-18

In this work, we present a comprehensive study of several partitioned methods for the coupling of flow and mechanics. We derive energy estimates for each method for the fully-discrete problem. We write the obtained stability conditions in terms of a key control parameter defined as a ratio of the coupling strength and the speed of propagation. Depending on the parameters in the problem, give the choice of the partitioned method which allows the largest time step. (C) 2015 Wiley Periodicals, Inc.

Racking tests of non-structural building partitions (The behavior of architectural (nonstructural) building components during earthquakes)

NASA Astrophysics Data System (ADS)

Rihal, S. S.

1980-12-01

The effects of inter-story displacement (drift) during simllated earthquake conditions are reported. The correlation between inter-story relative displacement and building partition behavior, the threshold levels of partition damage, and the fundamental characteristics of non-structural building partitions (stiffness, energy absorption capacity, and strength) under horizontal racking actions were investigated. Parameters in this study consist of geometry of partition configuration and placement of gypsum wallboard panels.

Estimating system parameters for solvent-water and plant cuticle-water using quantum chemically estimated Abraham solute parameters.

PubMed

Liang, Yuzhen; Torralba-Sanchez, Tifany L; Di Toro, Dominic M

2018-04-18

Polyparameter Linear Free Energy Relationships (pp-LFERs) using Abraham system parameters have many useful applications. However, developing the Abraham system parameters depends on the availability and quality of the Abraham solute parameters. Using Quantum Chemically estimated Abraham solute Parameters (QCAP) is shown to produce pp-LFERs that have lower root mean square errors (RMSEs) of predictions for solvent-water partition coefficients than parameters that are estimated using other presently available methods. pp-LFERs system parameters are estimated for solvent-water, plant cuticle-water systems, and for novel compounds using QCAP solute parameters and experimental partition coefficients. Refitting the system parameter improves the calculation accuracy and eliminates the bias. Refitted models for solvent-water partition coefficients using QCAP solute parameters give better results (RMSE = 0.278 to 0.506 log units for 24 systems) than those based on ABSOLV (0.326 to 0.618) and QSPR (0.294 to 0.700) solute parameters. For munition constituents and munition-like compounds not included in the calibration of the refitted model, QCAP solute parameters produce pp-LFER models with much lower RMSEs for solvent-water partition coefficients (RMSE = 0.734 and 0.664 for original and refitted model, respectively) than ABSOLV (4.46 and 5.98) and QSPR (2.838 and 2.723). Refitting plant cuticle-water pp-LFER including munition constituents using QCAP solute parameters also results in lower RMSE (RMSE = 0.386) than that using ABSOLV (0.778) and QSPR (0.512) solute parameters. Therefore, for fitting a model in situations for which experimental data exist and system parameters can be re-estimated, or for which system parameters do not exist and need to be developed, QCAP is the quantum chemical method of choice.

COMPARISON OF THE OCTANOL-AIR PARTITION COEFFICIENT AND LIQUID-PHASE VAPOR PRESSURE AS DESCRIPTORS FOR PARTICLE/GAS PARTITIONING USING LABORATORY AND FIELD DATA FOR PCBS AND PCNS

EPA Science Inventory

The conventional Junge-Pankow adsorption model uses the sub-cooled liquid vapor pressure (pLo) as a correlation parameter for gas/particle interactions. An alternative is the octanol-air partition coefficient (Koa) absorption model. Log-log plots of the particle-gas partition c...

Plant interspecies competition for sunlight: a mathematical model of canopy partitioning.

PubMed

Nevai, Andrew L; Vance, Richard R

2007-07-01

We examine the influence of canopy partitioning on the outcome of competition between two plant species that interact only by mutually shading each other. This analysis is based on a Kolmogorov-type canopy partitioning model for plant species with clonal growth form and fixed vertical leaf profiles (Vance and Nevai in J. Theor. Biol., 2007, to appear). We show that canopy partitioning is necessary for the stable coexistence of the two competing plant species. We also use implicit methods to show that, under certain conditions, the species' nullclines can intersect at most once. We use nullcline endpoint analysis to show that when the nullclines do intersect, and in such a way that they cross, then the resulting equilibrium point is always stable. We also construct surfaces that divide parameter space into regions within which the various outcomes of competition occur, and then study parameter dependence in the locations of these surfaces. The analysis presented here and in a companion paper (Nevai and Vance, The role of leaf height in plant competition for sunlight: analysis of a canopy partitioning model, in review) together shows that canopy partitioning is both necessary and, under appropriate parameter values, sufficient for the stable coexistence of two hypothetical plant species whose structure and growth are described by our model.

Copula-based prediction of economic movements

NASA Astrophysics Data System (ADS)

García, J. E.; González-López, V. A.; Hirsh, I. D.

2016-06-01

In this paper we model the discretized returns of two paired time series BM&FBOVESPA Dividend Index and BM&FBOVESPA Public Utilities Index using multivariate Markov models. The discretization corresponds to three categories, high losses, high profits and the complementary periods of the series. In technical terms, the maximal memory that can be considered for a Markov model, can be derived from the size of the alphabet and dataset. The number of parameters needed to specify a discrete multivariate Markov chain grows exponentially with the order and dimension of the chain. In this case the size of the database is not large enough for a consistent estimation of the model. We apply a strategy to estimate a multivariate process with an order greater than the order achieved using standard procedures. The new strategy consist on obtaining a partition of the state space which is constructed from a combination, of the partitions corresponding to the two marginal processes and the partition corresponding to the multivariate Markov chain. In order to estimate the transition probabilities, all the partitions are linked using a copula. In our application this strategy provides a significant improvement in the movement predictions.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

PubMed

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

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO 2 Partitioning Data of Selected Organic Compounds

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

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V.

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch reactor system with dual spectroscopic detectors: a near infrared spectrometer for measuring the organic analyte in the CO2 phase, and a UV detector for quantifying the analyte inmore » the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly-parameter linear free energy relationship and to develop five new linear free energy relationships for predicting water-sc-CO2 partitioning coefficients. Four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than the model built for the entire dataset.« less

Weak-value amplification and optimal parameter estimation in the presence of correlated noise

NASA Astrophysics Data System (ADS)

Sinclair, Josiah; Hallaji, Matin; Steinberg, Aephraim M.; Tollaksen, Jeff; Jordan, Andrew N.

2017-11-01

We analytically and numerically investigate the performance of weak-value amplification (WVA) and related parameter estimation methods in the presence of temporally correlated noise. WVA is a special instance of a general measurement strategy that involves sorting data into separate subsets based on the outcome of a second "partitioning" measurement. Using a simplified correlated noise model that can be analyzed exactly together with optimal statistical estimators, we compare WVA to a conventional measurement method. We find that WVA indeed yields a much lower variance of the parameter of interest than the conventional technique does, optimized in the absence of any partitioning measurements. In contrast, a statistically optimal analysis that employs partitioning measurements, incorporating all partitioned results and their known correlations, is found to yield an improvement—typically slight—over the noise reduction achieved by WVA. This result occurs because the simple WVA technique is not tailored to any specific noise environment and therefore does not make use of correlations between the different partitions. We also compare WVA to traditional background subtraction, a familiar technique where measurement outcomes are partitioned to eliminate unknown offsets or errors in calibration. Surprisingly, for the cases we consider, background subtraction turns out to be a special case of the optimal partitioning approach, possessing a similar typically slight advantage over WVA. These results give deeper insight into the role of partitioning measurements (with or without postselection) in enhancing measurement precision, which some have found puzzling. They also resolve previously made conflicting claims about the usefulness of weak-value amplification to precision measurement in the presence of correlated noise. We finish by presenting numerical results to model a more realistic laboratory situation of time-decaying correlations, showing that our conclusions hold for a wide range of statistical models.

The Usefulness of Zone Division Using Belt Partition at the Entry Zone of MRI Machine Room: An Analysis of the Restrictive Effect of Dangerous Action Using a Questionnaire.

PubMed

Funada, Tatsuro; Shibuya, Tsubasa

2016-08-01

The American College of Radiology recommends dividing magnetic resonance imaging (MRI) machine rooms into four zones depending on the education level. However, structural limitations restrict us to apply such recommendation in most of the Japanese facilities. This study examines the effectiveness of the usage of a belt partition to create the zonal division by a questionnaire survey including three critical parameters. They are, the influence of individuals' background (relevance to MRI, years of experience, individuals' post, occupation [i.e., nurse or nursing assistant], outpatient section or ward), the presence or absence of a door or belt partition (opening or closing), and any four personnel scenarios that may be encountered during a visit to an MRI site (e.g., from visiting the MRI site to receive a patient) . In this survey, the influence of dangerous action is uncertain on individuals' backgrounds (maximum odds ratio: 6.3, 95% CI: 1.47-27.31) and the scenarios of personnel (maximum risk ratio: 2.4, 95% CI: 1.16-4.85). Conversely, the presence of the door and belt partition influences significantly (maximum risk ratio: 17.4, 95% CI: 7.94-17.38). For that reason, we suggest that visual impression has a strong influence on an individuals' actions. Even if structural limitations are present, zonal division by belt partition will provide a visual deterrent. Then, the partitioned zone will serve as a buffer zone. We conclude that if the belt partition is used properly, it is an inexpensive and effective safety management device for MRI rooms.

Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products

NASA Astrophysics Data System (ADS)

Wang, Chen; Yuan, Tiange; Wood, Stephen A.; Goss, Kai-Uwe; Li, Jingyi; Ying, Qi; Wania, Frank

2017-06-01

Gas-particle partitioning governs the distribution, removal, and transport of organic compounds in the atmosphere and the formation of secondary organic aerosol (SOA). The large variety of atmospheric species and their wide range of properties make predicting this partitioning equilibrium challenging. Here we expand on earlier work and predict gas-organic and gas-aqueous phase partitioning coefficients for 3414 atmospherically relevant molecules using COSMOtherm, SPARC Performs Automated Reasoning in Chemistry (SPARC), and poly-parameter linear free-energy relationships. The Master Chemical Mechanism generated the structures by oxidizing primary emitted volatile organic compounds. Predictions for gas-organic phase partitioning coefficients (KWIOM/G) by different methods are on average within 1 order of magnitude of each other, irrespective of the numbers of functional groups, except for predictions by COSMOtherm and SPARC for compounds with more than three functional groups, which have a slightly higher discrepancy. Discrepancies between predictions of gas-aqueous partitioning (KW/G) are much larger and increase with the number of functional groups in the molecule. In particular, COSMOtherm often predicts much lower KW/G for highly functionalized compounds than the other methods. While the quantum-chemistry-based COSMOtherm accounts for the influence of intra-molecular interactions on conformation, highly functionalized molecules likely fall outside of the applicability domain of the other techniques, which at least in part rely on empirical data for calibration. Further analysis suggests that atmospheric phase distribution calculations are sensitive to the partitioning coefficient estimation method, in particular to the estimated value of KW/G. The large uncertainty in KW/G predictions for highly functionalized organic compounds needs to be resolved to improve the quantitative treatment of SOA formation.

Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers.

PubMed

Wang, Fang; Annable, Michael D; Jawitz, James W

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E=0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution. © 2013.

Field-scale prediction of enhanced DNAPL dissolution based on partitioning tracers

NASA Astrophysics Data System (ADS)

Wang, Fang; Annable, Michael D.; Jawitz, James W.

2013-09-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a tetrachloroethylene (PCE)-contaminated dry cleaner site, located in Jacksonville, Florida. The EST model is an analytical solution with field-measurable input parameters. Measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ ethanol flood. In addition, a simulated partitioning tracer test from a calibrated, three-dimensional, spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The EST ethanol prediction based on both the field partitioning tracer test and the simulation closely matched the total recovery well field ethanol data with Nash-Sutcliffe efficiency E = 0.96 and 0.90, respectively. The EST PCE predictions showed a peak shift to earlier arrival times for models based on either field-measured or simulated partitioning tracer tests, resulting in poorer matches to the field PCE data in both cases. The peak shifts were concluded to be caused by well screen interval differences between the field tracer test and ethanol flood. Both the EST model and UTCHEM were also used to predict PCE aqueous dissolution under natural gradient conditions, which has a much less complex flow pattern than the forced-gradient double five spot used for the ethanol flood. The natural gradient EST predictions based on parameters determined from tracer tests conducted with a complex flow pattern underestimated the UTCHEM-simulated natural gradient total mass removal by 12% after 170 pore volumes of water flushing indicating that some mass was not detected by the tracers likely due to stagnation zones in the flow field. These findings highlight the important influence of well configuration and the associated flow patterns on dissolution.

Some trees with partition dimension three

NASA Astrophysics Data System (ADS)

Fredlina, Ketut Queena; Baskoro, Edy Tri

2016-02-01

The concept of partition dimension of a graph was introduced by Chartrand, E. Salehi and P. Zhang (1998) [2]. Let G(V, E) be a connected graph. For S ⊆ V (G) and v ∈ V (G), define the distance d(v, S) from v to S is min{d(v, x)|x ∈ S}. Let Π be an ordered partition of V (G) and Π = {S1, S2, ..., Sk }. The representation r(v|Π) of vertex v with respect to Π is (d(v, S1), d(v, S2), ..., d(v, Sk)). If the representations of all vertices are distinct, then the partition Π is called a resolving partition of G. The partition dimension of G is the minimum k such that G has a resolving partition with k partition classes. In this paper, we characterize some classes of trees with partition dimension three, namely olive trees, weeds, and centipedes.

Covariance Partition Priors: A Bayesian Approach to Simultaneous Covariance Estimation for Longitudinal Data.

PubMed

Gaskins, J T; Daniels, M J

2016-01-02

The estimation of the covariance matrix is a key concern in the analysis of longitudinal data. When data consists of multiple groups, it is often assumed the covariance matrices are either equal across groups or are completely distinct. We seek methodology to allow borrowing of strength across potentially similar groups to improve estimation. To that end, we introduce a covariance partition prior which proposes a partition of the groups at each measurement time. Groups in the same set of the partition share dependence parameters for the distribution of the current measurement given the preceding ones, and the sequence of partitions is modeled as a Markov chain to encourage similar structure at nearby measurement times. This approach additionally encourages a lower-dimensional structure of the covariance matrices by shrinking the parameters of the Cholesky decomposition toward zero. We demonstrate the performance of our model through two simulation studies and the analysis of data from a depression study. This article includes Supplementary Material available online.

Partition thermodynamics of ionic surfactants between phosphatidylcholine vesicle and water phases

NASA Astrophysics Data System (ADS)

Chu, Shin-Chi; Hung, Chia-Hui; Wang, Shun-Cheng; Tsao, Heng-Kwong

2003-08-01

The partition of ionic surfactants (sodium alkyl sulfate and alkyl trimethyl ammonium bromide) between phosphatidylcholine vesicles and aqueous phase is investigated by simple conductometry under different temperatures. The experimental results can be well represented by the proposed regular solution theory and the thermodynamic parameters satisfy the thermodynamic consistency. The deviation from ideal partition is manifested through the effective interaction energy between lipid and surfactant wb, which is O(kT) large. It is found that wb rises as the alkyl chain is decreased for a specified head group. This is attributed to significant mismatch of chain lengths between surfactant and lipid molecules. The partition coefficient K declines with increasing temperature. The energy barrier from bilayer to aqueous phase, Δμ/kT∝ln K, is in the range of 16-26 kJ/mol. As the alkyl chain length is decreased for a given head group, Δμ is lowered by 1.3-1.5 kJ/mol per methylene group. Two independent analyses are employed to confirm this result. Using the thermodynamic parameters determined from experiments, the internal energy, entropy, and free energy of the partition process can be derived. Partition is essentially driven by the internal energy gain. The solubilizing ability, which is represented by the maximum surfactant-lipid ratio in the bilayer, Reb also decreases in accord with the K parameter. It is because the change in temperature influences the surfactant incorporation into the bilayer more than the formation of micelles.

Model‐based analysis of the influence of catchment properties on hydrologic partitioning across five mountain headwater subcatchments

PubMed Central

Wagener, Thorsten; McGlynn, Brian

2015-01-01

Abstract Ungauged headwater basins are an abundant part of the river network, but dominant influences on headwater hydrologic response remain difficult to predict. To address this gap, we investigated the ability of a physically based watershed model (the Distributed Hydrology‐Soil‐Vegetation Model) to represent controls on metrics of hydrologic partitioning across five adjacent headwater subcatchments. The five study subcatchments, located in Tenderfoot Creek Experimental Forest in central Montana, have similar climate but variable topography and vegetation distribution. This facilitated a comparative hydrology approach to interpret how parameters that influence partitioning, detected via global sensitivity analysis, differ across catchments. Model parameters were constrained a priori using existing regional information and expert knowledge. Influential parameters were compared to perceptions of catchment functioning and its variability across subcatchments. Despite between‐catchment differences in topography and vegetation, hydrologic partitioning across all metrics and all subcatchments was sensitive to a similar subset of snow, vegetation, and soil parameters. Results also highlighted one subcatchment with low certainty in parameter sensitivity, indicating that the model poorly represented some complexities in this subcatchment likely because an important process is missing or poorly characterized in the mechanistic model. For use in other basins, this method can assess parameter sensitivities as a function of the specific ungauged system to which it is applied. Overall, this approach can be employed to identify dominant modeled controls on catchment response and their agreement with system understanding. PMID:27642197

Performance of chromatographic systems to model soil-water sorption.

PubMed

Hidalgo-Rodríguez, Marta; Fuguet, Elisabet; Ràfols, Clara; Rosés, Martí

2012-08-24

A systematic approach for evaluating the goodness of chromatographic systems to model the sorption of neutral organic compounds by soil from water is presented in this work. It is based on the examination of the three sources of error that determine the overall variance obtained when soil-water partition coefficients are correlated against chromatographic retention factors: the variance of the soil-water sorption data, the variance of the chromatographic data, and the variance attributed to the dissimilarity between the two systems. These contributions of variance are easily predicted through the characterization of the systems by the solvation parameter model. According to this method, several chromatographic systems besides the reference octanol-water partition system have been selected to test their performance in the emulation of soil-water sorption. The results from the experimental correlations agree with the predicted variances. The high-performance liquid chromatography system based on an immobilized artificial membrane and the micellar electrokinetic chromatography systems of sodium dodecylsulfate and sodium taurocholate provide the most precise correlation models. They have shown to predict well soil-water sorption coefficients of several tested herbicides. Octanol-water partitions and high-performance liquid chromatography measurements using C18 columns are less suited for the estimation of soil-water partition coefficients. Copyright © 2012 Elsevier B.V. All rights reserved.

Confocal Raman Microscopy for In-situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles

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

Kitt, Jay P.; Bryce, David A.; Minteer, Shelley D.

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this paper, we employ in-situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayersmore » deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically-trapped phospholipid vesicle membranes. Finally and additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.« less

Confocal Raman Microscopy for In-situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles

DOE PAGES

Kitt, Jay P.; Bryce, David A.; Minteer, Shelley D.; ...

2018-05-14

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this paper, we employ in-situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayersmore » deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically-trapped phospholipid vesicle membranes. Finally and additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.« less

Confocal Raman Microscopy for in Situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles.

PubMed

Kitt, Jay P; Bryce, David A; Minteer, Shelley D; Harris, Joel M

2018-06-05

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this work, we employ in situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayers deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically trapped phospholipid vesicle membranes. Additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.

Does History Repeat Itself? Wavelets and the Phylodynamics of Influenza A

PubMed Central

Tom, Jennifer A.; Sinsheimer, Janet S.; Suchard, Marc A.

2012-01-01

Unprecedented global surveillance of viruses will result in massive sequence data sets that require new statistical methods. These data sets press the limits of Bayesian phylogenetics as the high-dimensional parameters that comprise a phylogenetic tree increase the already sizable computational burden of these techniques. This burden often results in partitioning the data set, for example, by gene, and inferring the evolutionary dynamics of each partition independently, a compromise that results in stratified analyses that depend only on data within a given partition. However, parameter estimates inferred from these stratified models are likely strongly correlated, considering they rely on data from a single data set. To overcome this shortfall, we exploit the existing Monte Carlo realizations from stratified Bayesian analyses to efficiently estimate a nonparametric hierarchical wavelet-based model and learn about the time-varying parameters of effective population size that reflect levels of genetic diversity across all partitions simultaneously. Our methods are applied to complete genome influenza A sequences that span 13 years. We find that broad peaks and trends, as opposed to seasonal spikes, in the effective population size history distinguish individual segments from the complete genome. We also address hypotheses regarding intersegment dynamics within a formal statistical framework that accounts for correlation between segment-specific parameters. PMID:22160768

GAS-PARTICLE PARTITIONING OF SEMI-VOLATILE ORGANICS ON ORGANIC AEROSOLS USING A PREDICTIVE ACTIVITY COEFFICIENT MODEL: ANALYSIS OF THE EFFECTS OF PARAMETER CHOICES ON MODEL PERFORMANCE. (R826771)

EPA Science Inventory

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the Adaptive MCMC in Bayesian phylogenetics: an application to analyzing partitioned data in BEAST.

PubMed

Baele, Guy; Lemey, Philippe; Rambaut, Andrew; Suchard, Marc A

2017-06-15

Advances in sequencing technology continue to deliver increasingly large molecular sequence datasets that are often heavily partitioned in order to accurately model the underlying evolutionary processes. In phylogenetic analyses, partitioning strategies involve estimating conditionally independent models of molecular evolution for different genes and different positions within those genes, requiring a large number of evolutionary parameters that have to be estimated, leading to an increased computational burden for such analyses. The past two decades have also seen the rise of multi-core processors, both in the central processing unit (CPU) and Graphics processing unit processor markets, enabling massively parallel computations that are not yet fully exploited by many software packages for multipartite analyses. We here propose a Markov chain Monte Carlo (MCMC) approach using an adaptive multivariate transition kernel to estimate in parallel a large number of parameters, split across partitioned data, by exploiting multi-core processing. Across several real-world examples, we demonstrate that our approach enables the estimation of these multipartite parameters more efficiently than standard approaches that typically use a mixture of univariate transition kernels. In one case, when estimating the relative rate parameter of the non-coding partition in a heterochronous dataset, MCMC integration efficiency improves by > 14-fold. Our implementation is part of the BEAST code base, a widely used open source software package to perform Bayesian phylogenetic inference. guy.baele@kuleuven.be. Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

A Novel Method for Measuring the Diffusion, Partition and Convective Mass Transfer Coefficients of Formaldehyde and VOC in Building Materials

PubMed Central

Xiong, Jianyin; Huang, Shaodan; Zhang, Yinping

2012-01-01

The diffusion coefficient (D m) and material/air partition coefficient (K) are two key parameters characterizing the formaldehyde and volatile organic compounds (VOC) sorption behavior in building materials. By virtue of the sorption process in airtight chamber, this paper proposes a novel method to measure the two key parameters, as well as the convective mass transfer coefficient (h m). Compared to traditional methods, it has the following merits: (1) the K, D m and h m can be simultaneously obtained, thus is convenient to use; (2) it is time-saving, just one sorption process in airtight chamber is required; (3) the determination of h m is based on the formaldehyde and VOC concentration data in the test chamber rather than the generally used empirical correlations obtained from the heat and mass transfer analogy, thus is more accurate and can be regarded as a significant improvement. The present method is applied to measure the three parameters by treating the experimental data in the literature, and good results are obtained, which validates the effectiveness of the method. Our new method also provides a potential pathway for measuring h m of semi-volatile organic compounds (SVOC) by using that of VOC. PMID:23145156

Off-diagonal series expansion for quantum partition functions

NASA Astrophysics Data System (ADS)

Hen, Itay

2018-05-01

We derive an integral-free thermodynamic perturbation series expansion for quantum partition functions which enables an analytical term-by-term calculation of the series. The expansion is carried out around the partition function of the classical component of the Hamiltonian with the expansion parameter being the strength of the off-diagonal, or quantum, portion. To demonstrate the usefulness of the technique we analytically compute to third order the partition functions of the 1D Ising model with longitudinal and transverse fields, and the quantum 1D Heisenberg model.

Visualising the equilibrium distribution and mobility of organic contaminants in soil using the chemical partitioning space.

PubMed

Wong, Fiona; Wania, Frank

2011-06-01

Assessing the behaviour of organic chemicals in soil is a complex task as it is governed by the physical chemical properties of the chemicals, the characteristics of the soil as well as the ambient conditions of the environment. The chemical partitioning space, defined by the air-water partition coefficient (K(AW)) and the soil organic carbon-water partition coefficient (K(OC)), was employed to visualize the equilibrium distribution of organic contaminants between the air-filled pores, the pore water and the solid phases of the bulk soil and the relative importance of the three transport processes removing contaminants from soil (evaporation, leaching and particle erosion). The partitioning properties of twenty neutral organic chemicals (i.e. herbicides, pharmaceuticals, polychlorinated biphenyls and volatile chemicals) were estimated using poly-parameter linear free energy relationships and superimposed onto these maps. This allows instantaneous estimation of the equilibrium phase distribution and mobility of neutral organic chemicals in soil. Although there is a link between the major phase and the dominant transport process, such that chemicals found in air-filled pore space are subject to evaporation, those in water-filled pore space undergo leaching and those in the sorbed phase are associated with particle erosion, the partitioning coefficient thresholds for distribution and mobility can often deviate by many orders of magnitude. In particular, even a small fraction of chemical in pore water or pore air allows for evaporation and leaching to dominate over solid phase transport. Multiple maps that represent soils that differ in the amount and type of soil organic matter, water saturation, temperature, depth of surface soil horizon, and mineral matters were evaluated.

Laboratory investigation and simulation of breakthrough curves in karst conduits with pools

NASA Astrophysics Data System (ADS)

Zhao, Xiaoer; Chang, Yong; Wu, Jichun; Peng, Fu

2017-12-01

A series of laboratory experiments are performed under various hydrological conditions to analyze the effect of pools in pipes on breakthrough curves (BTCs). The BTCs are generated after instantaneous injections of NaCl tracer solution. In order to test the feasibility of reproducing the BTCs and obtain transport parameters, three modeling approaches have been applied: the equilibrium model, the linear graphical method and the two-region nonequilibrium model. The investigation results show that pools induce tailing of the BTCs, and the shapes of BTCs depend on pool geometries and hydrological conditions. The simulations reveal that the two-region nonequilibrium model yields the best fits to experimental BTCs because the model can describe the transient storage in pools by the partition coefficient and the mass transfer coefficient. The model parameters indicate that pools produce high dispersion. The increased tailing occurs mainly because the partition coefficient decreases, as the number of pools increases. When comparing the tracer BTCs obtained using the two types of pools with the same size, the more appreciable BTC tails that occur for symmetrical pools likely result mainly from the less intense exchange between the water in the pools and the water in the pipe, because the partition coefficients for the two types of pools are virtually identical. Dispersivity values decrease as flow rates increase; however, the trend in dispersion is not clear. The reduced tailing is attributed to a decrease in immobile water with increasing flow rate. It provides evidence for hydrodynamically controlled tailing effects.

Correlation between structure, retention, property, and activity of biologically relevant 1,7-bis(aminoalkyl)diazachrysene derivatives.

PubMed

Šegan, Sandra; Trifković, Jelena; Verbić, Tatjana; Opsenica, Dejan; Zlatović, Mario; Burnett, James; Šolaja, Bogdan; Milojković-Opsenica, Dušanka

2013-01-01

The physicochemical properties, retention parameters (R(M)(0)), partition coefficients (logP(OW)), and pK(a) values for a series of thirteen 1,7-bis(aminoalkyl) diazachrysene (1,7-DAAC) derivatives were determined in order to reveal the characteristics responsible for their biological behavior. The investigated compounds inhibit three unrelated pathogens (the Botulinum neurotoxin serotype A light chain (BoNT/A LC), Plasmodium falciparum malaria, and Ebola filovirus) via three different mechanisms of action. To determine the most influential factors governing the retention and activities of the investigated diazachrysenes, R(M)(0), logP(OW), and biological activity values were correlated with 2D and 3D molecular descriptors, using a partial least squares regression. The resulting quantitative structure-retention (property) relationships indicate the importance of descriptors related to the hydrophobicity of the molecules (e.g., predicted partition coefficients and hydrophobic surface area). Quantitative structure-activity relationship models for describing biological activity against the BoNT/A LC and malarial strains also include overall compound polarity, electron density distribution, and proton donor/acceptor potential. Furthermore, models for Ebola filovirus inhibition are presented qualitatively to provide insights into parameters that may contribute to the compounds' antiviral activities. Overall, the models form the basis for selecting structural features that significantly affect the compound's absorption, distribution, metabolism, excretion, and toxicity profiles. Copyright © 2012 Elsevier B.V. All rights reserved.

Correlations between chromatographic parameters and bioactivity predictors of potential herbicides.

PubMed

Janicka, Małgorzata

2014-08-01

Different liquid chromatography techniques, including reversed-phase liquid chromatography on Purosphere RP-18e, IAM.PC.DD2 and Cosmosil Cholester columns and micellar liqud chromatography with a Purosphere RP-8e column and using buffered sodium dodecyl sulfate-acetonitrile as the mobile phase, were applied to study the lipophilic properties of 15 newly synthesized phenoxyacetic and carbamic acid derivatives, which are potential herbicides. Chromatographic lipophilicity descriptors were used to extrapolate log k parameters (log kw and log km) and log k values. Partitioning lipophilicity descriptors, i.e., log P coefficients in an n-octanol-water system, were computed from the molecular structures of the tested compounds. Bioactivity descriptors, including partition coefficients in a water-plant cuticle system and water-human serum albumin and coefficients for human skin partition and permeation were calculated in silico by ACD/ADME software using the linear solvation energy relationship of Abraham. Principal component analysis was applied to describe similarities between various chromatographic and partitioning lipophilicities. Highly significant, predictive linear relationships were found between chromatographic parameters and bioactivity descriptors. © The Author [2013]. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Selection of operating parameters on the basis of hydrodynamics in centrifugal partition chromatography for the purification of nybomycin derivatives.

PubMed

Adelmann, S; Baldhoff, T; Koepcke, B; Schembecker, G

2013-01-25

The selection of solvent systems in centrifugal partition chromatography (CPC) is the most critical point in setting up a separation. Therefore, lots of research was done on the topic in the last decades. But the selection of suitable operating parameters (mobile phase flow rate, rotational speed and mode of operation) with respect to hydrodynamics and pressure drop limit in CPC is still mainly driven by experience of the chromatographer. In this work we used hydrodynamic analysis for the prediction of most suitable operating parameters. After selection of different solvent systems with respect to partition coefficients for the target compound the hydrodynamics were visualized. Based on flow pattern and retention the operating parameters were selected for the purification runs of nybomycin derivatives that were carried out with a 200 ml FCPC(®) rotor. The results have proven that the selection of optimized operating parameters by analysis of hydrodynamics only is possible. As the hydrodynamics are predictable by the physical properties of the solvent system the optimized operating parameters can be estimated, too. Additionally, we found that dispersion and especially retention are improved if the less viscous phase is mobile. Crown Copyright © 2012. Published by Elsevier B.V. All rights reserved.

UNDERSTANDING VARIATION IN PARTITION COEFFICIENT KD, VALUES, VOLUME III: AMERICIUM, ARSENIC, CURIUM, IODINE, NEPTUNIUM, RADIUM, AND TECHNETIUM

EPA Science Inventory

This report describes the conceptualization, measurement, and use of the partition (or distribution) coefficient, Kd, parameter, and the geochemical aqueous solution and sorbent properties that are most important in controlling adsorption/retardation behavior of selected contamin...

Experimental determination of solvent-water partition coefficients and Abraham parameters for munition constituents.

PubMed

Liang, Yuzhen; Kuo, Dave T F; Allen, Herbert E; Di Toro, Dominic M

2016-10-01

There is concern about the environmental fate and effects of munition constituents (MCs). Polyparameter linear free energy relationships (pp-LFERs) that employ Abraham solute parameters can aid in evaluating the risk of MCs to the environment. However, poor predictions using pp-LFERs and ABSOLV estimated Abraham solute parameters are found for some key physico-chemical properties. In this work, the Abraham solute parameters are determined using experimental partition coefficients in various solvent-water systems. The compounds investigated include hexahydro-1,3,5-trinitro-1,3,5-triazacyclohexane (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX), hexahydro-1,3,5-trinitroso-1,3,5-triazine (TNX), hexahydro-1,3-dinitroso-5- nitro-1,3,5-triazine (DNX), 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitrobenzene (TNB), and 4-nitroanisole. The solvents in the solvent-water systems are hexane, dichloromethane, trichloromethane, octanol, and toluene. The only available reported solvent-water partition coefficients are for octanol-water for some of the investigated compounds and they are in good agreement with the experimental measurements from this study. Solvent-water partition coefficients fitted using experimentally derived solute parameters from this study have significantly smaller root mean square errors (RMSE = 0.38) than predictions using ABSOLV estimated solute parameters (RMSE = 3.56) for the investigated compounds. Additionally, the predictions for various physico-chemical properties using the experimentally derived solute parameters agree with available literature reported values with prediction errors within 0.79 log units except for water solubility of RDX and HMX with errors of 1.48 and 2.16 log units respectively. However, predictions using ABSOLV estimated solute parameters have larger prediction errors of up to 7.68 log units. This large discrepancy is probably due to the missing R2NNO2 and R2NNO2 functional groups in the ABSOLV fragment database. Copyright © 2016. Published by Elsevier Ltd.

a Voxel-Based Filtering Algorithm for Mobile LIDAR Data

NASA Astrophysics Data System (ADS)

Qin, H.; Guan, G.; Yu, Y.; Zhong, L.

2018-04-01

This paper presents a stepwise voxel-based filtering algorithm for mobile LiDAR data. In the first step, to improve computational efficiency, mobile LiDAR points, in xy-plane, are first partitioned into a set of two-dimensional (2-D) blocks with a given block size, in each of which all laser points are further organized into an octree partition structure with a set of three-dimensional (3-D) voxels. Then, a voxel-based upward growing processing is performed to roughly separate terrain from non-terrain points with global and local terrain thresholds. In the second step, the extracted terrain points are refined by computing voxel curvatures. This voxel-based filtering algorithm is comprehensively discussed in the analyses of parameter sensitivity and overall performance. An experimental study performed on multiple point cloud samples, collected by different commercial mobile LiDAR systems, showed that the proposed algorithm provides a promising solution to terrain point extraction from mobile point clouds.

Three-parameter modeling of the soil sorption of acetanilide and triazine herbicide derivatives.

PubMed

Freitas, Mirlaine R; Matias, Stella V B G; Macedo, Renato L G; Freitas, Matheus P; Venturin, Nelson

2014-02-01

Herbicides have widely variable toxicity and many of them are persistent soil contaminants. Acetanilide and triazine family of herbicides have widespread use, but increasing interest for the development of new herbicides has been rising to increase their effectiveness and to diminish environmental hazard. The environmental risk of new herbicides can be accessed by estimating their soil sorption (logKoc), which is usually correlated to the octanol/water partition coefficient (logKow). However, earlier findings have shown that this correlation is not valid for some acetanilide and triazine herbicides. Thus, easily accessible quantitative structure-property relationship models are required to predict logKoc of analogues of the these compounds. Octanol/water partition coefficient, molecular weight and volume were calculated and then regressed against logKoc for two series of acetanilide and triazine herbicides using multiple linear regression, resulting in predictive and validated models.

On the monogamy of holographic n -partite information

NASA Astrophysics Data System (ADS)

Mirabi, S.; Tanhayi, M. Reza; Vazirian, R.

2016-05-01

We investigate the monogamy of holographic n -partite information for a system consisting of n disjoint parallel strips with the same width and separation in AdS and AdS black brane geometries. More precisely, we study the sign of this quantity, e.g., for n =4 , 5, in various dimensions and for different parameters. Our results show that for quantum field theories with holographic duals, the holographic 4-partite information is always positive, and the sign of holographic 5-partite information is found to be negative in the dual strongly coupled 1 +1 dimensional conformal field theory. This latter result indicates that the holographic 4-partite information is monogamous. We also find the critical points corresponding to the possible phase transitions of these quantities.

Biogeochemical regions of the Mediterranean Sea: An objective multidimensional and multivariate environmental approach

NASA Astrophysics Data System (ADS)

Reygondeau, Gabriel; Guieu, Cécile; Benedetti, Fabio; Irisson, Jean-Olivier; Ayata, Sakina-Dorothée; Gasparini, Stéphane; Koubbi, Philippe

2017-02-01

When dividing the ocean, the aim is generally to summarise a complex system into a representative number of units, each representing a specific environment, a biological community or a socio-economical specificity. Recently, several geographical partitions of the global ocean have been proposed using statistical approaches applied to remote sensing or observations gathered during oceanographic cruises. Such geographical frameworks defined at a macroscale appear hardly applicable to characterise the biogeochemical features of semi-enclosed seas that are driven by smaller-scale chemical and physical processes. Following the Longhurst's biogeochemical partitioning of the pelagic realm, this study investigates the environmental divisions of the Mediterranean Sea using a large set of environmental parameters. These parameters were informed in the horizontal and the vertical dimensions to provide a 3D spatial framework for environmental management (12 regions found for the epipelagic, 12 for the mesopelagic, 13 for the bathypelagic and 26 for the seafloor). We show that: (1) the contribution of the longitudinal environmental gradient to the biogeochemical partitions decreases with depth; (2) the partition of the surface layer cannot be extrapolated to other vertical layers as the partition is driven by a different set of environmental variables. This new partitioning of the Mediterranean Sea has strong implications for conservation as it highlights that management must account for the differences in zoning with depth at a regional scale.

Characterizing the development of sectoral gross domestic product composition.

PubMed

Lutz, Raphael; Spies, Michael; Reusser, Dominik E; Kropp, Jürgen P; Rybski, Diego

2013-07-01

We consider the sectoral composition of a country's gross domestic product (GDP), i.e., the partitioning into agrarian, industrial, and service sectors. Exploring a simple system of differential equations, we characterize the transfer of GDP shares between the sectors in the course of economic development. The model fits for the majority of countries providing four country-specific parameters. Relating the agrarian with the industrial sector, a data collapse over all countries and all years supports the applicability of our approach. Depending on the parameter ranges, country development exhibits different transfer properties. Most countries follow three of eight characteristic paths. The types are not random but show distinct geographic and development patterns.

Characterizing the development of sectoral gross domestic product composition

NASA Astrophysics Data System (ADS)

Lutz, Raphael; Spies, Michael; Reusser, Dominik E.; Kropp, Jürgen P.; Rybski, Diego

2013-07-01

We consider the sectoral composition of a country's gross domestic product (GDP), i.e., the partitioning into agrarian, industrial, and service sectors. Exploring a simple system of differential equations, we characterize the transfer of GDP shares between the sectors in the course of economic development. The model fits for the majority of countries providing four country-specific parameters. Relating the agrarian with the industrial sector, a data collapse over all countries and all years supports the applicability of our approach. Depending on the parameter ranges, country development exhibits different transfer properties. Most countries follow three of eight characteristic paths. The types are not random but show distinct geographic and development patterns.

Computing Protein-Protein Association Affinity with Hybrid Steered Molecular Dynamics.

PubMed

Rodriguez, Roberto A; Yu, Lili; Chen, Liao Y

2015-09-08

Computing protein-protein association affinities is one of the fundamental challenges in computational biophysics/biochemistry. The overwhelming amount of statistics in the phase space of very high dimensions cannot be sufficiently sampled even with today's high-performance computing power. In this article, we extend a potential of mean force (PMF)-based approach, the hybrid steered molecular dynamics (hSMD) approach we developed for ligand-protein binding, to protein-protein association problems. For a protein complex consisting of two protomers, P1 and P2, we choose m (≥3) segments of P1 whose m centers of mass are to be steered in a chosen direction and n (≥3) segments of P2 whose n centers of mass are to be steered in the opposite direction. The coordinates of these m + n centers constitute a phase space of 3(m + n) dimensions (3(m + n)D). All other degrees of freedom of the proteins, ligands, solvents, and solutes are freely subject to the stochastic dynamics of the all-atom model system. Conducting SMD along a line in this phase space, we obtain the 3(m + n)D PMF difference between two chosen states: one single state in the associated state ensemble and one single state in the dissociated state ensemble. This PMF difference is the first of four contributors to the protein-protein association energy. The second contributor is the 3(m + n - 1)D partial partition in the associated state accounting for the rotations and fluctuations of the (m + n - 1) centers while fixing one of the m + n centers of the P1-P2 complex. The two other contributors are the 3(m - 1)D partial partition of P1 and the 3(n - 1)D partial partition of P2 accounting for the rotations and fluctuations of their m - 1 or n - 1 centers while fixing one of the m/n centers of P1/P2 in the dissociated state. Each of these three partial partitions can be factored exactly into a 6D partial partition in multiplication with a remaining factor accounting for the small fluctuations while fixing three of the centers of P1, P2, or the P1-P2 complex, respectively. These small fluctuations can be well-approximated as Gaussian, and every 6D partition can be reduced in an exact manner to three problems of 1D sampling, counting the rotations and fluctuations around one of the centers as being fixed. We implement this hSMD approach to the Ras-RalGDS complex, choosing three centers on RalGDS and three on Ras (m = n = 3). At a computing cost of about 71.6 wall-clock hours using 400 computing cores in parallel, we obtained the association energy, -9.2 ± 1.9 kcal/mol on the basis of CHARMM 36 parameters, which well agrees with the experimental data, -8.4 ± 0.2 kcal/mol.

Partitioning behavior of aromatic components in jet fuel into diverse membrane-coated fibers.

PubMed

Baynes, Ronald E; Xia, Xin-Rui; Barlow, Beth M; Riviere, Jim E

2007-11-01

Jet fuel components are known to partition into skin and produce occupational irritant contact dermatitis (OICD) and potentially adverse systemic effects. The purpose of this study was to determine how jet fuel components partition (1) from solvent mixtures into diverse membrane-coated fibers (MCFs) and (2) from biological media into MCFs to predict tissue distribution. Three diverse MCFs, polydimethylsiloxane (PDMS, lipophilic), polyacrylate (PA, polarizable), and carbowax (CAR, polar), were selected to simulate the physicochemical properties of skin in vivo. Following an appropriate equilibrium time between the MCF and dosing solutions, the MCF was injected directly into a gas chromatograph/mass spectrometer (GC-MS) to quantify the amount that partitioned into the membrane. Three vehicles (water, 50% ethanol-water, and albumin-containing media solution) were studied for selected jet fuel components. The more hydrophobic the component, the greater was the partitioning into the membranes across all MCF types, especially from water. The presence of ethanol as a surrogate solvent resulted in significantly reduced partitioning into the MCFs with discernible differences across the three fibers based on their chemistries. The presence of a plasma substitute (media) also reduced partitioning into the MCF, with the CAR MCF system being better correlated to the predicted partitioning of aromatic components into skin. This study demonstrated that a single or multiple set of MCF fibers may be used as a surrogate for octanol/water systems and skin to assess partitioning behavior of nine aromatic components frequently formulated with jet fuels. These diverse inert fibers were able to assess solute partitioning from a blood substitute such as media into a membrane possessing physicochemical properties similar to human skin. This information may be incorporated into physiologically based pharmacokinetic (PBPK) models to provide a more accurate assessment of tissue dosimetry of related toxicants.

Partition Coefficients of Organics between Water and Carbon Dioxide Revisited: Correlation with Solute Molecular Descriptors and Solvent Cohesive Properties.

PubMed

Roth, Michal

2016-12-06

High-pressure phase behavior of systems containing water, carbon dioxide and organics has been important in several environment- and energy-related fields including carbon capture and storage, CO 2 sequestration and CO 2 -assisted enhanced oil recovery. Here, partition coefficients (K-factors) of organic solutes between water and supercritical carbon dioxide have been correlated with extended linear solvation energy relationships (LSERs). In addition to the Abraham molecular descriptors of the solutes, the explanatory variables also include the logarithm of solute vapor pressure, the solubility parameters of carbon dioxide and water, and the internal pressure of water. This is the first attempt to include also the properties of water as explanatory variables in LSER correlations of K-factor data in CO 2 -water-organic systems. Increasing values of the solute hydrogen bond acidity, the solute hydrogen bond basicity, the solute dipolarity/polarizability, the internal pressure of water and the solubility parameter of water all tend to reduce the K-factor, that is, to favor the solute partitioning to the water-rich phase. On the contrary, increasing values of the solute characteristic volume, the solute vapor pressure and the solubility parameter of CO 2 tend to raise the K-factor, that is, to favor the solute partitioning to the CO 2 -rich phase.

Experimental Method Development for Estimating Solid-phase Diffusion Coefficients and Material/Air Partition Coefficients of SVOCs

EPA Science Inventory

The solid-phase diffusion coefficient (Dm) and material-air partition coefficient (Kma) are key parameters for characterizing the sources and transport of semivolatile organic compounds (SVOCs) in the indoor environment. In this work, a new experimental method was developed to es...

Surveillance system and method having an operating mode partitioned fault classification model

NASA Technical Reports Server (NTRS)

Bickford, Randall L. (Inventor)

2005-01-01

A system and method which partitions a parameter estimation model, a fault detection model, and a fault classification model for a process surveillance scheme into two or more coordinated submodels together providing improved diagnostic decision making for at least one determined operating mode of an asset.

Estimation of octanol/water partition coefficient and aqueous solubility of environmental chemicals using molecular fingerprints and machine learning methods

EPA Science Inventory

Octanol/water partition coefficient (logP) and aqueous solubility (logS) are two important parameters in pharmacology and toxicology studies, and experimental measurements are usually time-consuming and expensive. In the present research, novel methods are presented for the estim...

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

Computer code for controller partitioning with IFPC application: A user's manual

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Yarkhan, Asim

1994-01-01

A user's manual for the computer code for partitioning a centralized controller into decentralized subcontrollers with applicability to Integrated Flight/Propulsion Control (IFPC) is presented. Partitioning of a centralized controller into two subcontrollers is described and the algorithm on which the code is based is discussed. The algorithm uses parameter optimization of a cost function which is described. The major data structures and functions are described. Specific instructions are given. The user is led through an example of an IFCP application.

The contribution of the hydrogen bond acidity on the lipophilicity of drugs estimated from chromatographic measurements.

PubMed

Pallicer, Juan M; Pascual, Rosalia; Port, Adriana; Rosés, Martí; Ràfols, Clara; Bosch, Elisabeth

2013-02-14

The influence of the hydrogen bond acidity when the 1-octanol/water partition coefficient (log P(o/w)) of drugs is determined from chromatographic measurements was studied in this work. This influence was firstly evaluated by means of the comparison between the Abraham solvation parameter model when it is applied to express the 1-octanol/water partitioning and the chromatographic retention, expressed as the solute polarity p. Then, several hydrogen bond acidity descriptors were compared in order to determine properly the log P(o/w) of drugs. These descriptors were obtained from different software and comprise two-dimensional parameters such as the calculated Abraham hydrogen bond acidity A and three-dimensional descriptors like HDCA-2 from CODESSA program or WO1 and DRDODO descriptors calculated from Volsurf+software. The additional HOMO-LUMO polarizability descriptor should be added when the three-dimensional descriptors are used to complement the chromatographic retention. The models generated using these descriptors were compared studying the correlations between the determined log P(o/w) values and the reference ones. The comparison showed that there was no significant difference between the tested models and any of them was able to determine the log P(o/w) of drugs from a single chromatographic measurement and the correspondent molecular descriptors terms. However, the model that involved the calculated A descriptor was simpler and it is thus recommended for practical uses. Copyright © 2012 Elsevier B.V. All rights reserved.

Prediction of the sorption capacities and affinities of organic chemicals by XAD-7.

PubMed

Yang, Kun; Qi, Long; Wei, Wei; Wu, Wenhao; Lin, Daohui

2016-01-01

Macro-porous resins are widely used as adsorbents for the treatment of organic contaminants in wastewater and for the pre-concentration of organic solutes from water. However, the sorption mechanisms for organic contaminants on such adsorbents have not been systematically investigated so far. Therefore, in this study, the sorption capacities and affinities of 24 organic chemicals by XAD-7 were investigated and the experimentally obtained sorption isotherms were fitted to the Dubinin-Ashtakhov model. Linear positive correlations were observed between the sorption capacities and the solubilities (SW) of the chemicals in water or octanol and between the sorption affinities and the solvatochromic parameters of the chemicals, indicating that the sorption of various organic compounds by XAD-7 occurred by non-linear partitioning into XAD-7, rather than by adsorption on XAD-7 surfaces. Both specific interactions (i.e., hydrogen-bonding interactions) as well as nonspecific interactions were considered to be responsible for the non-linear partitioning. The correlation equations obtained in this study allow the prediction of non-linear partitioning using well-known chemical parameters, namely SW, octanol-water partition coefficients (KOW), and the hydrogen-bonding donor parameter (αm). The effect of pH on the sorption of ionizable organic compounds (IOCs) could also be predicted by combining the correlation equations with additional equations developed from the estimation of IOC dissociation rates. The prediction equations developed in this study and the proposed non-linear partition mechanism shed new light on the selective removal and pre-concentration of organic solutes from water and on the regeneration of exhausted XAD-7 using solvent extraction.

Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model.

PubMed

Padró, Juan M; Ponzinibbio, Agustín; Mesa, Leidy B Agudelo; Reta, Mario

2011-03-01

The partition coefficients, P(IL/w), for different probe molecules as well as for compounds of biological interest between the room-temperature ionic liquids (RTILs) 1-butyl-3-methylimidazolium hexafluorophosphate, [BMIM][PF(6)], 1-hexyl-3-methylimidazolium hexafluorophosphate, [HMIM][PF(6)], 1-octyl-3-methylimidazolium tetrafluoroborate, [OMIM][BF(4)] and water were accurately measured. [BMIM][PF(6)] and [OMIM][BF(4)] were synthesized by adapting a procedure from the literature to a simpler, single-vessel and faster methodology, with a much lesser consumption of organic solvent. We employed the solvation-parameter model to elucidate the general chemical interactions involved in RTIL/water partitioning. With this purpose, we have selected different solute descriptor parameters that measure polarity, polarizability, hydrogen-bond-donor and hydrogen-bond-acceptor interactions, and cavity formation for a set of specifically selected probe molecules (the training set). The obtained multiparametric equations were used to predict the partition coefficients for compounds not present in the training set (the test set), most being of biological interest. Partial solubility of the ionic liquid in water (and water into the ionic liquid) was taken into account to explain the obtained results. This fact has not been deeply considered up to date. Solute descriptors were obtained from the literature, when available, or else calculated through commercial software. An excellent agreement between calculated and experimental log P(IL/w) values was obtained, which demonstrated that the resulting multiparametric equations are robust and allow predicting partitioning for any organic molecule in the biphasic systems studied.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

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

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent-Water Partition Coefficients and Molecular Polarizability.

PubMed

Liang, Yuzhen; Xiong, Ruichang; Sandler, Stanley I; Di Toro, Dominic M

2017-09-05

Polyparameter Linear Free Energy Relationships (pp-LFERs), also called Linear Solvation Energy Relationships (LSERs), are used to predict many environmentally significant properties of chemicals. A method is presented for computing the necessary chemical parameters, the Abraham parameters (AP), used by many pp-LFERs. It employs quantum chemical calculations and uses only the chemical's molecular structure. The method computes the Abraham E parameter using density functional theory computed molecular polarizability and the Clausius-Mossotti equation relating the index refraction to the molecular polarizability, estimates the Abraham V as the COSMO calculated molecular volume, and computes the remaining AP S, A, and B jointly with a multiple linear regression using sixty-five solvent-water partition coefficients computed using the quantum mechanical COSMO-SAC solvation model. These solute parameters, referred to as Quantum Chemically estimated Abraham Parameters (QCAP), are further adjusted by fitting to experimentally based APs using QCAP parameters as the independent variables so that they are compatible with existing Abraham pp-LFERs. QCAP and adjusted QCAP for 1827 neutral chemicals are included. For 24 solvent-water systems including octanol-water, predicted log solvent-water partition coefficients using adjusted QCAP have the smallest root-mean-square errors (RMSEs, 0.314-0.602) compared to predictions made using APs estimated using the molecular fragment based method ABSOLV (0.45-0.716). For munition and munition-like compounds, adjusted QCAP has much lower RMSE (0.860) than does ABSOLV (4.45) which essentially fails for these compounds.

Partition of heavy metals in a tropical river system impacted by municipal waste.

PubMed

Duc, Trinh Anh; Loi, Vu Duc; Thao, Ta Thi

2013-02-01

A research program was established to identify the governing factors for the partition coefficient (K(D)) of heavy metals between suspended particulate and dissolved phases in the Day River system a tropical, highly alluvial aquatic system, in Vietnam. The targeted river system, draining an urbanized-industrialized catchment where discharged wastewater is mostly untreated, could be separated into the least impacted, pristine area, and the most impacted, polluted area. Organic matter degradation was shown to govern the variation of parameters like total organic carbon, biochemical oxygen demand, chemical oxygen demand, nutrients, conductivity, or redox potential. Heavy metals in both dissolved and particulate phases were enriched in severely polluted area because of wastewater inflow that contains concentrated metals and intensification of metal influx from sediment. Results show log K(D) in the order Mn < As < Zn < Hg < Ni < Cu < Cd < Co < Pb < Cr < Fe and As < Zn < Ni < Mn < Cr < Cu < Co < Fe in the polluted zone and the pristine zone, respectively. A decreasing tendency of partition coefficients of 11 heavy metals considered from the pristine to the impacted zones was observed. Three explanations for the difference are: (1) increase of solubility of most heavy metals in low redox potential, (2) competition for the binding sites with major and minor cations, and (3) complexation with dissolved organic matter concentrated in municipal waste impacted water. Apart from domestic waste impact, statistical analysis has contributed to identify the influence of climate condition and hydrological regime to the partition of heavy metals in the area.

Resource partitioning facilitates coexistence in sympatric cetaceans in the California Current.

PubMed

Fossette, Sabrina; Abrahms, Briana; Hazen, Elliott L; Bograd, Steven J; Zilliacus, Kelly M; Calambokidis, John; Burrows, Julia A; Goldbogen, Jeremy A; Harvey, James T; Marinovic, Baldo; Tershy, Bernie; Croll, Donald A

2017-11-01

Resource partitioning is an important process driving habitat use and foraging strategies in sympatric species that potentially compete. Differences in foraging behavior are hypothesized to contribute to species coexistence by facilitating resource partitioning, but little is known on the multiple mechanisms for partitioning that may occur simultaneously. Studies are further limited in the marine environment, where the spatial and temporal distribution of resources is highly dynamic and subsequently difficult to quantify. We investigated potential pathways by which foraging behavior may facilitate resource partitioning in two of the largest co-occurring and closely related species on Earth, blue ( Balaenoptera musculus ) and humpback ( Megaptera novaeangliae ) whales. We integrated multiple long-term datasets (line-transect surveys, whale-watching records, net sampling, stable isotope analysis, and remote-sensing of oceanographic parameters) to compare the diet, phenology, and distribution of the two species during their foraging periods in the highly productive waters of Monterey Bay, California, USA within the California Current Ecosystem. Our long-term study reveals that blue and humpback whales likely facilitate sympatry by partitioning their foraging along three axes: trophic, temporal, and spatial. Blue whales were specialists foraging on krill, predictably targeting a seasonal peak in krill abundance, were present in the bay for an average of 4.7 months, and were spatially restricted at the continental shelf break. In contrast, humpback whales were generalists apparently feeding on a mixed diet of krill and fishes depending on relative abundances, were present in the bay for a more extended period (average of 6.6 months), and had a broader spatial distribution at the shelf break and inshore. Ultimately, competition for common resources can lead to behavioral, morphological, and physiological character displacement between sympatric species. Understanding the mechanisms for species coexistence is both fundamental to maintaining biodiverse ecosystems, and provides insight into the evolutionary drivers of morphological differences in closely related species.

Dynamically heterogenous partitions and phylogenetic inference: an evaluation of analytical strategies with cytochrome b and ND6 gene sequences in cranes.

PubMed

Krajewski, C; Fain, M G; Buckley, L; King, D G

1999-11-01

ki ctes over whether molecular sequence data should be partitioned for phylogenetic analysis often confound two types of heterogeneity among partitions. We distinguish historical heterogeneity (i.e., different partitions have different evolutionary relationships) from dynamic heterogeneity (i.e., different partitions show different patterns of sequence evolution) and explore the impact of the latter on phylogenetic accuracy and precision with a two-gene, mitochondrial data set for cranes. The well-established phylogeny of cranes allows us to contrast tree-based estimates of relevant parameter values with estimates based on pairwise comparisons and to ascertain the effects of incorporating different amounts of process information into phylogenetic estimates. We show that codon positions in the cytochrome b and NADH dehydrogenase subunit 6 genes are dynamically heterogenous under both Poisson and invariable-sites + gamma-rates versions of the F84 model and that heterogeneity includes variation in base composition and transition bias as well as substitution rate. Estimates of transition-bias and relative-rate parameters from pairwise sequence comparisons were comparable to those obtained as tree-based maximum likelihood estimates. Neither rate-category nor mixed-model partitioning strategies resulted in a loss of phylogenetic precision relative to unpartitioned analyses. We suggest that weighted-average distances provide a computationally feasible alternative to direct maximum likelihood estimates of phylogeny for mixed-model analyses of large, dynamically heterogenous data sets. Copyright 1999 Academic Press.

The role of leaf height in plant competition for sunlight: analysis of a canopy partitioning model.

PubMed

Nevai, Andrew L; Vance, Richard R

2008-01-01

A global method of nullcline endpoint analysis is employed to determine the outcome of competition for sunlight between two hypothetical plant species with clonal growth form that differ solely in the height at which they place their leaves above the ground. This difference in vertical leaf placement, or canopy partitioning, produces species differences in sunlight energy capture and stem metabolic maintenance costs. The competitive interaction between these two species is analyzed by considering a special case of a canopy partitioning model (RR Vance and AL Nevai, J. Theor. Biol. 2007, 245:210-219; AL Nevai and RR Vance, J. Math. Biol. 2007, 55:105-145). Nullcline endpoint analysis is used to partition parameter space into regions within which either competitive exclusion or competitive coexistence occurs. The principal conclusion is that two clonal plant species which compete for sunlight and place their leaves at different heights above the ground but differ in no other way can, under suitable parameter values, experience stable coexistence even though they occupy an environment which varies neither over horizontal space nor through time.

A rapid and accurate method, ventilated chamber C-history method, of measuring the emission characteristic parameters of formaldehyde/VOCs in building materials.

PubMed

Huang, Shaodan; Xiong, Jianyin; Zhang, Yinping

2013-10-15

The indoor pollution caused by formaldehyde and volatile organic compounds (VOCs) emitted from building materials poses an adverse effect on people's health. It is necessary to understand and control the behaviors of the emission sources. Based on detailed mass transfer analysis on the emission process in a ventilated chamber, this paper proposes a novel method of measuring the three emission characteristic parameters, i.e., the initial emittable concentration, the diffusion coefficient and the partition coefficient. A linear correlation between the logarithm of dimensionless concentration and time is derived. The three parameters can then be calculated from the intercept and slope of the correlation. Compared with the closed chamber C-history method, the test is performed under ventilated condition thus some commonly-used measurement instruments (e.g., GC/MS, HPLC) can be applied. While compared with other methods, the present method can rapidly and accurately measure the three parameters, with experimental time less than 12h and R(2) ranging from 0.96 to 0.99 for the cases studied. Independent experiment was carried out to validate the developed method, and good agreement was observed between the simulations based on the determined parameters and experiments. The present method should prove useful for quick characterization of formaldehyde/VOC emissions from indoor materials. Copyright © 2013 Elsevier B.V. All rights reserved.

New approach to canonical partition functions computation in Nf=2 lattice QCD at finite baryon density

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D. L.; Goy, V. A.; Molochkov, A. V.; Nakamura, Atsushi; Nikolaev, A. A.; Zakharov, V. I.

2017-05-01

We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential i μq I . Then we restore the grand canonical partition function for imaginary chemical potential using the fitting procedure for the quark number density. Finally we compute the canonical partition functions using high precision numerical Fourier transformation. Additionally we compute the canonical partition functions using the known method of the hopping parameter expansion and compare results obtained by two methods in the deconfining as well as in the confining phases. The agreement between two methods indicates the validity of the new method. Our numerical results are obtained in two flavor lattice QCD with clover improved Wilson fermions.

Nonequilibrium partitioning during rapid solidification of SiAs alloys

NASA Astrophysics Data System (ADS)

Kittl, J. A.; Aziz, M. J.; Brunco, D. P.; Thompson, M. O.

1995-02-01

The velocity dependence of the partition coefficient was measured for rapid solidification of polycrystalline Si-4.5 at% As and Si-9 at% As alloys induced by pulsed laser melting. The results constitute the first test of partitioning models both for the high velocity regime and for non-dilute alloys. The continuous growth model (CGM) of Aziz and Kaplan fits the data well, but with an unusually low diffusive speed of 0.46 m/s. The data show negligible dependence of partitioning on concentration, also consistent with the CGM. The predictions of the Hillert-Sundman model are inconsistent with partitioning results. Using the aperiodic stepwise growth model (ASGM) of Goldman and Aziz, an average over crystallographic orientations with parameters from independent single-crystal experiments is shown to be reasonably consistent with these polycrystalline partitioning results. The results, combined with others, indicate that the CGM without solute drag and its extension to lateral ledge motion, the ASGM, are the only models that fit the data for both solute partioning and kinetic undercooling interface response functions. No current solute drag models can match both partitioning and undercooling measurements.

Assessing the effects of architectural variations on light partitioning within virtual wheat–pea mixtures

PubMed Central

Barillot, Romain; Escobar-Gutiérrez, Abraham J.; Fournier, Christian; Huynh, Pierre; Combes, Didier

2014-01-01

Background and Aims Predicting light partitioning in crop mixtures is a critical step in improving the productivity of such complex systems, and light interception has been shown to be closely linked to plant architecture. The aim of the present work was to analyse the relationships between plant architecture and light partitioning within wheat–pea (Triticum aestivum–Pisum sativum) mixtures. An existing model for wheat was utilized and a new model for pea morphogenesis was developed. Both models were then used to assess the effects of architectural variations in light partitioning. Methods First, a deterministic model (L-Pea) was developed in order to obtain dynamic reconstructions of pea architecture. The L-Pea model is based on L-systems formalism and consists of modules for ‘vegetative development’ and ‘organ extension’. A tripartite simulator was then built up from pea and wheat models interfaced with a radiative transfer model. Architectural parameters from both plant models, selected on the basis of their contribution to leaf area index (LAI), height and leaf geometry, were then modified in order to generate contrasting architectures of wheat and pea. Key results By scaling down the analysis to the organ level, it could be shown that the number of branches/tillers and length of internodes significantly determined the partitioning of light within mixtures. Temporal relationships between light partitioning and the LAI and height of the different species showed that light capture was mainly related to the architectural traits involved in plant LAI during the early stages of development, and in plant height during the onset of interspecific competition. Conclusions In silico experiments enabled the study of the intrinsic effects of architectural parameters on the partitioning of light in crop mixtures of wheat and pea. The findings show that plant architecture is an important criterion for the identification/breeding of plant ideotypes, particularly with respect to light partitioning. PMID:24907314

Influence of intensive fishing on the partitioning of mercury and methylmercury in three lakes of Northern Québec.

PubMed

Surette, Céline; Lucotte, Marc; Tremblay, A

2006-09-01

It has been demonstrated that intensive fishing, i.e., removing more than 25% of the fish biomass, can reduce mercury levels in predator fish in a lake. We test here the hypothesis that, by removing an important part of the fish biomass from a lake, a significant amount of methylmercury can be eliminated, therefore reducing the mercury available to the remaining biota, at least in the short term. A mass burden approach is used to evaluate the partitioning of total mercury and methylmercury in natural lake ecosystems. Three small natural lakes from the James Bay territory, in northern Québec, Canada, were selected for intensive fishing. Mercury (Hg) and methylmercury (MeHg) concentrations were evaluated for sediments, water column (dissolved fraction and suspended particulate matter), plankton, aquatic invertebrates, and fish. Biomasses were determined for fish, plankton, and aquatic invertebrates. Two case scenarios are presented using different mercury contributions from the sediment component (1 cm depth, and no sediment). Our results for the scenario including the sediment contribution show that lake sediments represent over 98% of the total mercury while the biotic components represent less than 0.1% of the same burden. For methylmercury, fish account for up to 5% of the burden, while sediments make up 84.6% to 93.1%. If we put aside the sediment contribution, the methylmercury in fish partitioning can represent up to 48%. As for invertebrates, they can account for up to 48% of the total MeHg burden. We do not observe any change in the partitionings or the quantities of Hg and MeHg before and after fishing in either of the two case scenarios even when we do not take into account dynamics of the ecosystems. This will be all the more the case when the dynamics of the system are included in the analyses. Therefore, biological parameters such as growth rates or fish diet must be considered.

Two-compartment passive frequency domain cochlea model allowing independent fluid coupling to the tectorial and basilar membranes

PubMed Central

Cormack, John; Liu, Yanju; Nam, Jong-Hoon; Gracewski, Sheryl M.

2015-01-01

The cochlea is a spiral-shaped, liquid-filled organ in the inner ear that converts sound with high frequency selectivity over a wide pressure range to neurological signals that are eventually interpreted by the brain. The cochlear partition, consisting of the organ of Corti supported below by the basilar membrane and attached above to the tectorial membrane, plays a major role in the frequency analysis. In early fluid-structure interaction models of the cochlea, the mechanics of the cochlear partition were approximated by a series of single-degree-of-freedom systems representing the distributed stiffness and mass of the basilar membrane. Recent experiments suggest that the mechanical properties of the tectorial membrane may also be important for the cochlea frequency response and that separate waves may propagate along the basilar and tectorial membranes. Therefore, a two-dimensional two-compartment finite difference model of the cochlea was developed to investigate the independent coupling of the basilar and tectorial membranes to the surrounding liquid. Responses are presented for models using two- or three-degree-of-freedom stiffness, damping, and mass parameters derived from a physiologically based finite element model of the cochlear partition. Effects of changes in membrane and organ of Corti stiffnesses on the individual membrane responses are investigated. PMID:25786927

Parametric symplectic partitioned Runge-Kutta methods with energy-preserving properties for Hamiltonian systems

NASA Astrophysics Data System (ADS)

Wang, Dongling; Xiao, Aiguo; Li, Xueyang

2013-02-01

Based on W-transformation, some parametric symplectic partitioned Runge-Kutta (PRK) methods depending on a real parameter α are developed. For α=0, the corresponding methods become the usual PRK methods, including Radau IA-IA¯ and Lobatto IIIA-IIIB methods as examples. For any α≠0, the corresponding methods are symplectic and there exists a value α∗ such that energy is preserved in the numerical solution at each step. The existence of the parameter and the order of the numerical methods are discussed. Some numerical examples are presented to illustrate these results.

Bioaccumulation of polycyclic aromatic compounds: 2. Modeling bioaccumulation in marine organisms chronically exposed to dispersed oil.

PubMed

Baussant, T; Sanni, S; Skadsheim, A; Jonsson, G; Børseth, J F; Gaudebert, B

2001-06-01

Within the frame of a large environmental study, we report on a research program that investigated the potential for bioaccumulation and subsequent effect responses in several marine organisms exposed to chronic levels of dispersed crude oil. Body burden can be estimated from kinetic parameters (rate constants for uptake and elimination), and appropriate body burden-effect relationships may improve assessments of environmental risks or the potential for such outcomes following chronic discharges at sea. We conducted a series of experiments in a flow-through system to describe the bioaccumulation kinetics of polycyclic aromatic hydrocarbons (PAH) at low concentrations of dispersed crude oils. Mussels (Mytilus edulis) and juvenile turbot (Scophthalmus maximus) were exposed for periods ranging from 8 to 21 d. Postexposure, the organisms were kept for a period of 9 to 10 d in running seawater to study elimination processes. Rate constants of uptake (k1) and elimination (k2) of the PAHs during and following exposure were calculated using a first-order kinetic model that assumed a decrease of the substances in the environment over time. The estimated bioconcentration factor was calculated from the ratio of k1/k2. The kinetic parameters of two-, three-, and four-ring PAHs in mussel and fish are compared with estimates based on hydrophobicity alone, expressed by the octanol-water partition coefficient, Kow (partitioning theory). A combination of reduced bioavailability of PAHs from oil droplets and degradation processes of PAHs in body tissues seems to explain discrepancies between kinetic rates based on Kow and actual kinetic rates measured in fish. Mussels showed a pattern more in compliance with the partitioning theory.

Three-Dimensional High-Order Spectral Volume Method for Solving Maxwell's Equations on Unstructured Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel; Wang, Z. J.

2004-01-01

A three-dimensional, high-order, conservative, and efficient discontinuous spectral volume (SV) method for the solutions of Maxwell's equations on unstructured grids is presented. The concept of discontinuous 2nd high-order loca1 representations to achieve conservation and high accuracy is utilized in a manner similar to the Discontinuous Galerkin (DG) method, but instead of using a Galerkin finite-element formulation, the SV method is based on a finite-volume approach to attain a simpler formulation. Conventional unstructured finite-volume methods require data reconstruction based on the least-squares formulation using neighboring cell data. Since each unknown employs a different stencil, one must repeat the least-squares inversion for every cell at each time step, or to store the inversion coefficients. In a high-order, three-dimensional computation, the former would involve impractically large CPU time, while for the latter the memory requirement becomes prohibitive. In the SV method, one starts with a relatively coarse grid of triangles or tetrahedra, called spectral volumes (SVs), and partition each SV into a number of structured subcells, called control volumes (CVs), that support a polynomial expansion of a desired degree of precision. The unknowns are cell averages over CVs. If all the SVs are partitioned in a geometrically similar manner, the reconstruction becomes universal as a weighted sum of unknowns, and only a few universal coefficients need to be stored for the surface integrals over CV faces. Since the solution is discontinuous across the SV boundaries, a Riemann solver is thus necessary to maintain conservation. In the paper, multi-parameter and symmetric SV partitions, up to quartic for triangle and cubic for tetrahedron, are first presented. The corresponding weight coefficients for CV face integrals in terms of CV cell averages for each partition are analytically determined. These discretization formulas are then applied to the integral form of the Maxwell equations. All numerical procedures for outer boundary, material interface, zonal interface, and interior SV face are unified with a single characteristic formulation. The load balancing in a massive parallel computing environment is therefore easier to achieve. A parameter is introduced in the Riemann solver to control the strength of the smoothing term. Important aspects of the data structure and its effects to communication and the optimum use of cache memory are discussed. Results will be presented for plane TE and TM waves incident on a perfectly conducting cylinder for up to fifth order of accuracy, and a plane wave incident on a perfectly conducting sphere for up to fourth order of accuracy. Comparisons are made with exact solutions for these cases.

Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients

NASA Astrophysics Data System (ADS)

Anderson, Richard L.; Bray, David J.; Ferrante, Andrea S.; Noro, Massimo G.; Stott, Ian P.; Warren, Patrick B.

2017-09-01

We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data. We demonstrate the feasibility of computing the required partition coefficients in DPD using brute-force simulation, within an adaptive semi-automatic staged optimization scheme. We test the methodology by fitting to experimental partition coefficient data for twenty one small molecules in five classes comprising alcohols and poly-alcohols, amines, ethers and simple aromatics, and alkanes (i.e., hexane). Finally, we illustrate the transferability of a subset of the determined parameters by calculating the critical micelle concentrations and mean aggregation numbers of selected alkyl ethoxylate surfactants, in good agreement with reported experimental values.

Investigation of migrant-polymer interaction in pharmaceutical packaging material using the linear interaction energy algorithm.

PubMed

Feenstra, Peter; Brunsteiner, Michael; Khinast, Johannes

2014-10-01

The interaction between drug products and polymeric packaging materials is an important topic in the pharmaceutical industry and often associated with high costs because of the required elaborative interaction studies. Therefore, a theoretical prediction of such interactions would be beneficial. Often, material parameters such as the octanol water partition coefficient are used to predict the partitioning of migrant molecules between a solvent and a polymeric packaging material. Here, we present the investigation of the partitioning of various migrant molecules between polymers and solvents using molecular dynamics simulations for the calculation of interaction energies. Our results show that the use of a model for the interaction between the migrant and the polymer at atomistic detail can yield significantly better results when predicting the polymer solvent partitioning than a model based on the octanol water partition coefficient. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Compact and multiple plasmonic nanofilter based on ultra-broad stopband in partitioned semicircle or semiring stub waveguide

NASA Astrophysics Data System (ADS)

Zheng, Mingfei; Li, Hongjian; Chen, Zhiquan; He, Zhihui; Xu, Hui; Zhao, Mingzhuo

2017-11-01

We propose a compact plasmonic nanofilter in partitioned semicircle or semiring stub waveguide, and investigate the transmission characteristics of the two novel systems by using the finite-difference time-domain method. An ultra-broad stopband phenomenon is generated by partitioning a single stub into a double stub with a rectangular metal partition, which is caused by the destructive interference superposition of the reflected and transmitted waves from each stub. A tunable stopband is realized in the multiple plasmonic nanofilter by adjusting the width of the partition and the (outer) radius and inner radius of the stub, whose starting wavelength, ending wavelength, center wavelength, bandwidth and total tunable bandwidth are discussed, and specific filtering waveband and optimum structural parameter are obtained. The proposed structures realize asymmetrical stub and achieve ultra-broad stopband, and have potential applications in band-stop nanofilters and high-density plasmonic integrated optical circuits.

Development of a floating photobioreactor with internal partitions for efficient utilization of ocean wave into improved mass transfer and algal culture mixing.

PubMed

Kim, Z-Hun; Park, Hanwool; Hong, Seong-Joo; Lim, Sang-Min; Lee, Choul-Gyun

2016-05-01

Culturing microalgae in the ocean has potentials that may reduce the production cost and provide an option for an economic biofuel production from microalgae. The ocean holds great potentials for mass microalgal cultivation with its high specific heat, mixing energy from waves, and large cultivable area. Suitable photobioreactors (PBRs) that are capable of integrating marine energy into the culture systems need to be developed for the successful ocean cultivation. In this study, prototype floating PBRs were designed and constructed using transparent low-density polyethylene film for microalgal culture in the ocean. To improve the mixing efficiency, various types of internal partitions were introduced within PBRs. Three different types of internal partitions were evaluated for their effects on the mixing efficiency in terms of mass transfer (k(L)a) and mixing time in the PBRs. The partition type with the best mixing efficiency was selected, and the number of partitions was varied from one to three for investigation of its effect on mixing efficiency. When the number of partitions is increased, mass transfer increased in proportion to the number of partitions. However, mixing time was not directly related to the number of partitions. When a green microalga, Tetraselmis sp. was cultivated using PBRs with the selected partition under semi-continuous mode in the ocean, biomass and fatty acid productivities in the PBRs were increased by up to 50 % and 44% at high initial cell density, respectively, compared to non-partitioned ones. The results of internally partitioned PBRs demonstrated potentials for culturing microalgae by efficiently utilizing ocean wave energy into culture mixing in the ocean.

Determination of partition and diffusion coefficient of formaldehyde in selected building materials and impact of relative humidity

EPA Science Inventory

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50% and 70% RH). A dynamic dual-chamber test meth...

Determination of partition and diffusion coefficients of formaldehyde in selected building materials and impact of relative humidity (journal)

EPA Science Inventory

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50% and 70% RH). A dynamic dual-chamber test meth...

A new methodology involving stable isotope tracer to compare short- and long- term selenium mobility in soils

NASA Astrophysics Data System (ADS)

Tolu, Julie; Thiry, Yves; Potin-gautier, Martine; Le hécho, Isabelle; Bueno, Maïté

2013-04-01

Selenium is an element of environmental concern given its dual beneficial and toxic character to animal and human health. Its radioactive isotope 79Se, a fission product of 235U, is considered critical in safety assessment of nuclear waste repositories in case of leakage and hypothetical soil contamination. Therefore, Se species transformations and interactions with soil components have to be clearly understood to predict its dispersion in the biosphere (e.g., accumulation in soils, migration to waters, transfer to living organisms). While natural Se interactions with soils run over centuries to millennia time scales, transformations and partitioning are generally studied with short-term experiments (often inferior to 1 month) after Se addition. The influence of slower, long-term processes involved in Se speciation and mobility in soils is thus not properly accounted for. We tested if using ambient Se would be relevant for long-term risk assessment while added Se would be more representative of short-term contamination impact. For that purpose, we developed a new methodology to trace the differential reactivity of ambient and spiked Se at trace level (µg kg-1) in soils. It combined the use of a stable isotopically enriched tracer with our previous published analytical method based on specific extractions and HPLC-ICP-MS to determine trace Se species partition in different soil phases. Given that soil extracts contains very high concentrations of various elements interfering Se (e.g., Fe, Cl, Br), the ICP-MS parameters and mathematical corrections were optimized to cope with such interferences. Following optimization, three correct and accurate (<2%) isotope ratios were obtained with 77Se, 78Se, 80Se and 82Se. The optimized method was then applied to an arable and a forest soil submitted to an aging process (drying/wetting cycles) during three months, to which 77Se(IV) was previously added. The results showed that ambient Se was at steady state in terms of water leachability, partition between soil solid phases (exchangeable Se and Se associated to organic matter) and speciation. At the opposite, the retention strength, solid phase partition and speciation of 77Se(IV) were modified during the experiment time-course and presented different kinetics. 77Se(IV) behavior tended to be similar to the one of ambient Se but still remained less strongly retained and chemically transformed at three months. We concluded that kinetically limited processes are involved in Se retention and transformation in soils and that commonly used short-term experiments (<1 month) do not consider them properly. Otherwise, it seems more judicious to study ambient Se to infer the processes and parameters used in long-term risk assessment modeling. Since three correct and accurate Se isotope ratios were obtained, this new methodology can be further used to simultaneous monitor the reactivity of three different Se forms (e.g., added Se(IV), Se(VI) or Se(0), ambient Se), that will be useful for both soil Se contamination and supplementation contexts.

An Analytical Solution for the Impact of Vegetation Changes on Hydrological Partitioning Within the Budyko Framework

NASA Astrophysics Data System (ADS)

Zhang, Shulei; Yang, Yuting; McVicar, Tim R.; Yang, Dawen

2018-01-01

Vegetation change is a critical factor that profoundly affects the terrestrial water cycle. Here we derive an analytical solution for the impact of vegetation changes on hydrological partitioning within the Budyko framework. This is achieved by deriving an analytical expression between leaf area index (LAI) change and the Budyko land surface parameter (n) change, through the combination of a steady state ecohydrological model with an analytical carbon cost-benefit model for plant rooting depth. Using China where vegetation coverage has experienced dramatic changes over the past two decades as a study case, we quantify the impact of LAI changes on the hydrological partitioning during 1982-2010 and predict the future influence of these changes for the 21st century using climate model projections. Results show that LAI change exhibits an increasing importance on altering hydrological partitioning as climate becomes drier. In semiarid and arid China, increased LAI has led to substantial streamflow reductions over the past three decades (on average -8.5% in 1990s and -11.7% in 2000s compared to the 1980s baseline), and this decreasing trend in streamflow is projected to continue toward the end of this century due to predicted LAI increases. Our result calls for caution regarding the large-scale revegetation activities currently being implemented in arid and semiarid China, which may result in serious future water scarcity issues here. The analytical model developed here is physically based and suitable for simultaneously assessing both vegetation changes and climate change induced changes to streamflow globally.

Thermodynamics of phenanthrene partition into solid organic matter from water.

PubMed

Chen, Bao-liang; Zhu, Li-zhong; Tao, Shu

2005-01-01

The thermodynamic behavior of organic contaminants in soils is essential to develop remediation technologies and assess risk from alternative technologies. Thermodynamics of phenanthrene partition into four solids(three soils and a bentonite) from water were investigated. The thermodynamics parameters (deltaH, deltaG degrees, deltaS degrees) were calculated according to experimental data. The total sorption heats of phenanthrene to solids from water ranged from -7.93 to -17.1 kJ/mol, which were less exothermic than the condensation heat of phenanthrene-solid (i.e., -18.6 kJ/mol). The partition heats of phenanthrene dissolved into solid organic matter ranged from 23.1 to 32.2 kJ/mol, which were less endothermic than the aqueous dissolved heat of phenanthrene (i.e., 40.2 kJ/mol), and were more endothermic than the fusion heat of phenanthrene-solid (i.e., 18.6 kJ/mol). The standard free energy changes, deltaG degrees, are all negative which suggested that phenanthrene sorption into solid was a spontaneous process. The positive values of standard entropy changes, deltaS degrees, show a gain in entropy for the transfer of phenanthrene at the stated standard state. Due to solubility-enhancement of phenanthrene, the partition coefficients normalized by organic carbon contents decrease with increasing system temperature (i.e., ln Koc = -0.284 ln S + 9.82 (n = 4, r2 = 0.992)). The solubility of phenanthrene in solid organic matter increased with increasing temperatures. Transports of phenanthrene in different latitude locations and seasons would be predicted according to its sorption thermodynamics behavior.

Localization in abelian Chern-Simons theory

NASA Astrophysics Data System (ADS)

McLellan, B. D. K.

2013-02-01

Chern-Simons theory on a closed contact three-manifold is studied when the Lie group for gauge transformations is compact, connected, and abelian. The abelian Chern-Simons partition function is derived using the Faddeev-Popov gauge fixing method. The partition function is then formally computed using the technique of non-abelian localization. This study leads to a natural identification of the abelian Reidemeister-Ray-Singer torsion as a specific multiple of the natural unit symplectic volume form on the moduli space of flat abelian connections for the class of Sasakian three-manifolds. The torsion part of the abelian Chern-Simons partition function is computed explicitly in terms of Seifert data for a given Sasakian three-manifold.

Models for liquid-liquid partition in the system dimethyl sulfoxide-organic solvent and their use for estimating descriptors for organic compounds.

PubMed

Karunasekara, Thushara; Poole, Colin F

2011-07-15

Partition coefficients for varied compounds were determined for the organic solvent-dimethyl sulfoxide biphasic partition system where the organic solvent is n-heptane or isopentyl ether. These partition coefficient databases are analyzed using the solvation parameter model facilitating a quantitative comparison of the dimethyl sulfoxide-based partition systems with other totally organic partition systems. Dimethyl sulfoxide is a moderately cohesive solvent, reasonably dipolar/polarizable and strongly hydrogen-bond basic. Although generally considered to be non-hydrogen-bond acidic, analysis of the partition coefficient database strongly supports reclassification as a weak hydrogen-bond acid in agreement with recent literature. The system constants for the n-heptane-dimethyl sulfoxide biphasic system provide an explanation of the mechanism for the selective isolation of polycyclic aromatic compounds from mixtures containing low-polarity hydrocarbons based on the capability of the polar interactions (dipolarity/polarizability and hydrogen-bonding) to overcome the opposing cohesive forces in dimethyl sulfoxide that are absent for the interactions with hydrocarbons of low polarity. In addition, dimethyl sulfoxide-organic solvent systems afford a complementary approach to other totally organic biphasic partition systems for descriptor measurements of compounds virtually insoluble in water. Copyright © 2011 Elsevier B.V. All rights reserved.

Migration of antioxidants from polylactic acid films, a parameter estimation approach: Part I - A model including convective mass transfer coefficient.

PubMed

Samsudin, Hayati; Auras, Rafael; Burgess, Gary; Dolan, Kirk; Soto-Valdez, Herlinda

2018-03-01

A two-step solution based on the boundary conditions of Crank's equations for mass transfer in a film was developed. Three driving factors, the diffusion (D), partition (K p,f ) and convective mass transfer coefficients (h), govern the sorption and/or desorption kinetics of migrants from polymer films. These three parameters were simultaneously estimated. They provide in-depth insight into the physics of a migration process. The first step was used to find the combination of D, K p,f and h that minimized the sums of squared errors (SSE) between the predicted and actual results. In step 2, an ordinary least square (OLS) estimation was performed by using the proposed analytical solution containing D, K p,f and h. Three selected migration studies of PLA/antioxidant-based films were used to demonstrate the use of this two-step solution. Additional parameter estimation approaches such as sequential and bootstrap were also performed to acquire a better knowledge about the kinetics of migration. The proposed model successfully provided the initial guesses for D, K p,f and h. The h value was determined without performing a specific experiment for it. By determining h together with D, under or overestimation issues pertaining to a migration process can be avoided since these two parameters are correlated. Copyright © 2017 Elsevier Ltd. All rights reserved.

Identifying parameter regions for multistationarity

PubMed Central

Conradi, Carsten; Mincheva, Maya; Wiuf, Carsten

2017-01-01

Mathematical modelling has become an established tool for studying the dynamics of biological systems. Current applications range from building models that reproduce quantitative data to identifying systems with predefined qualitative features, such as switching behaviour, bistability or oscillations. Mathematically, the latter question amounts to identifying parameter values associated with a given qualitative feature. We introduce a procedure to partition the parameter space of a parameterized system of ordinary differential equations into regions for which the system has a unique or multiple equilibria. The procedure is based on the computation of the Brouwer degree, and it creates a multivariate polynomial with parameter depending coefficients. The signs of the coefficients determine parameter regions with and without multistationarity. A particular strength of the procedure is the avoidance of numerical analysis and parameter sampling. The procedure consists of a number of steps. Each of these steps might be addressed algorithmically using various computer programs and available software, or manually. We demonstrate our procedure on several models of gene transcription and cell signalling, and show that in many cases we obtain a complete partitioning of the parameter space with respect to multistationarity. PMID:28972969

Evaluating the influence of plant-specific physiological parameterizations on the partitioning of land surface energy fluxes

NASA Astrophysics Data System (ADS)

Sulis, Mauro; Langensiepen, Matthias; Shrestha, Prabhakar; Schickling, Anke; Simmer, Clemens; Kollet, Stefan

2015-04-01

Vegetation has a significant influence on the partitioning of radiative forcing, the spatial and temporal variability of soil water and soil temperature. Therefore plant physiological properties play a key role in mediating and amplifying interactions and feedback mechanisms in the soil-vegetation-atmosphere continuum. Because of the direct impact on latent heat fluxes, these properties may also influence weather generating processes, such as the evolution of the atmospheric boundary layer (ABL). In land surface models, plant physiological properties are usually obtained from literature synthesis by unifying several plant/crop species in predefined vegetation classes. In this work, crop-specific physiological characteristics, retrieved from detailed field measurements, are included in the bio-physical parameterization of the Community Land Model (CLM), which is a component of the Terrestrial Systems Modeling Platform (TerrSysMP). The measured set of parameters for two typical European mid-latitudinal crops (sugar beet and winter wheat) is validated using eddy covariance measurements (sensible heat and latent heat) over multiple years from three measurement sites located in the North Rhine-Westphalia region, Germany. We found clear improvements of CLM simulations, when using the crop-specific physiological characteristics of the plants instead of the generic crop type when compared to the measurements. In particular, the increase of latent heat fluxes in conjunction with decreased sensible heat fluxes as simulated by the two new crop-specific parameter sets leads to an improved quantification of the diurnal energy partitioning. These findings are cross-validated using estimates of gross primary production extracted from net ecosystem exchange measurements. This independent analysis reveals that the better agreement between observed and simulated latent heat using the plant-specific physiological properties largely stems from an improved simulation of the photosynthesis process owing to a better estimation of the Rubisco enzyme kinematics. Finally, to evaluate the effects of the crop-specific parameterizations on the ABL dynamics, we perform a series of semi-idealized land-atmosphere coupled simulations by hypothesizing three cropland configurations. These numerical experiments reveal different heat and moisture budgets of the ABL that clearly impact the evolution of the boundary layer when using the crop-specific physiological properties.

Interactions among resource partitioning, sampling effect, and facilitation on the biodiversity effect: a modeling approach.

PubMed

Flombaum, Pedro; Sala, Osvaldo E; Rastetter, Edward B

2014-02-01

Resource partitioning, facilitation, and sampling effect are the three mechanisms behind the biodiversity effect, which is depicted usually as the effect of plant-species richness on aboveground net primary production. These mechanisms operate simultaneously but their relative importance and interactions are difficult to unravel experimentally. Thus, niche differentiation and facilitation have been lumped together and separated from the sampling effect. Here, we propose three hypotheses about interactions among the three mechanisms and test them using a simulation model. The model simulated water movement through soil and vegetation, and net primary production mimicking the Patagonian steppe. Using the model, we created grass and shrub monocultures and mixtures, controlled root overlap and grass water-use efficiency (WUE) to simulate gradients of biodiversity, resource partitioning and facilitation. The presence of shrubs facilitated grass growth by increasing its WUE and in turn increased the sampling effect, whereas root overlap (resource partitioning) had, on average, no effect on sampling effect. Interestingly, resource partitioning and facilitation interacted so the effect of facilitation on sampling effect decreased as resource partitioning increased. Sampling effect was enhanced by the difference between the two functional groups in their efficiency in using resources. Morphological and physiological differences make one group outperform the other; once these differences were established further differences did not enhance the sampling effect. In addition, grass WUE and root overlap positively influence the biodiversity effect but showed no interactions.

Application of a Model for Quenching and Partitioning in Hot Stamping of High-Strength Steel

NASA Astrophysics Data System (ADS)

Zhu, Bin; Liu, Zhuang; Wang, Yanan; Rolfe, Bernard; Wang, Liang; Zhang, Yisheng

2018-04-01

Application of quenching and partitioning process in hot stamping has proven to be an effective method to improve the plasticity of advanced high-strength steels (AHSSs). In this study, the hot stamping and partitioning process of advanced high-strength steel 30CrMnSi2Nb is investigated with a hot stamping mold. Given the specific partitioning time and temperature, the influence of quenching temperature on the volume fraction of microstructure evolution and mechanical properties of the above steel are studied in detail. In addition, a model for quenching and partitioning process is applied to predict the carbon diffusion and interface migration during partitioning, which determines the retained austenite volume fraction and final properties of the part. The predicted trends of the retained austenite volume fraction agree with the experimental results. In both cases, the volume fraction of retained austenite increases first and then decreases with the increasing quenching temperature. The optimal quenching temperature is approximately 290 °C for 30CrMnSi2Nb with the partition conditions of 425 °C and 20 seconds. It is suggested that the model can be used to help determine the process parameters to obtain retained austenite as much as possible.

Multilevel Green's function interpolation method for scattering from composite metallic and dielectric objects.

PubMed

Shi, Yan; Wang, Hao Gang; Li, Long; Chan, Chi Hou

2008-10-01

A multilevel Green's function interpolation method based on two kinds of multilevel partitioning schemes--the quasi-2D and the hybrid partitioning scheme--is proposed for analyzing electromagnetic scattering from objects comprising both conducting and dielectric parts. The problem is formulated using the surface integral equation for homogeneous dielectric and conducting bodies. A quasi-2D multilevel partitioning scheme is devised to improve the efficiency of the Green's function interpolation. In contrast to previous multilevel partitioning schemes, noncubic groups are introduced to discretize the whole EM structure in this quasi-2D multilevel partitioning scheme. Based on the detailed analysis of the dimension of the group in this partitioning scheme, a hybrid quasi-2D/3D multilevel partitioning scheme is proposed to effectively handle objects with fine local structures. Selection criteria for some key parameters relating to the interpolation technique are given. The proposed algorithm is ideal for the solution of problems involving objects such as missiles, microstrip antenna arrays, photonic bandgap structures, etc. Numerical examples are presented to show that CPU time is between O(N) and O(N log N) while the computer memory requirement is O(N).

Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between octanol and air.

PubMed

Raevsky, O A; Grigor'ev, V J; Raevskaja, O E; Schaper, K-J

2006-06-01

QSPR analyses of a data set containing experimental partition coefficients in the three systems octanol-water, water-gas, and octanol-gas for 98 chemicals have shown that it is possible to calculate any partition coefficient in the system 'gas phase/octanol/water' by three different approaches: (1) from experimental partition coefficients obtained in the corresponding two other subsystems. However, in many cases these data may not be available. Therefore, a solution may be approached (2), a traditional QSPR analysis based on e.g. HYBOT descriptors (hydrogen bond acceptor and donor factors, SigmaCa and SigmaCd, together with polarisability alpha, a steric bulk effect descriptor) and supplemented with substructural indicator variables. (3) A very promising approach which is a combination of the similarity concept and QSPR based on HYBOT descriptors. In this approach observed partition coefficients of structurally nearest neighbours of a compound-of-interest are used. In addition, contributions arising from differences in alpha, SigmaCa, and SigmaCd values between the compound-of-interest and its nearest neighbour(s), respectively, are considered. In this investigation highly significant relationships were obtained by approaches (1) and (3) for the octanol/gas phase partition coefficient (log Log).

An iterative network partition algorithm for accurate identification of dense network modules

PubMed Central

Sun, Siqi; Dong, Xinran; Fu, Yao; Tian, Weidong

2012-01-01

A key step in network analysis is to partition a complex network into dense modules. Currently, modularity is one of the most popular benefit functions used to partition network modules. However, recent studies suggested that it has an inherent limitation in detecting dense network modules. In this study, we observed that despite the limitation, modularity has the advantage of preserving the primary network structure of the undetected modules. Thus, we have developed a simple iterative Network Partition (iNP) algorithm to partition a network. The iNP algorithm provides a general framework in which any modularity-based algorithm can be implemented in the network partition step. Here, we tested iNP with three modularity-based algorithms: multi-step greedy (MSG), spectral clustering and Qcut. Compared with the original three methods, iNP achieved a significant improvement in the quality of network partition in a benchmark study with simulated networks, identified more modules with significantly better enrichment of functionally related genes in both yeast protein complex network and breast cancer gene co-expression network, and discovered more cancer-specific modules in the cancer gene co-expression network. As such, iNP should have a broad application as a general method to assist in the analysis of biological networks. PMID:22121225

Study of the statistical physics bases on superstatistics from the β-fluctuated to the T-fluctuated form

NASA Astrophysics Data System (ADS)

Sargolzaeipor, S.; Hassanabadi, H.; Chung, W. S.

2018-04-01

In this paper, we study the T -fluctuated form of superstatistics. In this form, some thermodynamic quantities such as the Helmholtz energy, the entropy and the internal energy, are expressed in terms of the T -fluctuated form for a canonical ensemble. In addition, the partition functions in the formalism for 2-level and 3-level distributions are derived. Then we make use of the T -fluctuated superstatistics for a quantum harmonic oscillator problem and the thermal properties of the system for three statistics of the Bose-Einstein, Maxwell-Boltzmann and Fermi-Dirac statistics are calculated. The effect of the deformation parameter on these properties is examined. All the results recover the well-known results by removing the deformation parameter.

Generalized clustering conditions of Jack polynomials at negative Jack parameter {alpha}

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

Bernevig, B. Andrei; Department of Physics, Princeton University, Princeton, New Jersey 08544; Haldane, F. D. M.

We present several conjectures on the behavior and clustering properties of Jack polynomials at a negative parameter {alpha}=-(k+1/r-1), with partitions that violate the (k,r,N)- admissibility rule of [Feigin et al. [Int. Math. Res. Notices 23, 1223 (2002)]. We find that the ''highest weight'' Jack polynomials of specific partitions represent the minimum degree polynomials in N variables that vanish when s distinct clusters of k+1 particles are formed, where s and k are positive integers. Explicit counting formulas are conjectured. The generalized clustering conditions are useful in a forthcoming description of fractional quantum Hall quasiparticles.

Manual hierarchical clustering of regional geochemical data using a Bayesian finite mixture model

USGS Publications Warehouse

Ellefsen, Karl J.; Smith, David

2016-01-01

Interpretation of regional scale, multivariate geochemical data is aided by a statistical technique called “clustering.” We investigate a particular clustering procedure by applying it to geochemical data collected in the State of Colorado, United States of America. The clustering procedure partitions the field samples for the entire survey area into two clusters. The field samples in each cluster are partitioned again to create two subclusters, and so on. This manual procedure generates a hierarchy of clusters, and the different levels of the hierarchy show geochemical and geological processes occurring at different spatial scales. Although there are many different clustering methods, we use Bayesian finite mixture modeling with two probability distributions, which yields two clusters. The model parameters are estimated with Hamiltonian Monte Carlo sampling of the posterior probability density function, which usually has multiple modes. Each mode has its own set of model parameters; each set is checked to ensure that it is consistent both with the data and with independent geologic knowledge. The set of model parameters that is most consistent with the independent geologic knowledge is selected for detailed interpretation and partitioning of the field samples.

Influence of indoor environmental factors on mass transfer parameters and concentrations of semi-volatile organic compounds.

PubMed

Wei, Wenjuan; Mandin, Corinne; Ramalho, Olivier

2018-03-01

Semi-volatile organic compounds (SVOCs) in indoor environments can partition among the gas phase, airborne particles, settled dust, and available surfaces. The mass transfer parameters of SVOCs, such as the mass transfer coefficient and the partition coefficient, are influenced by indoor environmental factors. Subsequently, indoor SVOC concentrations and thus occupant exposure can vary depending on environmental factors. In this review, the influence of six environmental factors, i.e., indoor temperature, humidity, ventilation, airborne particle concentration, source loading factor, and reactive chemistry, on the mass transfer parameters and indoor concentrations of SVOCs was analyzed and tentatively quantified. The results show that all mass transfer parameters vary depending on environmental factors. These variations are mostly characterized by empirical equations, particularly for humidity. Theoretical calculations of these parameters based on mass transfer mechanisms are available only for the emission of SVOCs from source surfaces when airborne particles are not present. All mass transfer parameters depend on the temperature. Humidity influences the partition of SVOCs among different phases and is associated with phthalate hydrolysis. Ventilation has a combined effect with the airborne particle concentration on SVOC emission and their mass transfer among different phases. Indoor chemical reactions can produce or eliminate SVOCs slowly. To better model the dynamic SVOC concentration indoors, the present review suggests studying the combined effect of environmental factors in real indoor environments. Moreover, interactions between indoor environmental factors and human activities and their influence on SVOC mass transfer processes should be considered. Copyright © 2017 Elsevier Ltd. All rights reserved.

Chromatographic and spectroscopic methods for the determination of solvent properties of room temperature ionic liquids.

PubMed

Poole, Colin F

2004-05-28

Room temperature ionic liquids are novel solvents with favorable environmental and technical features. Synthetic routes to over 200 room temperature ionic liquids are known but for most ionic liquids physicochemical data are generally lacking or incomplete. Chromatographic and spectroscopic methods afford suitable tools for the study of solvation properties under conditions that approximate infinite dilution. Gas-liquid chromatography is suitable for the determination of gas-liquid partition coefficients and activity coefficients as well as thermodynamic constants derived from either of these parameters and their variation with temperature. The solvation parameter model can be used to define the contribution from individual intermolecular interactions to the gas-liquid partition coefficient. Application of chemometric procedures to a large database of system constants for ionic liquids indicates their unique solvent properties: low cohesion for ionic liquids with weakly associated ions compared with non-ionic liquids of similar polarity; greater hydrogen-bond basicity than typical polar non-ionic solvents; and a range of dipolarity/polarizability that encompasses the same range as occupied by the most polar non-ionic liquids. These properties can be crudely related to ion structures but further work is required to develop a comprehensive approach for the design of ionic liquids for specific applications. Data for liquid-liquid partition coefficients is scarce by comparison with gas-liquid partition coefficients. Preliminary studies indicate the possibility of using the solvation parameter model for interpretation of liquid-liquid partition coefficients determined by shake-flask procedures as well as the feasibility of using liquid-liquid chromatography for the convenient and rapid determination of liquid-liquid partition coefficients. Spectroscopic measurements of solvatochromic and fluorescent probe molecules in room temperature ionic liquids provide insights into solvent intermolecular interactions although interpretation of the different and generally uncorrelated "polarity" scales is sometimes ambiguous. All evidence points to the ionic liquids as a unique class of polar solvents suitable for technical development. In terms of designer solvents, however, further work is needed to fill the gaps in our knowledge of the relationship between ion structures and physicochemical properties.

Prediction of chemotherapeutic response in bladder cancer using K-means clustering of dynamic contrast-enhanced (DCE)-MRI pharmacokinetic parameters.

PubMed

Nguyen, Huyen T; Jia, Guang; Shah, Zarine K; Pohar, Kamal; Mortazavi, Amir; Zynger, Debra L; Wei, Lai; Yang, Xiangyu; Clark, Daniel; Knopp, Michael V

2015-05-01

To apply k-means clustering of two pharmacokinetic parameters derived from 3T dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI) to predict the chemotherapeutic response in bladder cancer at the mid-cycle timepoint. With the predetermined number of three clusters, k-means clustering was performed on nondimensionalized Amp and kep estimates of each bladder tumor. Three cluster volume fractions (VFs) were calculated for each tumor at baseline and mid-cycle. The changes of three cluster VFs from baseline to mid-cycle were correlated with the tumor's chemotherapeutic response. Receiver-operating-characteristics curve analysis was used to evaluate the performance of each cluster VF change as a biomarker of chemotherapeutic response in bladder cancer. The k-means clustering partitioned each bladder tumor into cluster 1 (low kep and low Amp), cluster 2 (low kep and high Amp), cluster 3 (high kep and low Amp). The changes of all three cluster VFs were found to be associated with bladder tumor response to chemotherapy. The VF change of cluster 2 presented with the highest area-under-the-curve value (0.96) and the highest sensitivity/specificity/accuracy (96%/100%/97%) with a selected cutoff value. The k-means clustering of the two DCE-MRI pharmacokinetic parameters can characterize the complex microcirculatory changes within a bladder tumor to enable early prediction of the tumor's chemotherapeutic response. © 2014 Wiley Periodicals, Inc.

Data in support of three phase partitioning of zingibain, a milk-clotting enzyme from Zingiber officinale Roscoe rhizomes

PubMed Central

Gagaoua, Mohammed; Hafid, Kahina; Hoggas, Naouel

2016-01-01

This paper describes data related to a research article titled “Three Phase Partitioning of zingibain, a milk-clotting enzyme from Zingiber officinale Roscoe rhizomes” (Gagaoua et al., 2015) [1]. Zingibain (EC 3.4.22.67), is a coagulant cysteine protease and a meat tenderizer agent that have been reported to produce satisfactory final products in dairy and meat technology, respectively. Zingibains were exclusively purified using chromatographic techniques with very low yield purification. This paper includes data of the effect of temperature, usual salts and organic solvents on the efficiency of the three phase partitioning (TPP) system. Also it includes data of the kinetic activity characterization of the purified zingibain using TPP purification approach. PMID:26909379

Bayesian approach to estimate AUC, partition coefficient and drug targeting index for studies with serial sacrifice design.

PubMed

Wang, Tianli; Baron, Kyle; Zhong, Wei; Brundage, Richard; Elmquist, William

2014-03-01

The current study presents a Bayesian approach to non-compartmental analysis (NCA), which provides the accurate and precise estimate of AUC 0 (∞) and any AUC 0 (∞) -based NCA parameter or derivation. In order to assess the performance of the proposed method, 1,000 simulated datasets were generated in different scenarios. A Bayesian method was used to estimate the tissue and plasma AUC 0 (∞) s and the tissue-to-plasma AUC 0 (∞) ratio. The posterior medians and the coverage of 95% credible intervals for the true parameter values were examined. The method was applied to laboratory data from a mice brain distribution study with serial sacrifice design for illustration. Bayesian NCA approach is accurate and precise in point estimation of the AUC 0 (∞) and the partition coefficient under a serial sacrifice design. It also provides a consistently good variance estimate, even considering the variability of the data and the physiological structure of the pharmacokinetic model. The application in the case study obtained a physiologically reasonable posterior distribution of AUC, with a posterior median close to the value estimated by classic Bailer-type methods. This Bayesian NCA approach for sparse data analysis provides statistical inference on the variability of AUC 0 (∞) -based parameters such as partition coefficient and drug targeting index, so that the comparison of these parameters following destructive sampling becomes statistically feasible.

A physically based catchment partitioning method for hydrological analysis

NASA Astrophysics Data System (ADS)

Menduni, Giovanni; Riboni, Vittoria

2000-07-01

We propose a partitioning method for the topographic surface, which is particularly suitable for hydrological distributed modelling and shallow-landslide distributed modelling. The model provides variable mesh size and appears to be a natural evolution of contour-based digital terrain models. The proposed method allows the drainage network to be derived from the contour lines. The single channels are calculated via a search for the steepest downslope lines. Then, for each network node, the contributing area is determined by means of a search for both steepest upslope and downslope lines. This leads to the basin being partitioned into physically based finite elements delimited by irregular polygons. In particular, the distributed computation of local geomorphological parameters (i.e. aspect, average slope and elevation, main stream length, concentration time, etc.) can be performed easily for each single element. The contributing area system, together with the information on the distribution of geomorphological parameters provide a useful tool for distributed hydrological modelling and simulation of environmental processes such as erosion, sediment transport and shallow landslides.

Confinement and Mayer cluster expansions

NASA Astrophysics Data System (ADS)

Bourgine, Jean-Emile

2014-05-01

In this paper, we study a class of grand-canonical partition functions with a kernel depending on a small parameter ɛ. This class is directly relevant to Nekrasov partition functions of 𝒩 = 2 SUSY gauge theories on the 4d Ω-background, for which ɛ is identified with one of the equivariant deformation parameter. In the Nekrasov-Shatashvili limit ɛ→0, we show that the free energy is given by an on-shell effective action. The equations of motion take the form of a TBA equation. The free energy is identified with the Yang-Yang functional of the corresponding system of Bethe roots. We further study the associated canonical model that takes the form of a generalized matrix model. Confinement of the eigenvalues by the short-range potential is observed. In the limit where this confining potential becomes weak, the collective field theory formulation is recovered. Finally, we discuss the connection with the alternative expression of instanton partition functions as sums over Young tableaux.

Separation of very hydrophobic analytes by micellar electrokinetic chromatography IV. Modeling of the effective electrophoretic mobility from carbon number equivalents and octanol-water partition coefficients.

PubMed

Huhn, Carolin; Pyell, Ute

2008-07-11

It is investigated whether those relationships derived within an optimization scheme developed previously to optimize separations in micellar electrokinetic chromatography can be used to model effective electrophoretic mobilities of analytes strongly differing in their properties (polarity and type of interaction with the pseudostationary phase). The modeling is based on two parameter sets: (i) carbon number equivalents or octanol-water partition coefficients as analyte descriptors and (ii) four coefficients describing properties of the separation electrolyte (based on retention data for a homologous series of alkyl phenyl ketones used as reference analytes). The applicability of the proposed model is validated comparing experimental and calculated effective electrophoretic mobilities. The results demonstrate that the model can effectively be used to predict effective electrophoretic mobilities of neutral analytes from the determined carbon number equivalents or from octanol-water partition coefficients provided that the solvation parameters of the analytes of interest are similar to those of the reference analytes.

Improving RNA nearest neighbor parameters for helices by going beyond the two-state model.

PubMed

Spasic, Aleksandar; Berger, Kyle D; Chen, Jonathan L; Seetin, Matthew G; Turner, Douglas H; Mathews, David H

2018-06-01

RNA folding free energy change nearest neighbor parameters are widely used to predict folding stabilities of secondary structures. They were determined by linear regression to datasets of optical melting experiments on small model systems. Traditionally, the optical melting experiments are analyzed assuming a two-state model, i.e. a structure is either complete or denatured. Experimental evidence, however, shows that structures exist in an ensemble of conformations. Partition functions calculated with existing nearest neighbor parameters predict that secondary structures can be partially denatured, which also directly conflicts with the two-state model. Here, a new approach for determining RNA nearest neighbor parameters is presented. Available optical melting data for 34 Watson-Crick helices were fit directly to a partition function model that allows an ensemble of conformations. Fitting parameters were the enthalpy and entropy changes for helix initiation, terminal AU pairs, stacks of Watson-Crick pairs and disordered internal loops. The resulting set of nearest neighbor parameters shows a 38.5% improvement in the sum of residuals in fitting the experimental melting curves compared to the current literature set.

Equilibrium sampling of polychlorinated biphenyls in River Elbe sediments--Linking bioaccumulation in fish to sediment contamination.

PubMed

Schäfer, Sabine; Antoni, Catherine; Möhlenkamp, Christel; Claus, Evelyn; Reifferscheid, Georg; Heininger, Peter; Mayer, Philipp

2015-11-01

Equilibrium sampling can be applied to measure freely dissolved concentrations (cfree) of hydrophobic organic chemicals (HOCs) that are considered effective concentrations for diffusive uptake and partitioning. It can also yield concentrations in lipids at thermodynamic equilibrium with the sediment (clip⇌sed) by multiplying concentrations in the equilibrium sampling polymer with lipid to polymer partition coefficients. We have applied silicone coated glass jars for equilibrium sampling of seven 'indicator' polychlorinated biphenyls (PCBs) in sediment samples from ten locations along the River Elbe to measure cfree of PCBs and their clip⇌sed. For three sites, we then related clip⇌sed to lipid-normalized PCB concentrations (cbio,lip) that were determined independently by the German Environmental Specimen Bank in common bream, a fish species living in close contact with the sediment: (1) In all cases, cbio,lip were below clip⇌sed, (2) there was proportionality between the two parameters with high R(2) values (0.92-1.00) and (3) the slopes of the linear regressions were very similar between the three stations (0.297; 0.327; 0.390). These results confirm the close link between PCB bioaccumulation and the thermodynamic potential of sediment-associated HOCs for partitioning into lipids. This novel approach gives clearer and more consistent results compared to conventional approaches that are based on total concentrations in sediment and biota-sediment accumulation factors. We propose to apply equilibrium sampling for determining bioavailability and bioaccumulation potential of HOCs, since this technique can provide a thermodynamic basis for the risk assessment and management of contaminated sediments. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Three-Dimensional Smoothed Particle Hydrodynamics Modeling of Preferential Flow Dynamics at Fracture Intersections on a High-Performance Computing Platform

NASA Astrophysics Data System (ADS)

Kordilla, J.; Bresinsky, L. T.

2017-12-01

The physical mechanisms that govern preferential flow dynamics in unsaturated fractured rock formations are complex and not well understood. Fracture intersections may act as an integrator of unsaturated flow, leading to temporal delay, intermittent flow and partitioning dynamics. In this work, a three-dimensional Pairwise-Force Smoothed Particle Hydrodynamics (PF-SPH) model is being applied in order to simulate gravity-driven multiphase flow at synthetic fracture intersections. SPH, as a meshless Lagrangian method, is particularly suitable for modeling deformable interfaces, such as three-phase contact dynamics of droplets, rivulets and free-surface films. The static and dynamic contact angle can be recognized as the most important parameter of gravity-driven free-surface flow. In SPH, surface tension and adhesion naturally emerges from the implemented pairwise fluid-fluid (sff) and solid-fluid (ssf) interaction force. The model was calibrated to a contact angle of 65°, which corresponds to the wetting properties of water on Poly(methyl methacrylate). The accuracy of the SPH simulations were validated against an analytical solution of Poiseuille flow between two parallel plates and against laboratory experiments. Using the SPH model, the complex flow mode transitions from droplet to rivulet flow of an experimental study were reproduced. Additionally, laboratory dimensionless scaling experiments of water droplets were successfully replicated in SPH. Finally, SPH simulations were used to investigate the partitioning dynamics of single droplets into synthetic horizontal fractures with various apertures (Δdf = 0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0 mm) and offsets (Δdoff = -1.5, -1.0, -0.5, 0, 1.0, 2.0, 3.0 mm). Fluid masses were measured in the domains R1, R2 and R3. The perfect conditions of ideally smooth surfaces and the SPH inherent advantage of particle tracking allow the recognition of small scale partitioning mechanisms and its importance for bulk flow behavior.

Comparison of protocols measuring diffusion and partition coefficients in the stratum corneum

PubMed Central

Rothe, H.; Obringer, C.; Manwaring, J.; Avci, C.; Wargniez, W.; Eilstein, J.; Hewitt, N.; Cubberley, R.; Duplan, H.; Lange, D.; Jacques‐Jamin, C.; Klaric, M.; Schepky, A.

2017-01-01

Abstract Partition (K) and diffusion (D) coefficients are important to measure for the modelling of skin penetration of chemicals through the stratum corneum (SC). We compared the feasibility of three protocols for the testing of 50 chemicals in our main studies, using three cosmetics‐relevant model chemicals with a wide range of logP values. Protocol 1: SC concentration‐depth profile using tape‐stripping (measures KSC/v and DSC/HSC 2, where HSC is the SC thickness); Protocol 2A: incubation of isolated SC with chemical (direct measurement of KSC/v only) and Protocol 2B: diffusion through isolated SC mounted on a Franz cell (measures KSC/v and DSC/HSC 2, and is based on Fick's laws). KSC/v values for caffeine and resorcinol using Protocol 1 and 2B were within 30% of each other, values using Protocol 2A were ~two‐fold higher, and all values were within 10‐fold of each other. Only indirect determination of KSC/v by Protocol 2B was different from the direct measurement of KSC/v by Protocol 2A and Protocol 1 for 7‐EC. The variability of KSC/v for all three chemicals using Protocol 2B was higher compared to Protocol 1 and 2A. DSC/HSC 2 values for the three chemicals were of the same order of magnitude using all three protocols. Additionally, using Protocol 1, there was very little difference between parameters measured in pig and human SC. In conclusion, KSC/v, and DSC values were comparable using different methods. Pig skin might be a good surrogate for human skin for the three chemicals tested. Copyright © 2017 The Authors Journal of Applied Toxicology published by John Wiley & Sons Ltd. PMID:28139006

Gas-particle partitioning of semi-volatile organics on organic aerosols using a predictive activity coefficient model: analysis of the effects of parameter choices on model performance

NASA Astrophysics Data System (ADS)

Chandramouli, Bharadwaj; Jang, Myoseon; Kamens, Richard M.

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the α-pinene-O 3 reaction was augmented by carrying out smog chamber partitioning experiments on aerosols from meat cooking, and catalyzed and uncatalyzed gasoline engine exhaust. Model compositions for aerosols from meat cooking and gasoline combustion emissions were used to calculate activity coefficients for the SOCs in the organic aerosols and the Pankow absorptive gas/particle partitioning model was used to calculate the partitioning coefficient Kp and quantitate the predictive improvements of using the activity coefficient. The slope of the log K p vs. log p L0 correlation for partitioning on aerosols from meat cooking improved from -0.81 to -0.94 after incorporation of activity coefficients iγ om. A stepwise regression analysis of the partitioning model revealed that for the data set used in this study, partitioning predictions on α-pinene-O 3 secondary aerosol and wood combustion aerosol showed statistically significant improvement after incorporation of iγ om, which can be attributed to their overall polarity. The partitioning model was sensitive to changes in aerosol composition when updated compositions for α-pinene-O 3 aerosol and wood combustion aerosol were used. The octanol-air partitioning coefficient's ( KOA) effectiveness as a partitioning correlator over a variety of aerosol types was evaluated. The slope of the log K p- log K OA correlation was not constant over the aerosol types and SOCs used in the study and the use of KOA for partitioning correlations can potentially lead to significant deviations, especially for polar aerosols.

Purification of biomaterials by phase partitioning

NASA Technical Reports Server (NTRS)

Harris, J. M.

1984-01-01

A technique which is particularly suited to microgravity environments and which is potentially more powerful than electrophoresis is phase partitioning. Phase partitioning is purification by partitioning between the two immiscible aqueous layers formed by solution of the polymers poly(ethylene glycol) and dextran in water. This technique proved to be very useful for separations in one-g but is limited for cells because the cells are more dense than the phase solutions thus tend to sediment to the bottom of the container before reaching equilibrium with the preferred phase. There are three phases to work in this area: synthesis of new polymers for affinity phase partitioning; development of automated apparatus for ground-based separations; and design of apparatus for performing simple phase partitioning space experiments, including examination of mechanisms for separating phases in the absence of gravity.

Quantitative analysis of molecular partition towards lipid membranes using surface plasmon resonance

NASA Astrophysics Data System (ADS)

Figueira, Tiago N.; Freire, João M.; Cunha-Santos, Catarina; Heras, Montserrat; Gonçalves, João; Moscona, Anne; Porotto, Matteo; Salomé Veiga, Ana; Castanho, Miguel A. R. B.

2017-03-01

Understanding the interplay between molecules and lipid membranes is fundamental when studying cellular and biotechnological phenomena. Partition between aqueous media and lipid membranes is key to the mechanism of action of many biomolecules and drugs. Quantifying membrane partition, through adequate and robust parameters, is thus essential. Surface Plasmon Resonance (SPR) is a powerful technique for studying 1:1 stoichiometric interactions but has limited application to lipid membrane partition data. We have developed and applied a novel mathematical model for SPR data treatment that enables determination of kinetic and equilibrium partition constants. The method uses two complementary fitting models for association and dissociation sensorgram data. The SPR partition data obtained for the antibody fragment F63, the HIV fusion inhibitor enfuvirtide, and the endogenous drug kyotorphin towards POPC membranes were compared against data from independent techniques. The comprehensive kinetic and partition models were applied to the membrane interaction data of HRC4, a measles virus entry inhibitor peptide, revealing its increased affinity for, and retention in, cholesterol-rich membranes. Overall, our work extends the application of SPR beyond the realm of 1:1 stoichiometric ligand-receptor binding into a new and immense field of applications: the interaction of solutes such as biomolecules and drugs with lipids.

High Throughput pharmacokinetic modeling using computationally predicted parameter values: dissociation constants (TDS)

EPA Science Inventory

Estimates of the ionization association and dissociation constant (pKa) are vital to modeling the pharmacokinetic behavior of chemicals in vivo. Methodologies for the prediction of compound sequestration in specific tissues using partition coefficients require a parameter that ch...

Protein and lipid binding parameters in rainbow trout (Oncorhynchus mykiss) blood and liver fractions to extrapolate from an in vitro metabolic degradation assay to in vivo bioaccumulation potential of hydrophobic organic chemicals.

PubMed

Escher, Beate I; Cowan-Ellsberry, Christina E; Dyer, Scott; Embry, Michelle R; Erhardt, Susan; Halder, Marlies; Kwon, Jung-Hwan; Johanning, Karla; Oosterwijk, Mattheus T T; Rutishauser, Sibylle; Segner, Helmut; Nichols, John

2011-07-18

Binding of hydrophobic chemicals to colloids such as proteins or lipids is difficult to measure using classical microdialysis methods due to low aqueous concentrations, adsorption to dialysis membranes and test vessels, and slow kinetics of equilibration. Here, we employed a three-phase partitioning system where silicone (polydimethylsiloxane, PDMS) serves as a third phase to determine partitioning between water and colloids and acts at the same time as a dosing device for hydrophobic chemicals. The applicability of this method was demonstrated with bovine serum albumin (BSA). Measured binding constants (K(BSAw)) for chlorpyrifos, methoxychlor, nonylphenol, and pyrene were in good agreement with an established quantitative structure-activity relationship (QSAR). A fifth compound, fluoxypyr-methyl-heptyl ester, was excluded from the analysis because of apparent abiotic degradation. The PDMS depletion method was then used to determine partition coefficients for test chemicals in rainbow trout (Oncorhynchus mykiss) liver S9 fractions (K(S9w)) and blood plasma (K(bloodw)). Measured K(S9w) and K(bloodw) values were consistent with predictions obtained using a mass-balance model that employs the octanol-water partition coefficient (K(ow)) as a surrogate for lipid partitioning and K(BSAw) to represent protein binding. For each compound, K(bloodw) was substantially greater than K(S9w), primarily because blood contains more lipid than liver S9 fractions (1.84% of wet weight vs 0.051%). Measured liver S9 and blood plasma binding parameters were subsequently implemented in an in vitro to in vivo extrapolation model to link the in vitro liver S9 metabolic degradation assay to in vivo metabolism in fish. Apparent volumes of distribution (V(d)) calculated from the experimental data were similar to literature estimates. However, the calculated binding ratios (f(u)) used to relate in vitro metabolic clearance to clearance by the intact liver were 10 to 100 times lower than values used in previous modeling efforts. Bioconcentration factors (BCF) predicted using the experimental binding data were substantially higher than the predicted values obtained in earlier studies and correlated poorly with measured BCF values in fish. One possible explanation for this finding is that chemicals bound to proteins can desorb rapidly and thus contribute to metabolic turnover of the chemicals. This hypothesis remains to be investigated in future studies, ideally with chemicals of higher hydrophobicity. © 2011 American Chemical Society

Implications of the methodological choices for hydrologic portrayals of climate change over the contiguous United States: Statistically downscaled forcing data and hydrologic models

USGS Publications Warehouse

Mizukami, Naoki; Clark, Martyn P.; Gutmann, Ethan D.; Mendoza, Pablo A.; Newman, Andrew J.; Nijssen, Bart; Livneh, Ben; Hay, Lauren E.; Arnold, Jeffrey R.; Brekke, Levi D.

2016-01-01

Continental-domain assessments of climate change impacts on water resources typically rely on statistically downscaled climate model outputs to force hydrologic models at a finer spatial resolution. This study examines the effects of four statistical downscaling methods [bias-corrected constructed analog (BCCA), bias-corrected spatial disaggregation applied at daily (BCSDd) and monthly scales (BCSDm), and asynchronous regression (AR)] on retrospective hydrologic simulations using three hydrologic models with their default parameters (the Community Land Model, version 4.0; the Variable Infiltration Capacity model, version 4.1.2; and the Precipitation–Runoff Modeling System, version 3.0.4) over the contiguous United States (CONUS). Biases of hydrologic simulations forced by statistically downscaled climate data relative to the simulation with observation-based gridded data are presented. Each statistical downscaling method produces different meteorological portrayals including precipitation amount, wet-day frequency, and the energy input (i.e., shortwave radiation), and their interplay affects estimations of precipitation partitioning between evapotranspiration and runoff, extreme runoff, and hydrologic states (i.e., snow and soil moisture). The analyses show that BCCA underestimates annual precipitation by as much as −250 mm, leading to unreasonable hydrologic portrayals over the CONUS for all models. Although the other three statistical downscaling methods produce a comparable precipitation bias ranging from −10 to 8 mm across the CONUS, BCSDd severely overestimates the wet-day fraction by up to 0.25, leading to different precipitation partitioning compared to the simulations with other downscaled data. Overall, the choice of downscaling method contributes to less spread in runoff estimates (by a factor of 1.5–3) than the choice of hydrologic model with use of the default parameters if BCCA is excluded.

Validation and Development of a Modified Breast Graded Prognostic Assessment As a Tool for Survival in Patients With Breast Cancer and Brain Metastases.

PubMed

Subbiah, Ishwaria M; Lei, Xiudong; Weinberg, Jeffrey S; Sulman, Erik P; Chavez-MacGregor, Mariana; Tripathy, Debu; Gupta, Rohan; Varma, Ankur; Chouhan, Jay; Guevarra, Richard P; Valero, Vicente; Gilbert, Mark R; Gonzalez-Angulo, Ana M

2015-07-10

Several indices have been developed to predict overall survival (OS) in patients with breast cancer with brain metastases, including the breast graded prognostic assessment (breast-GPA), comprising age, tumor subtype, and Karnofsky performance score. However, number of brain metastases-a highly relevant clinical variable-is less often incorporated into the final model. We sought to validate the existing breast-GPA in an independent larger cohort and refine it integrating number of brain metastases. Data were retrospectively gathered from a prospectively maintained institutional database. Patients with newly diagnosed brain metastases from 1996 to 2013 were identified. After validating the breast-GPA, multivariable Cox regression and recursive partitioning analysis led to the development of the modified breast-GPA. The performances of the breast-GPA and modified breast-GPA were compared using the concordance index. In our cohort of 1,552 patients, the breast-GPA was validated as a prognostic tool for OS (P < .001). In multivariable analysis of the breast-GPA and number of brain metastases (> three v ≤ three), both were independent predictors of OS. We therefore developed the modified breast-GPA integrating a fourth clinical parameter. Recursive partitioning analysis reinforced the prognostic significance of these four factors. Concordance indices were 0.78 (95% CI, 0.77 to 0.80) and 0.84 (95% CI, 0.83 to 0.85) for the breast-GPA and modified breast-GPA, respectively (P < .001). The modified breast-GPA incorporates four simple clinical parameters of high prognostic significance. This index has an immediate role in the clinic as a formative part of the clinician's discussion of prognosis and direction of care and as a potential patient selection tool for clinical trials. © 2015 by American Society of Clinical Oncology.

Spatio-temporal evaluation of emerging contaminants and their partitioning along a Brazilian watershed.

PubMed

de Sousa, Diana Nara Ribeiro; Mozeto, Antonio Aparecido; Carneiro, Renato Lajarim; Fadini, Pedro Sergio

2018-02-01

The occurrence, partitioning, and spatio-temporal distribution of seven pharmaceuticals for human use, three steroid hormones and one personal care product were determined in surface water, suspended particulate matter (SPM), and sediment of Piraí Creek and Jundiaí River (Jundiaí River Basin, São Paulo, Brazil). The maximum average detected concentrations of the compounds in the Piraí River samples were < 30 ng L -1 , except for caffeine (222 ng L -1 ). In Jundiaí River samples, most of the compounds were frequently detected, wherein caffeine had the highest concentration, with maximum average concentrations of 14,050 ng L -1 , followed by atenolol (431 ng L -1 ), ibuprofen (268 ng L -1 ) and diclofenac (214 ng L -1 ). Atenolol, propranolol, estrone, and triclosan were the contaminants most frequently detected in sediment and SPM samples. Triclosan had the highest average proportion of SPM as opposed to in the aqueous phase (> 75%). Contaminants with acid functional groups showed, in general, a lower tendency to bind to particulate matter and sediments. In addition, hydrophobicity had an important effect on their environmental partitioning. The spatial distribution of contaminants along the Jundiaí River was mainly affected by the higher concentration of contaminants in water samples collected downstream from a sewage treatment plant (STP). The results obtained here clearly showed the importance of the analysis of some contaminants in the whole water, meaning both dissolved and particulate compartments in the water, and that the partitioning is ruled by a set of parameters associated to the physicochemical characteristics of contaminants and the matrix properties of the studied, which need be considered in an integrated approach to understand the fate of emerging chemical contaminants in aquatic environments.

The effects of rainfall partitioning and evapotranspiration on the temporal and spatial variation of soil water content in a Mediterranean agroforestry system

NASA Astrophysics Data System (ADS)

Biel, C.; Molina, A.; Aranda, X.; Llorens, P.; Savé, R.

2012-04-01

Tree plantation for wood production has been proposed to mitigate CO2-related climate change. Although these agroforestry systems can contribute to maintain the agriculture in some areas placed between rainfed crops and secondary forests, water scarcity in Mediterranean climate could restrict its growth, and their presence will affect the water balance. Tree plantations management (species, plant density, irrigation, etc), hence, can be used to affect the water balance, resulting in water availability improvement and buffering of the water cycle. Soil water content and meteorological data are widely used in agroforestry systems as indicators of vegetation water use, and consequently to define water management. However, the available information of ecohydrological processes in this kind of ecosystem is scarce. The present work studies how the temporal and spatial variation of soil water content is affected by transpiration and interception loss fluxes in a Mediterranean rainfed plantation of cherry tree (Prunus avium) located in Caldes de Montbui (Northeast of Spain). From May till December 2011, rainfall partitioning, canopy transpiration, soil water content and meteorological parameters were continuously recorded. Rainfall partitioning was measured in 6 trees, with 6 automatic rain recorders for throughfall and 1 automatic rain recorder for stemflow per tree. Transpiration was monitored in 12 nearby trees by means of heat pulse sap flow sensors. Soil water content was also measured at three different depths under selected trees and at two depths between rows without tree cover influence. This work presents the relationships between rainfall partitioning, transpiration and soil water content evolution under the tree canopy. The effect of tree cover on the soil water content dynamics is also analyzed.

A novel method to augment extraction of mangiferin by application of microwave on three phase partitioning.

PubMed

Kulkarni, Vrushali M; Rathod, Virendra K

2015-06-01

This work reports a novel approach where three phase partitioning (TPP) was combined with microwave for extraction of mangiferin from leaves of Mangifera indica . Soxhlet extraction was used as reference method, which yielded 57 mg/g in 5 h. Under optimal conditions such as microwave irradiation time 5 min, ammonium sulphate concentration 40% w/v, power 272 W, solute to solvent ratio 1:20, slurry to t -butanol ratio 1:1, soaking time 5 min and duty cycle 50%, the mangiferin yield obtained was 54 mg/g by microwave assisted three phase partitioning extraction (MTPP). Thus extraction method developed resulted into higher extraction yield in a shorter span, thereby making it an interesting alternative prior to down-stream processing.

Langlands Parameters of Quivers in the Sato Grassmannian

NASA Astrophysics Data System (ADS)

Luu, Martin T.; Penciak, Matej

2018-01-01

Motivated by quantum field theoretic partition functions that can be expressed as products of tau functions of the KP hierarchy we attach several types of local geometric Langlands parameters to quivers in the Sato Grassmannian. We study related questions of Virasoro constraints, of moduli spaces of relevant quivers, and of classical limits of the Langlands parameters.

Study and modeling of the evolution of gas-liquid partitioning of hydrogen sulfide in model solutions simulating winemaking fermentations.

PubMed

Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

2015-04-01

The knowledge of gas-liquid partitioning of aroma compounds during winemaking fermentation could allow optimization of fermentation management, maximizing concentrations of positive markers of aroma and minimizing formation of molecules, such as hydrogen sulfide (H2S), responsible for defects. In this study, the effect of the main fermentation parameters on the gas-liquid partition coefficients (Ki) of H2S was assessed. The Ki for this highly volatile sulfur compound was measured in water by an original semistatic method developed in this work for the determination of gas-liquid partitioning. This novel method was validated and then used to determine the Ki of H2S in synthetic media simulating must, fermenting musts at various steps of the fermentation process, and wine. Ki values were found to be mainly dependent on the temperature but also varied with the composition of the medium, especially with the glucose concentration. Finally, a model was developed to quantify the gas-liquid partitioning of H2S in synthetic media simulating must to wine. This model allowed a very accurate prediction of the partition coefficient of H2S: the difference between observed and predicted values never exceeded 4%.

Estimated effects of temperature on secondary organic aerosol concentrations.

PubMed

Sheehan, P E; Bowman, F M

2001-06-01

The temperature-dependence of secondary organic aerosol (SOA) concentrations is explored using an absorptive-partitioning model under a variety of simplified atmospheric conditions. Experimentally determined partitioning parameters for high yield aromatics are used. Variation of vapor pressures with temperature is assumed to be the main source of temperature effects. Known semivolatile products are used to define a modeling range of vaporization enthalpy of 10-25 kcal/mol-1. The effect of diurnal temperature variations on model predictions for various assumed vaporization enthalpies, precursor emission rates, and primary organic concentrations is explored. Results show that temperature is likely to have a significant influence on SOA partitioning and resulting SOA concentrations. A 10 degrees C decrease in temperature is estimated to increase SOA yields by 20-150%, depending on the assumed vaporization enthalpy. In model simulations, high daytime temperatures tend to reduce SOA concentrations by 16-24%, while cooler nighttime temperatures lead to a 22-34% increase, compared to constant temperature conditions. Results suggest that currently available constant temperature partitioning coefficients do not adequately represent atmospheric SOA partitioning behavior. Air quality models neglecting the temperature dependence of partitioning are expected to underpredict peak SOA concentrations as well as mistime their occurrence.

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

PubMed

Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

2016-05-10

Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

Decentralized hierarchical partitioning of centralized integrated controllers. [for flight propulsion in STOVLs

NASA Technical Reports Server (NTRS)

Schmidt, Phillip; Garg, Sanjay

1991-01-01

A framework for a decentralized hierarchical controller partitioning structure is developed. This structure allows for the design of separate airframe and propulsion controllers which, when assembled, will meet the overall design criterion for the integrated airframe/propulsion system. An algorithm based on parameter optimization of the state-space representation for the subsystem controllers is described. The algorithm is currently being applied to an integrated flight propulsion control design example.

Modeling homeorhetic trajectories of milk component yields, body composition and dry-matter intake in dairy cows: Influence of parity, milk production potential and breed.

PubMed

Daniel, J B; Friggens, N C; van Laar, H; Ingvartsen, K L; Sauvant, D

2018-06-01

The control of nutrient partitioning is complex and affected by many factors, among them physiological state and production potential. Therefore, the current model aims to provide for dairy cows a dynamic framework to predict a consistent set of reference performance patterns (milk component yields, body composition change, dry-matter intake) sensitive to physiological status across a range of milk production potentials (within and between breeds). Flows and partition of net energy toward maintenance, growth, gestation, body reserves and milk components are described in the model. The structure of the model is characterized by two sub-models, a regulating sub-model of homeorhetic control which sets dynamic partitioning rules along the lactation, and an operating sub-model that translates this into animal performance. The regulating sub-model describes lactation as the result of three driving forces: (1) use of previously acquired resources through mobilization, (2) acquisition of new resources with a priority of partition towards milk and (3) subsequent use of resources towards body reserves gain. The dynamics of these three driving forces were adjusted separately for fat (milk and body), protein (milk and body) and lactose (milk). Milk yield is predicted from lactose and protein yields with an empirical equation developed from literature data. The model predicts desired dry-matter intake as an outcome of net energy requirements for a given dietary net energy content. The parameters controlling milk component yields and body composition changes were calibrated using two data sets in which the diet was the same for all animals. Weekly data from Holstein dairy cows was used to calibrate the model within-breed across milk production potentials. A second data set was used to evaluate the model and to calibrate it for breed differences (Holstein, Danish Red and Jersey) on the mobilization/reconstitution of body composition and on the yield of individual milk components. These calibrations showed that the model framework was able to adequately simulate milk yield, milk component yields, body composition changes and dry-matter intake throughout lactation for primiparous and multiparous cows differing in their production level.

Two- and three-dimensional natural and mixed convection simulation using modular zonal models

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

Wurtz, E.; Nataf, J.M.; Winkelmann, F.

We demonstrate the use of the zonal model approach, which is a simplified method for calculating natural and mixed convection in rooms. Zonal models use a coarse grid and use balance equations, state equations, hydrostatic pressure drop equations and power law equations of the form {ital m} = {ital C}{Delta}{sup {ital n}}. The advantage of the zonal approach and its modular implementation are discussed. The zonal model resolution of nonlinear equation systems is demonstrated for three cases: a 2-D room, a 3-D room and a pair of 3-D rooms separated by a partition with an opening. A sensitivity analysis withmore » respect to physical parameters and grid coarseness is presented. Results are compared to computational fluid dynamics (CFD) calculations and experimental data.« less

Modeling of crude oil biodegradation using two phase partitioning bioreactor.

PubMed

Fakhru'l-Razi, A; Peyda, Mazyar; Ab Karim Ghani, Wan Azlina Wan; Abidin, Zurina Zainal; Zakaria, Mohamad Pauzi; Moeini, Hassan

2014-01-01

In this work, crude oil biodegradation has been optimized in a solid-liquid two phase partitioning bioreactor (TPPB) by applying a response surface methodology based d-optimal design. Three key factors including phase ratio, substrate concentration in solid organic phase, and sodium chloride concentration in aqueous phase were taken as independent variables, while the efficiency of the biodegradation of absorbed crude oil on polymer beads was considered to be the dependent variable. Commercial thermoplastic polyurethane (Desmopan®) was used as the solid phase in the TPPB. The designed experiments were carried out batch wise using a mixed acclimatized bacterial consortium. Optimum combinations of key factors with a statistically significant cubic model were used to maximize biodegradation in the TPPB. The validity of the model was successfully verified by the good agreement between the model-predicted and experimental results. When applying the optimum parameters, gas chromatography-mass spectrometry showed a significant reduction in n-alkanes and low molecular weight polycyclic aromatic hydrocarbons. This consequently highlights the practical applicability of TPPB in crude oil biodegradation. © 2014 American Institute of Chemical Engineers.

Physicochemical properties and solubility of alkyl-(2-hydroxyethyl)-dimethylammonium bromide.

PubMed

Domańska, Urszula; Bogel-Łukasik, Rafał

2005-06-23

Quaternary ammonium salts, which are precursors of ionic liquids, have been prepared from N,N-dimethylethanolamine as a substrate. The paper includes specific basic characterization of synthesized compounds via the following procedures: nuclear magnetic resonance (NMR) and Fourier transform infrared (FTIR) spectra, water content, mass spectroscopy (MS) spectra, temperatures of decompositions, basic thermodynamic properties of pure ionic liquids (the melting point, enthalpy of fusion, enthalpy of solid-solid phase transition, glass transition), and the difference in the solute heat capacity between the liquid and solid at the melting temperature determined by differential scanning calorimetry (DSC). The (solid + liquid) phase equilibria of binary mixtures containing (quaternary ammonium salt + water, or + 1-octanol) has been measured by a dynamic method over wide range of temperatures, from 230 K to 560 K. These data were correlated by means of the UNIQUAC ASM and modified nonrandom two-liquid NRTL1 equations utilizing parameters derived from the (solid + liquid) equilibrium. The partition coefficient of ionic liquid in the 1-octanol/water binary system has been calculated from the solubility results. Experimental partition coefficients (log P) were negative at three temperatures.

Size-related bioconcentration kinetics of hydrophobic chemicals in fish

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

Sijm, D.T.H.M.; Linde, A. van der

1994-12-31

Uptake and elimination of hydrophobic chemicals by fish can be regarded as passive diffusive transport processes. Diffusion coefficients, lipid/water partitioning, diffusion pathlenghts, concentration gradients and surface exchange areas are key parameters describing this bioconcentration distribution process. In the present study two of these parameters were studied: the influence of lipid/water partitioning was studied by using hydrophobic chemicals of different hydrophobicity, and the surface exchange area by using different sizes of fish. By using one species of fish it was assumed that all other parameters were kept constant. Seven age classes of fish were exposed to a series of hydrophobic, formore » five days, which was followed by a deputation phase lasting up to 6 months. Bioconcentration parameters, such as uptake and elimination rate constants, and bioconcentration factors were determined. Uptake of the hydrophobic compounds was compared to that of oxygen. Uptake and elimination rates were compared to weight and estimated (gill) exchange areas. The role of weight and its implications for extrapolations of bioconcentration parameters to other species and sizes will be discussed.« less

Practical deviations from Henry`s law for water/air partitioning of volatile organic compounds

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

Schabron, J.F.; Rovani, J.F. Jr.

A study was conducted to define parameters relating to the use of a down hole submersible photoionization detector (PID) probe to measure volatile organic compounds (VOCs) in an artificial headspace. The partitioning of toluene and trichloroethylene between water and air was studied as a function of analyte concentration and water temperature. The Henry`s law constant governing this partitioning represents an ideal condition at infinite dilution for a particular temperature. The results show that in practice. this partitioning is far from ideal. Conditions resulting in apparent, practical deviations from Henry`s law include temperature and VOC concentration. Thus, a single value ofmore » Henry`s law constant for a particular VOC such as toluene can provide only an approximation of concentration in the field. Detector response in saturated humidity environments as a function of water temperature and analyte concentration was studied also.« less

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

Hubbard, Alexander, E-mail: ahubbard@amnh.org

The meteoritical record shows both iron partitioning and tungsten isotopic partitioning between the matrix and chondrules. Tungsten is not abundant enough to have driven its own isotopic partitioning, but if tungsten were correlated with iron then ferromagnetic interaction grains could help explain both observations. We derive a practical parameterization for the increase in particle–particle collision rates caused by mutually attracting particle magnetic dipole moments. While the appropriate magnetic parameters remain uncertain, we show that ambient magnetic fields in protoplanetary disks are expected to be strong enough to magnetize iron metal bearing dust grains sufficiently to drive large increases in theirmore » collision rates. Such increased collision rates between iron-metal-rich grains could help preserve primordial iron and W isotopic inhomogeneities, and would help explain why the meteoritical record shows their partitioning in the solar nebula. The importance of magnetic interactions for larger grains whose growth is balanced by fragmentation is less clear and will require future laboratory or numerical studies.« less

Significant Scales in Community Structure

NASA Astrophysics Data System (ADS)

Traag, V. A.; Krings, G.; van Dooren, P.

2013-10-01

Many complex networks show signs of modular structure, uncovered by community detection. Although many methods succeed in revealing various partitions, it remains difficult to detect at what scale some partition is significant. This problem shows foremost in multi-resolution methods. We here introduce an efficient method for scanning for resolutions in one such method. Additionally, we introduce the notion of ``significance'' of a partition, based on subgraph probabilities. Significance is independent of the exact method used, so could also be applied in other methods, and can be interpreted as the gain in encoding a graph by making use of a partition. Using significance, we can determine ``good'' resolution parameters, which we demonstrate on benchmark networks. Moreover, optimizing significance itself also shows excellent performance. We demonstrate our method on voting data from the European Parliament. Our analysis suggests the European Parliament has become increasingly ideologically divided and that nationality plays no role.

Identical phase oscillators with global sinusoidal coupling evolve by Mobius group action.

PubMed

Marvel, Seth A; Mirollo, Renato E; Strogatz, Steven H

2009-12-01

Systems of N identical phase oscillators with global sinusoidal coupling are known to display low-dimensional dynamics. Although this phenomenon was first observed about 20 years ago, its underlying cause has remained a puzzle. Here we expose the structure working behind the scenes of these systems by proving that the governing equations are generated by the action of the Mobius group, a three-parameter subgroup of fractional linear transformations that map the unit disk to itself. When there are no auxiliary state variables, the group action partitions the N-dimensional state space into three-dimensional invariant manifolds (the group orbits). The N-3 constants of motion associated with this foliation are the N-3 functionally independent cross ratios of the oscillator phases. No further reduction is possible, in general; numerical experiments on models of Josephson junction arrays suggest that the invariant manifolds often contain three-dimensional regions of neutrally stable chaos.

The structure of mode-locking regions of piecewise-linear continuous maps: II. Skew sawtooth maps

NASA Astrophysics Data System (ADS)

Simpson, D. J. W.

2018-05-01

In two-parameter bifurcation diagrams of piecewise-linear continuous maps on , mode-locking regions typically have points of zero width known as shrinking points. Near any shrinking point, but outside the associated mode-locking region, a significant proportion of parameter space can be usefully partitioned into a two-dimensional array of annular sectors. The purpose of this paper is to show that in these sectors the dynamics is well-approximated by a three-parameter family of skew sawtooth circle maps, where the relationship between the skew sawtooth maps and the N-dimensional map is fixed within each sector. The skew sawtooth maps are continuous, degree-one, and piecewise-linear, with two different slopes. They approximate the stable dynamics of the N-dimensional map with an error that goes to zero with the distance from the shrinking point. The results explain the complicated radial pattern of periodic, quasi-periodic, and chaotic dynamics that occurs near shrinking points.

Optimization of Modeled Land-Atmosphere Exchanges of Water and Energy in an Isotopically-Enabled Land Surface Model by Bayesian Parameter Calibration

NASA Astrophysics Data System (ADS)

Wong, T. E.; Noone, D. C.; Kleiber, W.

2014-12-01

The single largest uncertainty in climate model energy balance is the surface latent heating over tropical land. Furthermore, the partitioning of the total latent heat flux into contributions from surface evaporation and plant transpiration is of great importance, but notoriously poorly constrained. Resolving these issues will require better exploiting information which lies at the interface between observations and advanced modeling tools, both of which are imperfect. There are remarkably few observations which can constrain these fluxes, placing strict requirements on developing statistical methods to maximize the use of limited information to best improve models. Previous work has demonstrated the power of incorporating stable water isotopes into land surface models for further constraining ecosystem processes. We present results from a stable water isotopically-enabled land surface model (iCLM4), including model experiments partitioning the latent heat flux into contributions from plant transpiration and surface evaporation. It is shown that the partitioning results are sensitive to the parameterization of kinetic fractionation used. We discuss and demonstrate an approach to calibrating select model parameters to observational data in a Bayesian estimation framework, requiring Markov Chain Monte Carlo sampling of the posterior distribution, which is shown to constrain uncertain parameters as well as inform relevant values for operational use. Finally, we discuss the application of the estimation scheme to iCLM4, including entropy as a measure of information content and specific challenges which arise in calibration models with a large number of parameters.

Topology-driven phase transitions in the classical monomer-dimer-loop model.

PubMed

Li, Sazi; Li, Wei; Chen, Ziyu

2015-06-01

In this work, we investigate the classical loop models doped with monomers and dimers on a square lattice, whose partition function can be expressed as a tensor network (TN). In the thermodynamic limit, we use the boundary matrix product state technique to contract the partition function TN, and determine the thermodynamic properties with high accuracy. In this monomer-dimer-loop model, we find a second-order phase transition between a trivial monomer-condensation and a loop-condensation (LC) phase, which cannot be distinguished by any local order parameter, while nevertheless the two phases have distinct topological properties. In the LC phase, we find two degenerate dominating eigenvalues in the transfer-matrix spectrum, as well as a nonvanishing (nonlocal) string order parameter, both of which identify the topological ergodicity breaking in the LC phase and can serve as the order parameter for detecting the phase transitions.

The interactions between ionic surfactants and phosphatidylcholine vesicles: Conductometry

NASA Astrophysics Data System (ADS)

Tsao, Heng-Kwong; Tseng, Wen Liang

2001-11-01

The interaction between ionic surfactants and phosphatidylcholine vesicles, which are prepared without addition of buffer and salt, is investigated by conductivity measurements. On the basis of the vesicle acting as a trap of charge carriers, the bilayer/aqueous phase partition coefficient K and the surfactant/lipid molar ratio Re of nine surfactants are determined. The thermodynamic consistency is satisfied by the measured parameters. The effects of the alkyl chain length (C10-C16) and ionic head group are then studied. The inverse partition coefficient K-1 is linearly related to the critical micelle concentration. The solubilizing ability Reb is a consequence of the competition between the surfactant incorporation into the bilayer and the formation of micelles. Consequently, the K parameter rises whereas the Reb parameter declines as the chain length is increased. The influence due to addition of salt is also discussed.

Parameter Estimation as a Problem in Statistical Thermodynamics.

PubMed

Earle, Keith A; Schneider, David J

2011-03-14

In this work, we explore the connections between parameter fitting and statistical thermodynamics using the maxent principle of Jaynes as a starting point. In particular, we show how signal averaging may be described by a suitable one particle partition function, modified for the case of a variable number of particles. These modifications lead to an entropy that is extensive in the number of measurements in the average. Systematic error may be interpreted as a departure from ideal gas behavior. In addition, we show how to combine measurements from different experiments in an unbiased way in order to maximize the entropy of simultaneous parameter fitting. We suggest that fit parameters may be interpreted as generalized coordinates and the forces conjugate to them may be derived from the system partition function. From this perspective, the parameter fitting problem may be interpreted as a process where the system (spectrum) does work against internal stresses (non-optimum model parameters) to achieve a state of minimum free energy/maximum entropy. Finally, we show how the distribution function allows us to define a geometry on parameter space, building on previous work[1, 2]. This geometry has implications for error estimation and we outline a program for incorporating these geometrical insights into an automated parameter fitting algorithm.

Obtaining parsimonious hydraulic conductivity fields using head and transport observations: A Bayesian geostatistical parameter estimation approach

NASA Astrophysics Data System (ADS)

Fienen, M.; Hunt, R.; Krabbenhoft, D.; Clemo, T.

2009-08-01

Flow path delineation is a valuable tool for interpreting the subsurface hydrogeochemical environment. Different types of data, such as groundwater flow and transport, inform different aspects of hydrogeologic parameter values (hydraulic conductivity in this case) which, in turn, determine flow paths. This work combines flow and transport information to estimate a unified set of hydrogeologic parameters using the Bayesian geostatistical inverse approach. Parameter flexibility is allowed by using a highly parameterized approach with the level of complexity informed by the data. Despite the effort to adhere to the ideal of minimal a priori structure imposed on the problem, extreme contrasts in parameters can result in the need to censor correlation across hydrostratigraphic bounding surfaces. These partitions segregate parameters into facies associations. With an iterative approach in which partitions are based on inspection of initial estimates, flow path interpretation is progressively refined through the inclusion of more types of data. Head observations, stable oxygen isotopes (18O/16O ratios), and tritium are all used to progressively refine flow path delineation on an isthmus between two lakes in the Trout Lake watershed, northern Wisconsin, United States. Despite allowing significant parameter freedom by estimating many distributed parameter values, a smooth field is obtained.

Obtaining parsimonious hydraulic conductivity fields using head and transport observations: A Bayesian geostatistical parameter estimation approach

USGS Publications Warehouse

Fienen, M.; Hunt, R.; Krabbenhoft, D.; Clemo, T.

2009-01-01

Flow path delineation is a valuable tool for interpreting the subsurface hydrogeochemical environment. Different types of data, such as groundwater flow and transport, inform different aspects of hydrogeologic parameter values (hydraulic conductivity in this case) which, in turn, determine flow paths. This work combines flow and transport information to estimate a unified set of hydrogeologic parameters using the Bayesian geostatistical inverse approach. Parameter flexibility is allowed by using a highly parameterized approach with the level of complexity informed by the data. Despite the effort to adhere to the ideal of minimal a priori structure imposed on the problem, extreme contrasts in parameters can result in the need to censor correlation across hydrostratigraphic bounding surfaces. These partitions segregate parameters into facies associations. With an iterative approach in which partitions are based on inspection of initial estimates, flow path interpretation is progressively refined through the inclusion of more types of data. Head observations, stable oxygen isotopes (18O/16O ratios), and tritium are all used to progressively refine flow path delineation on an isthmus between two lakes in the Trout Lake watershed, northern Wisconsin, United States. Despite allowing significant parameter freedom by estimating many distributed parameter values, a smooth field is obtained.

Overlapped Partitioning for Ensemble Classifiers of P300-Based Brain-Computer Interfaces

PubMed Central

Onishi, Akinari; Natsume, Kiyohisa

2014-01-01

A P300-based brain-computer interface (BCI) enables a wide range of people to control devices that improve their quality of life. Ensemble classifiers with naive partitioning were recently applied to the P300-based BCI and these classification performances were assessed. However, they were usually trained on a large amount of training data (e.g., 15300). In this study, we evaluated ensemble linear discriminant analysis (LDA) classifiers with a newly proposed overlapped partitioning method using 900 training data. In addition, the classification performances of the ensemble classifier with naive partitioning and a single LDA classifier were compared. One of three conditions for dimension reduction was applied: the stepwise method, principal component analysis (PCA), or none. The results show that an ensemble stepwise LDA (SWLDA) classifier with overlapped partitioning achieved a better performance than the commonly used single SWLDA classifier and an ensemble SWLDA classifier with naive partitioning. This result implies that the performance of the SWLDA is improved by overlapped partitioning and the ensemble classifier with overlapped partitioning requires less training data than that with naive partitioning. This study contributes towards reducing the required amount of training data and achieving better classification performance. PMID:24695550

Overlapped partitioning for ensemble classifiers of P300-based brain-computer interfaces.

PubMed

Onishi, Akinari; Natsume, Kiyohisa

2014-01-01

A P300-based brain-computer interface (BCI) enables a wide range of people to control devices that improve their quality of life. Ensemble classifiers with naive partitioning were recently applied to the P300-based BCI and these classification performances were assessed. However, they were usually trained on a large amount of training data (e.g., 15300). In this study, we evaluated ensemble linear discriminant analysis (LDA) classifiers with a newly proposed overlapped partitioning method using 900 training data. In addition, the classification performances of the ensemble classifier with naive partitioning and a single LDA classifier were compared. One of three conditions for dimension reduction was applied: the stepwise method, principal component analysis (PCA), or none. The results show that an ensemble stepwise LDA (SWLDA) classifier with overlapped partitioning achieved a better performance than the commonly used single SWLDA classifier and an ensemble SWLDA classifier with naive partitioning. This result implies that the performance of the SWLDA is improved by overlapped partitioning and the ensemble classifier with overlapped partitioning requires less training data than that with naive partitioning. This study contributes towards reducing the required amount of training data and achieving better classification performance.

Random Partition Distribution Indexed by Pairwise Information

PubMed Central

Dahl, David B.; Day, Ryan; Tsai, Jerry W.

2017-01-01

We propose a random partition distribution indexed by pairwise similarity information such that partitions compatible with the similarities are given more probability. The use of pairwise similarities, in the form of distances, is common in some clustering algorithms (e.g., hierarchical clustering), but we show how to use this type of information to define a prior partition distribution for flexible Bayesian modeling. A defining feature of the distribution is that it allocates probability among partitions within a given number of subsets, but it does not shift probability among sets of partitions with different numbers of subsets. Our distribution places more probability on partitions that group similar items yet keeps the total probability of partitions with a given number of subsets constant. The distribution of the number of subsets (and its moments) is available in closed-form and is not a function of the similarities. Our formulation has an explicit probability mass function (with a tractable normalizing constant) so the full suite of MCMC methods may be used for posterior inference. We compare our distribution with several existing partition distributions, showing that our formulation has attractive properties. We provide three demonstrations to highlight the features and relative performance of our distribution. PMID:29276318

TRL - A FORMAL TEST REPRESENTATION LANGUAGE AND TOOL FOR FUNCTIONAL TEST DESIGNS

NASA Technical Reports Server (NTRS)

Hops, J. M.

1994-01-01

A Formal Test Representation Language and Tool for Functional Test Designs (TRL) is an automatic tool and a formal language that is used to implement the Category-Partition Method and produce the specification of test cases in the testing phase of software development. The Category-Partition Method is particularly useful in defining the inputs, outputs and purpose of the test design phase and combines the benefits of choosing normal cases with error exposing properties. Traceability can be maintained quite easily by creating a test design for each objective in the test plan. The effort to transform the test cases into procedures is simplified by using an automatic tool to create the cases based on the test design. The method allows the rapid elimination of undesired test cases from consideration, and easy review of test designs by peer groups. The first step in the category-partition method is functional decomposition, in which the specification and/or requirements are decomposed into functional units that can be tested independently. A secondary purpose of this step is to identify the parameters that affect the behavior of the system for each functional unit. The second step, category analysis, carries the work done in the previous step further by determining the properties or sub-properties of the parameters that would make the system behave in different ways. The designer should analyze the requirements to determine the features or categories of each parameter and how the system may behave if the category were to vary its value. If the parameter undergoing refinement is a data-item, then categories of this data-item may be any of its attributes, such as type, size, value, units, frequency of change, or source. After all the categories for the parameters of the functional unit have been determined, the next step is to partition each category's range space into mutually exclusive values that the category can assume. In choosing partition values, all possible kinds of values should be included, especially the ones that will maximize error detection. The purpose of the final step, partition constraint analysis, is to refine the test design specification so that only the technically effective and economically feasible test cases are implied. TRL is written in C-language to be machine independent. It has been successfully implemented on an IBM PC compatible running MS DOS, a Sun4 series computer running SunOS, an HP 9000/700 series workstation running HP-UX, a DECstation running DEC RISC ULTRIX, and a DEC VAX series computer running VMS. TRL requires 1Mb of disk space and a minimum of 84K of RAM. The documentation is available in electronic form in Word Perfect format. The standard distribution media for TRL is a 5.25 inch 360K MS-DOS format diskette. Alternate distribution media and formats are available upon request. TRL was developed in 1993 and is a copyrighted work with all copyright vested in NASA.

Application of the Junge- and Pankow-equation for estimating indoor gas/particle distribution and exposure to SVOCs

NASA Astrophysics Data System (ADS)

Salthammer, Tunga; Schripp, Tobias

2015-04-01

In the indoor environment, distribution and dynamics of an organic compound between gas phase, particle phase and settled dust must be known for estimating human exposure. This, however, requires a detailed understanding of the environmentally important compound parameters, their interrelation and of the algorithms for calculating partitioning coefficients. The parameters of major concern are: (I) saturation vapor pressure (PS) (of the subcooled liquid); (II) Henry's law constant (H); (III) octanol/water partition coefficient (KOW); (IV) octanol/air partition coefficient (KOA); (V) air/water partition coefficient (KAW) and (VI) settled dust properties like density and organic content. For most of the relevant compounds reliable experimental data are not available and calculated gas/particle distributions can widely differ due to the uncertainty in predicted Ps and KOA values. This is not a big problem if the target compound is of low (<10-6 Pa) or high (>10-2 Pa) volatility, but in the intermediate region even small changes in Ps or KOA will have a strong impact on the result. Moreover, the related physical processes might bear large uncertainties. The KOA value can only be used for particle absorption from the gas phase if the organic portion of the particle or dust is high. The Junge- and Pankow-equation for calculating the gas/particle distribution coefficient KP do not consider the physical and chemical properties of the particle surface area. It is demonstrated by error propagation theory and Monte-Carlo simulations that parameter uncertainties from estimation methods for molecular properties and variations of indoor conditions might strongly influence the calculated distribution behavior of compounds in the indoor environment.

Prediction of chemotherapeutic response in bladder cancer using k-means clustering of DCE-MRI pharmacokinetic parameters

PubMed Central

Nguyen, Huyen T.; Jia, Guang; Shah, Zarine K.; Pohar, Kamal; Mortazavi, Amir; Zynger, Debra L.; Wei, Lai; Yang, Xiangyu; Clark, Daniel; Knopp, Michael V.

2015-01-01

Purpose To apply k-means clustering of two pharmacokinetic parameters derived from 3T DCE-MRI to predict chemotherapeutic response in bladder cancer at the mid-cycle time-point. Materials and Methods With the pre-determined number of 3 clusters, k-means clustering was performed on non-dimensionalized Amp and kep estimates of each bladder tumor. Three cluster volume fractions (VFs) were calculated for each tumor at baseline and mid-cycle. The changes of three cluster VFs from baseline to mid-cycle were correlated with the tumor’s chemotherapeutic response. Receiver-operating-characteristics curve analysis was used to evaluate the performance of each cluster VF change as a biomarker of chemotherapeutic response in bladder cancer. Results k-means clustering partitioned each bladder tumor into cluster 1 (low kep and low Amp), cluster 2 (low kep and high Amp), cluster 3 (high kep and low Amp). The changes of all three cluster VFs were found to be associated with bladder tumor response to chemotherapy. The VF change of cluster 2 presented with the highest area-under-the-curve value (0.96) and the highest sensitivity/specificity/accuracy (96%/100%/97%) with a selected cutoff value. Conclusion k-means clustering of the two DCE-MRI pharmacokinetic parameters can characterize the complex microcirculatory changes within a bladder tumor to enable early prediction of the tumor’s chemotherapeutic response. PMID:24943272

A Study of the Thermal Environment Developed by a Traveling Slipper at High Velocity

DTIC Science & Technology

2013-03-01

Power Partition Function The next partition function takes the same formulation as the powered function but now the exponent is squared. The...function and note the squared term in the exponent . 66 Equation 4.27 (4.36) Thus far the three partition functions each give a predicted...hypothesized that the function would fall somewhere between the first exponential decay function and the power function. However, by squaring the exponent

Prenatal stress and ethanol exposure produces inversion of sexual partner preference in mice.

PubMed

Popova, Nina K; Morozova, Maryana V; Amstislavskaya, Tamara G

2011-02-01

The presence of a sexually receptive female behind perforated transparent partition induced sexual arousal and specific behavior in male mice so they spent more time near partition in an attempt to make their way to the female. Three-chambered free-choice model was used to evaluate sexual partner preference. The main pattern of sexual preference was the time spent by a male mouse at the partition dividing female (F-partition time) versus a partition dividing male (M-partition time). Pregnant mice were given ethanol (11vol.%) for 1-21 gestational days, and were exposed to restraint stress (2h daily for 15-21 day of the gestation). Control pregnant mice had free access to water and food and were not stressed. Adult male offspring of ethanol and stress exposed dams (E+S) showed decreased F-partition time and increased M-partition time. Whereas F-partition time in all control mice prevailed over M-partition time, 78% E+S mice demonstrated prevailed M-partition time. E+S mice were more active in social interaction with juvenile male. No significant differences between E+S and control mice in the open field and novelty tests were revealed. Therefore, E+S exposure during dam gestation inverted sexual partner preference in male offspring, suggesting that stress and alcohol in pregnancy produces predisposition to homosexuality. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

The Role of High Pressure and Inert Gases in the Production and Reversal of the High Pressure Neurological Syndrome.

DTIC Science & Technology

1982-08-06

mine, and phenytoin . All except the latter and/3-chloralose caused marked decreases in order. The bilayer/buffer partition coefficients of...phenobarbital, phenytoin , and urethane were measured. The change-in-order parameter as a function of total anesthetic concen- tration varied widely but when the...BY GENERAL ANESTHETICS 85 to disorder egg phosphatidylcholine:cholesterol (2:1) bi- Partition coefficients of phenobarbital and phenytoin layers. This

Identification of dominant interactions between climatic seasonality, catchment characteristics and agricultural activities on Budyko-type equation parameter estimation

NASA Astrophysics Data System (ADS)

Xing, Wanqiu; Wang, Weiguang; Shao, Quanxi; Yong, Bin

2018-01-01

Quantifying precipitation (P) partition into evapotranspiration (E) and runoff (Q) is of great importance for global and regional water availability assessment. Budyko framework serves as a powerful tool to make simple and transparent estimation for the partition, using a single parameter, to characterize the shape of the Budyko curve for a "specific basin", where the single parameter reflects the overall effect by not only climatic seasonality, catchment characteristics (e.g., soil, topography and vegetation) but also agricultural activities (e.g., cultivation and irrigation). At the regional scale, these influencing factors are interconnected, and the interactions between them can also affect the single parameter of Budyko-type equations' estimating. Here we employ the multivariate adaptive regression splines (MARS) model to estimate the Budyko curve shape parameter (n in the Choudhury's equation, one form of the Budyko framework) of the selected 96 catchments across China using a data set of long-term averages for climatic seasonality, catchment characteristics and agricultural activities. Results show average storm depth (ASD), vegetation coverage (M), and seasonality index of precipitation (SI) are three statistically significant factors affecting the Budyko parameter. More importantly, four pairs of interactions are recognized by the MARS model as: The interaction between CA (percentage of cultivated land area to total catchment area) and ASD shows that the cultivation can weaken the reducing effect of high ASD (>46.78 mm) on the Budyko parameter estimating. Drought (represented by the value of Palmer drought severity index < -0.74) and uneven distribution of annual rainfall (represented by the value of coefficient of variation of precipitation > 0.23) tend to enhance the Budyko parameter reduction by large SI (>0.797). Low vegetation coverage (34.56%) is likely to intensify the rising effect on evapotranspiration ratio by IA (percentage of irrigation area to total catchment area). The Budyko n values estimated by the MARS model reproduce the calculated ones by the observation well for the selected 96 catchments (with R = 0.817, MAE = 4.09). Compared to the multiple stepwise regression model estimating the parameter n taken the influencing factors as independent inputs, the MARS model enhances the capability of the Budyko framework for assessing water availability at regional scale using readily available data.

A Monthly Water-Balance Model through a Two-Stage Partitioning of Precipitation Quantified by Budyko Equation and Hedging Rule

NASA Astrophysics Data System (ADS)

Kheimi, M.; Wang, D.

2017-12-01

Water operating in reservoir system is similar to natural catchment systems in water regulations. The most contributing role in both systems is found to be mitigating of available water deficits from excessive and keeping it away from prolonged droughts. In this paper, Bodyko equation and hedging rule are presented by two stage portioning monthly water balance model. The first stage is the partitioning of precipitation to evapotranspiration (E) plus future storage (S1) and runoff (Q); the second stage is using hedging rule where evapotranspiration and future storage to be recognized by a tradeoff between evapotranspiration and future water storage. The model introduces a linear two point hedging parameters: starting water availability (y1) and ending of water availability (y2).The calibration of the model is based on five parameters: three derived from Budyko equation (S0, ξ, and Yp) and two from hedging rule (y1 and y2).The catchment climate zone along with its physical properties have an effect on the degree of hedging. The y1 and y2 parameters are indicators of the amount of hedging in dry and wet zones. The span between the starting point (y1) and ending point (y2) of hedging indicate there is hedging against future evapotranspiration shortage. Observation of 187 catchments was examined using this model concept for the period of 21 years starting from 1983 to 2003. After calibration and validation using a genetic algorithm it shows that hedging effect in catchment against future evapotranspiration shortages exists with an abundance of hedging effect in dry areas more than wet areas.

Biotrickling filter modeling for styrene abatement. Part 2: Simulating a two-phase partitioning bioreactor.

PubMed

San-Valero, Pau; Dorado, Antonio D; Quijano, Guillermo; Álvarez-Hornos, F Javier; Gabaldón, Carmen

2018-01-01

A dynamic model describing styrene abatement was developed for a two-phase partitioning bioreactor operated as a biotrickling filter (TPPB-BTF). The model was built as a coupled set of two different systems of partial differential equations depending on whether an irrigation or a non-irrigation period was simulated. The maximum growth rate was previously calibrated from a conventional BTF treating styrene (Part 1). The model was extended to simulate the TPPB-BTF based on the hypothesis that the main change associated with the non-aqueous phase is the modification of the pollutant properties in the liquid phase. The three phases considered were gas, a water-silicone liquid mixture, and biofilm. The selected calibration parameters were related to the physical properties of styrene: Henry's law constant, diffusivity, and the gas-liquid mass transfer coefficient. A sensitivity analysis revealed that Henry's law constant was the most sensitive parameter. The model was successfully calibrated with a goodness of fit of 0.94. It satisfactorily simulated the performance of the TPPB-BTF at styrene loads ranging from 13 to 77 g C m -3 h -1 and empty bed residence times of 30-15 s with the mass transfer enhanced by a factor of 1.6. The model was validated with data obtained in a TPPB-BTF removing styrene continuously. The experimental outlet emissions associated to oscillating inlet concentrations were satisfactorily predicted by using the calibrated parameters. Model simulations demonstrated the potential improvement of the mass-transfer performance of a conventional BTF degrading styrene by adding silicone oil. Copyright © 2017 Elsevier Ltd. All rights reserved.

Multiphase flow modeling in centrifugal partition chromatography.

PubMed

Adelmann, S; Schwienheer, C; Schembecker, G

2011-09-09

The separation efficiency in Centrifugal Partition Chromatography (CPC) depends on selection of a suitable biphasic solvent system (distribution ratio, selectivity factor, sample solubility) and is influenced by hydrodynamics in the chambers. Especially the stationary phase retention, the interfacial area for mass transfer and the flow pattern (backmixing) are important parameters. Their relationship with physical properties, operating parameters and chamber geometry is not completely understood and predictions are hardly possible. Experimental flow visualization is expensive and two-dimensional only. Therefore we simulated the flow pattern using a volume-of-fluid (VOF) method, which was implemented in OpenFOAM®. For the three-dimensional simulation of a rotating FCPC®-chamber, gravitational centrifugal and Coriolis forces were added to the conservation equation. For experimental validation the flow pattern of different solvent systems was visualized with an optical measurement system. The amount of mobile phase in a chamber was calculated from gray scale values of videos recorded by an image processing routine in ImageJ®. To visualize the flow of the stationary phase polyethylene particles were used to perform a qualitative particle image velocimetry (PIV) analysis. We found a good agreement between flow patterns and velocity profiles of experiments and simulations. By using the model we found that increasing the chamber depth leads to higher specific interfacial area. Additionally a circular flow in the stationary phase was identified that lowers the interfacial area because it pushes the jet of mobile phase to the chamber wall. The Coriolis force alone gives the impulse for this behavior. As a result the model is easier to handle than experiments and allows 3D prediction of hydrodynamics in the chamber. Additionally it can be used for optimizing geometry and operating parameters for given physical properties of solvent systems. Copyright © 2011 Elsevier B.V. All rights reserved.

Dynamics of vacuum-sealed, double-leaf partitions

NASA Astrophysics Data System (ADS)

Kavanaugh, Joshua Stephen

The goal of this research is to investigate the feasibility and potential effectiveness of using vacuum-sealed, double-leaf partitions for applications in noise control. Substantial work has been done previously on double-leaf partitions where the acoustics of the inner chamber and mechanical vibrations of structural supports are passively and actively controlled. The work presented here is unique in that the proposed system aims to eliminate the need for active acoustic control of transmitted acoustic energy by removing all the air between the two panels of the double partition. Therefore, the only remaining energy paths would be along the boundary and at the points where there are intermediate structural supports connecting the two panels. The eventual goal of the research is to develop a high-loss double-leaf partition that simplifies active control by removing the need for control of the air cavity and channeling all the energy into discrete structural paths. The work presented here is a first step towards the goal of designing a high-loss, actively-controlled double-leaf partition with an air-evacuated inner chamber. One experiment is conducted to investigate the effects of various levels of vacuum on the response of a double-leaf partition whose panels are mechanically coupled only at the boundary. Another experiment is conducted which investigates the effect of changing the stiffness of an intermediate support coupling the two panels of a double-leaf partition in which a vacuum has been applied to the inner cavity. The available equipment was able to maintain a 99% vacuum between the panels. Both experiments are accompanied by analytical models used to investigate the importance of various dynamic parameters. Results show that the vacuum-sealed system shows some potential for increased transmission loss, primarily by the changing the natural frequencies of the double-leaf partition.

Microstructural evolution during quenching and partitioning of 0.2C-1.5Mn-1.3Si steels with Cr or Ni additions

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

Pierce, Dean T.; Coughlin, D. R.; Clarke, Kester D.

Here, the influence of Cr and Ni additions and quench and partition (Q&P) processing parameters on the microstructural development, including carbide formation and austenite retention during Q&P, was studied in two steels with a base composition of 0.2C-1.5Mn-1.3Si wt.% and additions of 1.5 wt.% Cr (1.5Cr) or Ni (1.5Ni). Additions of 1.5 wt.% Cr significantly slowed the kinetics of austenite decomposition relative to the 1.5Ni alloy at all partitioning temperatures, promoting greater austenite retention, lower retained austenite carbon (C) contents, and reduced sensitivity of the retained austenite amounts to processing variables. In the 1.5Cr alloy after partitioning at 400 °Cmore » for 300 s, η-carbides were identified by transmission electron microscopy (TEM) and atom probe tomography (APT) revealed no significant enrichment of substitutional elements in the carbides. In the 1.5Ni alloy after partitioning at 450 °C for 300 s, both plate-like and globular carbides were observed by TEM. APT analysis of the globular carbides clearly revealed significant Si rejection and Mn enrichment. Mössbauer effect spectroscopy was used to quantify the amount of carbides after Q&P. In general, carbide amounts below ~0.3% of Fe were measured in both alloys after partitioning for short times (10 s), irrespective of quench or partitioning temperature, which corresponds to a relatively small portion of the bulk C. With increasing partitioning time, carbide amounts remained approximately constant or increased, depending on the alloy, quench temperature, and/or partitioning temperature.« less

Microstructural evolution during quenching and partitioning of 0.2C-1.5Mn-1.3Si steels with Cr or Ni additions

DOE PAGES

Pierce, Dean T.; Coughlin, D. R.; Clarke, Kester D.; ...

2018-03-08

Here, the influence of Cr and Ni additions and quench and partition (Q&P) processing parameters on the microstructural development, including carbide formation and austenite retention during Q&P, was studied in two steels with a base composition of 0.2C-1.5Mn-1.3Si wt.% and additions of 1.5 wt.% Cr (1.5Cr) or Ni (1.5Ni). Additions of 1.5 wt.% Cr significantly slowed the kinetics of austenite decomposition relative to the 1.5Ni alloy at all partitioning temperatures, promoting greater austenite retention, lower retained austenite carbon (C) contents, and reduced sensitivity of the retained austenite amounts to processing variables. In the 1.5Cr alloy after partitioning at 400 °Cmore » for 300 s, η-carbides were identified by transmission electron microscopy (TEM) and atom probe tomography (APT) revealed no significant enrichment of substitutional elements in the carbides. In the 1.5Ni alloy after partitioning at 450 °C for 300 s, both plate-like and globular carbides were observed by TEM. APT analysis of the globular carbides clearly revealed significant Si rejection and Mn enrichment. Mössbauer effect spectroscopy was used to quantify the amount of carbides after Q&P. In general, carbide amounts below ~0.3% of Fe were measured in both alloys after partitioning for short times (10 s), irrespective of quench or partitioning temperature, which corresponds to a relatively small portion of the bulk C. With increasing partitioning time, carbide amounts remained approximately constant or increased, depending on the alloy, quench temperature, and/or partitioning temperature.« less

Coexistence of three sympatric cormorants (Phalacrocorax spp.); partitioning of time as an ecological resource

PubMed Central

Mahendiran, Mylswamy

2016-01-01

Resource partitioning is well known along food and habitat for reducing competition among sympatric species, yet a study on temporal partitioning as a viable basis for reducing resource competition is not empirically investigated. Here, I attempt to identify the mechanism of temporal partitioning by intra- and interspecific diving analyses of three sympatric cormorant species at different freshwater wetlands around the Delhi region. Diving results indicated that cormorants opted for a shallow diving; consequently, they did not face any physiological stress. Moreover, diving durations were linked with seasons, foraging time and foraging habitats. Intraspecific comparison suggested that cormorants spent a longer time underwater in early hours of the day. Therefore, time spent for dive was higher in the forenoon than late afternoon, and the interspecific analysis also yielded a similar result. When Phalacrocorax niger and Phalacrocorax fuscicollis shared the same foraging habitat, they tended to differ in their foraging time (forenoon/afternoon). However, when P. niger and Phalacrocorax carbo shared the same foraging time, they tended to use different foraging habitats (lentic/lotic) leading to a mechanism of resource partitioning. Thus, sympatric cormorants effectively use time as a resource to exploit the food resources and successful coexistence. PMID:27293799

Model for the partition of neutral compounds between n-heptane and formamide.

PubMed

Karunasekara, Thushara; Poole, Colin F

2010-04-01

Partition coefficients for 84 varied compounds were determined for n-heptane-formamide biphasic partition system and used to derive a model for the distribution of neutral compounds between the n-heptane-rich and formamide-rich layers. The partition coefficients, log K(p), were correlated through the solvation parameter model giving log K(p)=0.083+0.559E-2.244S-3.250A-1.614B+2.387V with a multiple correlation coefficient of 0.996, standard error of the estimate 0.139, and Fisher statistic 1791. In the model, the solute descriptors are excess molar refraction, E, dipolarity/polarizability, S, overall hydrogen-bond acidity, A, overall hydrogen-bond basicity, B, and McGowan's characteristic volume, V. The model is expected to be able to estimate further values of the partition coefficient to about 0.13 log units for the same descriptor space covered by the calibration compounds (E=-0.26-2.29, S=0-1.93, A=0-1.25, B=0.02-1.58, and V=0.78-2.50). The n-heptane-formamide partition system is shown to have different selectivity to other totally organic biphasic systems and to be suitable for estimating descriptor values for compounds of low water solubility and/or stability.

FNAS phase partitions

NASA Technical Reports Server (NTRS)

Vanalstine, James M.

1993-01-01

Project NAS8-36955 D.O. #100 initially involved the following tasks: (1) evaluation of various coatings' ability to control wall wetting and surface zeta potential expression; (2) testing various methods to mix and control the demixing of phase systems; and (3) videomicroscopic investigation of cell partition. Three complementary areas were identified for modification and extension of the original contract. They were: (1) identification of new supports for column cell partition; (2) electrokinetic detection of protein adsorption; and (3) emulsion studies related to bioseparations.

Deformation partitioning provides insight into elastic, plastic, and viscous contributions to bone material behavior.

PubMed

Ferguson, V L

2009-08-01

The relative contributions of elastic, plastic, and viscous material behavior are poorly described by the separate extraction and analysis of the plane strain modulus, E('), the contact hardness, H(c) (a hybrid parameter encompassing both elastic and plastic behavior), and various viscoelastic material constants. A multiple element mechanical model enables the partitioning of a single indentation response into its fundamental elastic, plastic, and viscous deformation components. The objective of this study was to apply deformation partitioning to explore the role of hydration, tissue type, and degree of mineralization in bone and calcified cartilage. Wet, ethanol-dehydrated, and PMMA-embedded equine cortical bone samples and PMMA-embedded human femoral head tissues were analyzed for contributions of elastic, plastic and viscous deformation to the overall nanoindentation response at each site. While the alteration of hydration state had little effect on any measure of deformation, unembedded tissues demonstrated significantly greater measures of resistance to plastic deformation than PMMA-embedded tissues. The PMMA appeared to mechanically stabilize the tissues and prevent extensive permanent deformation within the bone material. Increasing mineral volume fraction correlated with positive changes in E('), H(c), and resistance to plastic deformation, H; however, the partitioned deformation components were generally unaffected by mineralization. The contribution of viscous deformation was minimal and may only play a significant role in poorly mineralized tissues. Deformation partitioning enables a detailed interpretation of the elastic, plastic, and viscous contributions to the nanomechanical behavior of mineralized tissues that is not possible when examining modulus and contact hardness alone. Varying experimental or biological factors, such as hydration or mineralization level, enables the understanding of potential mechanisms for specific mechanical behavior patterns that would otherwise be hidden within a more complex set of material property parameters.

Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

PubMed

Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

2018-06-01

The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

Field-scale Prediction of Enhanced DNAPL Dissolution Using Partitioning Tracers and Flow Pattern Effects

NASA Astrophysics Data System (ADS)

Wang, F.; Annable, M. D.; Jawitz, J. W.

2012-12-01

The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a PCE-contaminated dry cleaner site, located in Jacksonville, Florida. The EST is an analytical solution with field-measurable input parameters. Here, measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ alcohol (ethanol) flood. In addition, a simulated partitioning tracer test from a calibrated spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The ethanol prediction based on both the field partitioning tracer test and the UTCHEM tracer test simulation closely matched the field data. The PCE EST prediction showed a peak shift to an earlier arrival time that was concluded to be caused by well screen interval differences between the field tracer test and alcohol flood. This observation was based on a modeling assessment of potential factors that may influence predictions by using UTCHEM simulations. The imposed injection and pumping flow pattern at this site for both the partitioning tracer test and alcohol flood was more complex than the natural gradient flow pattern (NGFP). Both the EST model and UTCHEM were also used to predict PCE dissolution under natural gradient conditions, with much simpler flow patterns than the forced-gradient double five spot of the alcohol flood. The NGFP predictions based on parameters determined from tracer tests conducted with complex flow patterns underestimated PCE concentrations and total mass removal. This suggests that the flow patterns influence aqueous dissolution and that the aqueous dissolution under the NGFP is more efficient than dissolution under complex flow patterns.

Exact Path Integral for 3D Quantum Gravity.

PubMed

Iizuka, Norihiro; Tanaka, Akinori; Terashima, Seiji

2015-10-16

Three-dimensional Euclidean pure gravity with a negative cosmological constant can be formulated in terms of the Chern-Simons theory, classically. This theory can be written in a supersymmetric way by introducing auxiliary gauginos and scalars. We calculate the exact partition function of this Chern-Simons theory by using the localization technique. Thus, we obtain the quantum gravity partition function, assuming that it can be obtained nonperturbatively by summing over partition functions of the Chern-Simons theory on topologically different manifolds. The resultant partition function is modular invariant, and, in the case in which the central charge is expected to be 24, it is the J function, predicted by Witten.

Dynamics in multiple-well Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Nigro, M.; Capuzzi, P.; Cataldo, H. M.; Jezek, D. M.

2018-01-01

We study the dynamics of three-dimensional weakly linked Bose-Einstein condensates using a multimode model with an effective interaction parameter. The system is confined by a ring-shaped four-well trapping potential. By constructing a two-mode Hamiltonian in a reduced highly symmetric phase space, we examine the periodic orbits and calculate their time periods both in the self-trapping and Josephson regimes. The dynamics in the vicinity of the reduced phase space is investigated by means of a Floquet multiplier analysis, finding regions of different linear stability and analyzing their implications on the exact dynamics. The numerical exploration in an extended region of the phase space demonstrates that two-mode tools can also be useful for performing a partition of the space in different regimes. Comparisons with Gross-Pitaevskii simulations confirm these findings and emphasize the importance of properly determining the effective on-site interaction parameter governing the multimode dynamics.

QSAR modeling of flotation collectors using principal components extracted from topological indices.

PubMed

Natarajan, R; Nirdosh, Inderjit; Basak, Subhash C; Mills, Denise R

2002-01-01

Several topological indices were calculated for substituted-cupferrons that were tested as collectors for the froth flotation of uranium. The principal component analysis (PCA) was used for data reduction. Seven principal components (PC) were found to account for 98.6% of the variance among the computed indices. The principal components thus extracted were used in stepwise regression analyses to construct regression models for the prediction of separation efficiencies (Es) of the collectors. A two-parameter model with a correlation coefficient of 0.889 and a three-parameter model with a correlation coefficient of 0.913 were formed. PCs were found to be better than partition coefficient to form regression equations, and inclusion of an electronic parameter such as Hammett sigma or quantum mechanically derived electronic charges on the chelating atoms did not improve the correlation coefficient significantly. The method was extended to model the separation efficiencies of mercaptobenzothiazoles (MBT) and aminothiophenols (ATP) used in the flotation of lead and zinc ores, respectively. Five principal components were found to explain 99% of the data variability in each series. A three-parameter equation with correlation coefficient of 0.985 and a two-parameter equation with correlation coefficient of 0.926 were obtained for MBT and ATP, respectively. The amenability of separation efficiencies of chelating collectors to QSAR modeling using PCs based on topological indices might lead to the selection of collectors for synthesis and testing from a virtual database.

Dual little strings and their partition functions

NASA Astrophysics Data System (ADS)

Bastian, Brice; Hohenegger, Stefan; Iqbal, Amer; Rey, Soo-Jong

2018-05-01

We study the topological string partition function of a class of toric, double elliptically fibered Calabi-Yau threefolds XN ,M at a generic point in the Kähler moduli space. These manifolds engineer little string theories in five dimensions or lower and are dual to stacks of M5-branes probing a transverse orbifold singularity. Using the refined topological vertex formalism, we explicitly calculate a generic building block which allows us to compute the topological string partition function of XN ,M as a series expansion in different Kähler parameters. Using this result, we give further explicit proof for a duality found previously in the literature, which relates XN ,M˜XN',M' for N M =N'M' and gcd (N ,M )=gcd (N',M') .

High-performance parallel analysis of coupled problems for aircraft propulsion

NASA Technical Reports Server (NTRS)

Felippa, C. A.; Farhat, C.; Lanteri, S.; Gumaste, U.; Ronaghi, M.

1994-01-01

Applications are described of high-performance parallel, computation for the analysis of complete jet engines, considering its multi-discipline coupled problem. The coupled problem involves interaction of structures with gas dynamics, heat conduction and heat transfer in aircraft engines. The methodology issues addressed include: consistent discrete formulation of coupled problems with emphasis on coupling phenomena; effect of partitioning strategies, augmentation and temporal solution procedures; sensitivity of response to problem parameters; and methods for interfacing multiscale discretizations in different single fields. The computer implementation issues addressed include: parallel treatment of coupled systems; domain decomposition and mesh partitioning strategies; data representation in object-oriented form and mapping to hardware driven representation, and tradeoff studies between partitioning schemes and fully coupled treatment.

Sorption of organic gases in a furnished room

NASA Astrophysics Data System (ADS)

Singer, Brett C.; Revzan, Kenneth L.; Hotchi, Toshifumi; Hodgson, Alfred T.; Brown, Nancy J.

We present experimental data and semi-empirical models describing the sorption of organic gases in a simulated indoor residential environment. Two replicate experiments were conducted with 20 volatile organic compounds (VOCs) in a 50-m 3 room finished with painted wallboard, carpet and cushion, draperies and furnishings. The VOCs span a wide volatility range and include ten hazardous air pollutants. VOCs were introduced to the static chamber as a pulse and their gas-phase concentrations were measured during a net adsorption period and a subsequent net desorption period. Three sorption models were fit to the measured concentrations for each compound to determine the simplest formulation needed to adequately describe the observed behavior. Sorption parameter values were determined by fitting the models to adsorption period data then checked by comparing measured and predicted behavior during desorption. The adequacy of each model was evaluated using a goodness of fit parameter calculated for each period. Results indicate that sorption usually does not greatly affect indoor concentrations of methyl- tert-butyl ether, 2-butanone, isoprene and benzene. In contrast, sorption appears to be a relevant indoor process for many of the VOCs studied, including C 8-C 10 aromatic hydrocarbons (HC), terpenes, and pyridine. These compounds sorbed at rates close to typical residential air change rates and exhibited substantial sorptive partitioning at equilibrium. Polycyclic aromatic HCs, aromatic alcohols, ethenylpyridine and nicotine initially adsorbed to surfaces at rates of 1.5->6 h -1 and partitioned 95->99% in the sorbed phase at equilibrium.

Dimensionally regularized Tsallis' statistical mechanics and two-body Newton's gravitation

NASA Astrophysics Data System (ADS)

Zamora, J. D.; Rocca, M. C.; Plastino, A.; Ferri, G. L.

2018-05-01

Typical Tsallis' statistical mechanics' quantifiers like the partition function and the mean energy exhibit poles. We are speaking of the partition function Z and the mean energy 〈 U 〉 . The poles appear for distinctive values of Tsallis' characteristic real parameter q, at a numerable set of rational numbers of the q-line. These poles are dealt with dimensional regularization resources. The physical effects of these poles on the specific heats are studied here for the two-body classical gravitation potential.

Buoyant production and consumption of turbulence kinetic energy in cloud-topped mixed layers

NASA Technical Reports Server (NTRS)

Randall, D. A.

1984-01-01

It is pointed out that studies of the entraining planetary boundary layer (PBL) have generally emphasized the role of buoyancy fluxes in driving entrainment. The buoyancy flux is proportional to the rate of conversion of the potential energy of the mean flow into the kinetic energy of the turbulence. It is not unusual for conversion to proceed in both directions simultaneously. This occurs, for instance, in both clear and cloudy convective mixed layers which are capped by inversions. A partitioning of the net conversion into positive parts, generating turbulence kinetic energy (TKE), and negative parts (TKE-consuming), would make it possible to include the positive part in the gross production rate, and closure would be achieved. Three different approaches to partitioning have been proposed. The present investigation is concerned with a comparison of the three partitioning theories. Particular attention is given to the cloud-topped mixed layer because in this case the differences between two partitioning approaches are most apparent.

Air Traffic Sector Configuration Change Frequency

NASA Technical Reports Server (NTRS)

Chatterji, Gano Broto; Drew, Michael

2009-01-01

Several techniques for partitioning airspace have been developed in the literature. The question of whether a region of airspace created by such methods can be used with other days of traffic, and the number of times a different partition is needed during the day is examined in this paper. Both these aspects are examined for the Fort Worth Center airspace sectors. A Mixed Integer Linear Programming method is used with actual air traffic data of ten high-volume low-weather-delay days for creating sectors. Nine solutions were obtained for each two-hour period of the day by partitioning the center airspace into two through 18 sectors in steps of two sectors. Actual track-data were played back with the generated partitions for creating histograms of the traffic-counts. The best partition for each two-hour period was then identified based on the nine traffic-count distributions. Numbers of sectors in such partitions were analyzed to determine the number of times a different configuration is needed during the day. One to three partitions were selected for the 24-hour period, and traffic data from ten days were played back to test if the traffic-counts stayed below the threshold values associated with these partitions. Results show that these partitions are robust and can be used for longer durations than they were designed for

Evolution of a mini-scale biphasic dissolution model: Impact of model parameters on partitioning of dissolved API and modelling of in vivo-relevant kinetics.

PubMed

Locher, Kathrin; Borghardt, Jens M; Frank, Kerstin J; Kloft, Charlotte; Wagner, Karl G

2016-08-01

Biphasic dissolution models are proposed to have good predictive power for the in vivo absorption. The aim of this study was to improve our previously introduced mini-scale dissolution model to mimic in vivo situations more realistically and to increase the robustness of the experimental model. Six dissolved APIs (BCS II) were tested applying the improved mini-scale biphasic dissolution model (miBIdi-pH-II). The influence of experimental model parameters including various excipients, API concentrations, dual paddle and its rotation speed was investigated. The kinetics in the biphasic model was described applying a one- and four-compartment pharmacokinetic (PK) model. The improved biphasic dissolution model was robust related to differing APIs and excipient concentrations. The dual paddle guaranteed homogenous mixing in both phases; the optimal rotation speed was 25 and 75rpm for the aqueous and the octanol phase, respectively. A one-compartment PK model adequately characterised the data of fully dissolved APIs. A four-compartment PK model best quantified dissolution, precipitation, and partitioning also of undissolved amounts due to realistic pH profiles. The improved dissolution model is a powerful tool for investigating the interplay between dissolution, precipitation and partitioning of various poorly soluble APIs (BCS II). In vivo-relevant PK parameters could be estimated applying respective PK models. Copyright © 2016 Elsevier B.V. All rights reserved.

Stochasticity of convection in Giga-LES data

NASA Astrophysics Data System (ADS)

De La Chevrotière, Michèle; Khouider, Boualem; Majda, Andrew J.

2016-09-01

The poor representation of tropical convection in general circulation models (GCMs) is believed to be responsible for much of the uncertainty in the predictions of weather and climate in the tropics. The stochastic multicloud model (SMCM) was recently developed by Khouider et al. (Commun Math Sci 8(1):187-216, 2010) to represent the missing variability in GCMs due to unresolved features of organized tropical convection. The SMCM is based on three cloud types (congestus, deep and stratiform), and transitions between these cloud types are formalized in terms of probability rules that are functions of the large-scale environment convective state and a set of seven arbitrary cloud timescale parameters. Here, a statistical inference method based on the Bayesian paradigm is applied to estimate these key cloud timescales from the Giga-LES dataset, a 24-h large-eddy simulation (LES) of deep tropical convection (Khairoutdinov et al. in J Adv Model Earth Syst 1(12), 2009) over a domain comparable to a GCM gridbox. A sequential learning strategy is used where the Giga-LES domain is partitioned into a few subdomains, and atmospheric time series obtained on each subdomain are used to train the Bayesian procedure incrementally. Convergence of the marginal posterior densities for all seven parameters is demonstrated for two different grid partitions, and sensitivity tests to other model parameters are also presented. A single column model simulation using the SMCM parameterization with the Giga-LES inferred parameters reproduces many important statistical features of the Giga-LES run, without any further tuning. In particular it exhibits intermittent dynamical behavior in both the stochastic cloud fractions and the large scale dynamics, with periods of dry phases followed by a coherent sequence of congestus, deep, and stratiform convection, varying on timescales of a few hours consistent with the Giga-LES time series. The chaotic variations of the cloud area fractions were captured fairly well both qualitatively and quantitatively demonstrating the stochastic nature of convection in the Giga-LES simulation.

Implementation and Characterization of Three-Dimensional Particle-in-Cell Codes on Multiple-Instruction-Multiple-Data Massively Parallel Supercomputers

NASA Technical Reports Server (NTRS)

Lyster, P. M.; Liewer, P. C.; Decyk, V. K.; Ferraro, R. D.

1995-01-01

A three-dimensional electrostatic particle-in-cell (PIC) plasma simulation code has been developed on coarse-grain distributed-memory massively parallel computers with message passing communications. Our implementation is the generalization to three-dimensions of the general concurrent particle-in-cell (GCPIC) algorithm. In the GCPIC algorithm, the particle computation is divided among the processors using a domain decomposition of the simulation domain. In a three-dimensional simulation, the domain can be partitioned into one-, two-, or three-dimensional subdomains ("slabs," "rods," or "cubes") and we investigate the efficiency of the parallel implementation of the push for all three choices. The present implementation runs on the Intel Touchstone Delta machine at Caltech; a multiple-instruction-multiple-data (MIMD) parallel computer with 512 nodes. We find that the parallel efficiency of the push is very high, with the ratio of communication to computation time in the range 0.3%-10.0%. The highest efficiency (> 99%) occurs for a large, scaled problem with 64(sup 3) particles per processing node (approximately 134 million particles of 512 nodes) which has a push time of about 250 ns per particle per time step. We have also developed expressions for the timing of the code which are a function of both code parameters (number of grid points, particles, etc.) and machine-dependent parameters (effective FLOP rate, and the effective interprocessor bandwidths for the communication of particles and grid points). These expressions can be used to estimate the performance of scaled problems--including those with inhomogeneous plasmas--to other parallel machines once the machine-dependent parameters are known.

EEG amplitude modulation analysis for semi-automated diagnosis of Alzheimer's disease

NASA Astrophysics Data System (ADS)

Falk, Tiago H.; Fraga, Francisco J.; Trambaiolli, Lucas; Anghinah, Renato

2012-12-01

Recent experimental evidence has suggested a neuromodulatory deficit in Alzheimer's disease (AD). In this paper, we present a new electroencephalogram (EEG) based metric to quantitatively characterize neuromodulatory activity. More specifically, the short-term EEG amplitude modulation rate-of-change (i.e., modulation frequency) is computed for five EEG subband signals. To test the performance of the proposed metric, a classification task was performed on a database of 32 participants partitioned into three groups of approximately equal size: healthy controls, patients diagnosed with mild AD, and those with moderate-to-severe AD. To gauge the benefits of the proposed metric, performance results were compared with those obtained using EEG spectral peak parameters which were recently shown to outperform other conventional EEG measures. Using a simple feature selection algorithm based on area-under-the-curve maximization and a support vector machine classifier, the proposed parameters resulted in accuracy gains, relative to spectral peak parameters, of 21.3% when discriminating between the three groups and by 50% when mild and moderate-to-severe groups were merged into one. The preliminary findings reported herein provide promising insights that automated tools may be developed to assist physicians in very early diagnosis of AD as well as provide researchers with a tool to automatically characterize cross-frequency interactions and their changes with disease.

High throughput screening: an in silico solubility parameter approach for lipids and solvents in SLN preparations.

PubMed

Shah, Malay; Agrawal, Yadvendra

2013-01-01

The present paper describes an in silico solubility behavior of drug and lipids, an essential screening study in preparation of solid lipid nanoparticles (SLN). Ciprofloxacin HCl was selected as a model drug along with 11 lipids and 5 organic solvents. In silico miscibility study of drug/lipid/solvent was performed using Hansen solubility parameter approach calculated by group contribution method of Van Krevelen and Hoftyzer. Predicted solubility was validated by determining solubility of lipids in various solvent at different temperature range, while miscibility of drug in lipids was determined by apparent solubility study and partition experiment. The presence of oxygen and OH functionality increases the polarity and hydrogen bonding possibilities of the compound which has reflected the highest solubility parameter values for Geleol and Capmul MCM C8. Ethyl acetate, Geleol and Capmul MCM C8 was identified as suitable organic solvent, solid lipid and liquid lipid respectively based on a solubility parameter approach which was in agreement with the result of an apparent solubility study and partition coefficient. These works demonstrate the validity of solubility parameter approach and provide a feasible predictor to the rational selection of excipients in designing SLN formulation.

Disordered λ φ4+ρ φ6 Landau-Ginzburg model

NASA Astrophysics Data System (ADS)

Diaz, R. Acosta; Svaiter, N. F.; Krein, G.; Zarro, C. A. D.

2018-03-01

We discuss a disordered λ φ4+ρ φ6 Landau-Ginzburg model defined in a d -dimensional space. First we adopt the standard procedure of averaging the disorder-dependent free energy of the model. The dominant contribution to this quantity is represented by a series of the replica partition functions of the system. Next, using the replica-symmetry ansatz in the saddle-point equations, we prove that the average free energy represents a system with multiple ground states with different order parameters. For low temperatures we show the presence of metastable equilibrium states for some replica fields for a range of values of the physical parameters. Finally, going beyond the mean-field approximation, the one-loop renormalization of this model is performed, in the leading-order replica partition function.

Multiple Attribute Group Decision-Making Methods Based on Trapezoidal Fuzzy Two-Dimensional Linguistic Partitioned Bonferroni Mean Aggregation Operators.

PubMed

Yin, Kedong; Yang, Benshuo; Li, Xuemei

2018-01-24

In this paper, we investigate multiple attribute group decision making (MAGDM) problems where decision makers represent their evaluation of alternatives by trapezoidal fuzzy two-dimensional uncertain linguistic variable. To begin with, we introduce the definition, properties, expectation, operational laws of trapezoidal fuzzy two-dimensional linguistic information. Then, to improve the accuracy of decision making in some case where there are a sort of interrelationship among the attributes, we analyze partition Bonferroni mean (PBM) operator in trapezoidal fuzzy two-dimensional variable environment and develop two operators: trapezoidal fuzzy two-dimensional linguistic partitioned Bonferroni mean (TF2DLPBM) aggregation operator and trapezoidal fuzzy two-dimensional linguistic weighted partitioned Bonferroni mean (TF2DLWPBM) aggregation operator. Furthermore, we develop a novel method to solve MAGDM problems based on TF2DLWPBM aggregation operator. Finally, a practical example is presented to illustrate the effectiveness of this method and analyses the impact of different parameters on the results of decision-making.

In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force

NASA Astrophysics Data System (ADS)

Menichetti, Roberto; Kanekal, Kiran H.; Kremer, Kurt; Bereau, Tristan

2017-09-01

The partitioning of small molecules in cell membranes—a key parameter for pharmaceutical applications—typically relies on experimentally available bulk partitioning coefficients. Computer simulations provide a structural resolution of the insertion thermodynamics via the potential of mean force but require significant sampling at the atomistic level. Here, we introduce high-throughput coarse-grained molecular dynamics simulations to screen thermodynamic properties. This application of physics-based models in a large-scale study of small molecules establishes linear relationships between partitioning coefficients and key features of the potential of mean force. This allows us to predict the structure of the insertion from bulk experimental measurements for more than 400 000 compounds. The potential of mean force hereby becomes an easily accessible quantity—already recognized for its high predictability of certain properties, e.g., passive permeation. Further, we demonstrate how coarse graining helps reduce the size of chemical space, enabling a hierarchical approach to screening small molecules.

Multiple Attribute Group Decision-Making Methods Based on Trapezoidal Fuzzy Two-Dimensional Linguistic Partitioned Bonferroni Mean Aggregation Operators

PubMed Central

Yin, Kedong; Yang, Benshuo

2018-01-01

In this paper, we investigate multiple attribute group decision making (MAGDM) problems where decision makers represent their evaluation of alternatives by trapezoidal fuzzy two-dimensional uncertain linguistic variable. To begin with, we introduce the definition, properties, expectation, operational laws of trapezoidal fuzzy two-dimensional linguistic information. Then, to improve the accuracy of decision making in some case where there are a sort of interrelationship among the attributes, we analyze partition Bonferroni mean (PBM) operator in trapezoidal fuzzy two-dimensional variable environment and develop two operators: trapezoidal fuzzy two-dimensional linguistic partitioned Bonferroni mean (TF2DLPBM) aggregation operator and trapezoidal fuzzy two-dimensional linguistic weighted partitioned Bonferroni mean (TF2DLWPBM) aggregation operator. Furthermore, we develop a novel method to solve MAGDM problems based on TF2DLWPBM aggregation operator. Finally, a practical example is presented to illustrate the effectiveness of this method and analyses the impact of different parameters on the results of decision-making. PMID:29364849

Fermentation, degradation and microbial nitrogen partitioning for three forage colour phenotypes within anthocyanidin-accumulating Lc-alfalfa progeny.

PubMed

Jonker, Arjan; Gruber, Margaret Y; Wang, Yuxi; Narvaez, Nelmy; Coulman, Bruce; McKinnon, John J; Christensen, David A; Azarfar, Arash; Yu, Peiqiang

2012-08-30

Alfalfa has the disadvantage of having a rapid initial rate of protein degradation, which results in pasture bloat, low efficiency of protein utilisation and excessive nitrogen (N) pollution into the environment for cattle. Introducing a gene that stimulates the accumulation of monomeric/polymeric anthocyanidins might reduce the ruminal protein degradation rate (by fixing protein and/or direct interaction with microbes) and additionally reduce methane emission. The objectives of this study were to evaluate in vitro fermentation, degradation and microbial N partitioning of three forage colour phenotypes (green, light purple-green (LPG) and purple-green (PG)) within newly developed Lc-progeny and to compare them with those of parental green non-transgenic (NT) alfalfa. PG-Lc accumulated more anthocyanidin compared with Green-Lc (P < 0.05), with LPG-Lc intermediate. Volatile fatty acids and potentially degradable dry matter (DM) and N were similar among the four phenotypes. Gas, methane and ammonia accumulation rates were slower for the two purple-Lc phenotypes compared with NT-alfalfa (P < 0.05), while Green-Lc was intermediate. Effective degradable DM and N were lower in the three Lc-phenotypes (P < 0.05) compared with NT-alfalfa. Anthocyanidin concentration was negatively correlated (P < 0.05) with gas and methane production rates and effective degradability of DM and N. The Lc-alfalfa phenotypes accumulated anthocyanidin. Fermentation and degradation parameters indicated a reduced rate of fermentation and effective degradability for both purple anthocyanidin-accumulating Lc-alfalfa phenotypes compared with NT-alfalfa. Copyright © 2012 Society of Chemical Industry.

Evaluation of estimation methods for organic carbon normalized sorption coefficients

USGS Publications Warehouse

Baker, James R.; Mihelcic, James R.; Luehrs, Dean C.; Hickey, James P.

1997-01-01

A critically evaluated set of 94 soil water partition coefficients normalized to soil organic carbon content (Koc) is presented for 11 classes of organic chemicals. This data set is used to develop and evaluate Koc estimation methods using three different descriptors. The three types of descriptors used in predicting Koc were octanol/water partition coefficient (Kow), molecular connectivity (mXt) and linear solvation energy relationships (LSERs). The best results were obtained estimating Koc from Kow, though a slight improvement in the correlation coefficient was obtained by using a two-parameter regression with Kow and the third order difference term from mXt. Molecular connectivity correlations seemed to be best suited for use with specific chemical classes. The LSER provided a better fit than mXt but not as good as the correlation with Koc. The correlation to predict Koc from Kow was developed for 72 chemicals; log Koc = 0.903* log Kow + 0.094. This correlation accounts for 91% of the variability in the data for chemicals with log Kow ranging from 1.7 to 7.0. The expression to determine the 95% confidence interval on the estimated Koc is provided along with an example for two chemicals of different hydrophobicity showing the confidence interval of the retardation factor determined from the estimated Koc. The data showed that Koc is not likely to be applicable for chemicals with log Kow < 1.7. Finally, the Koc correlation developed using Kow as a descriptor was compared with three nonclass-specific correlations and two 'commonly used' class-specific correlations to determine which method(s) are most suitable.

On the Failure of Correlating Partitioned Electrostatic Surface Potentials Using Bader’s Atoms-in-Molecules Theory to Impact Sensitivities

DTIC Science & Technology

2013-04-01

atoms labeled. ......................................................................................25 Figure A-15. Picric acid with atoms labeled...217 Table A-47. DATB atom specific Politzer parameters using PBE/6-31G**..............................218 Table A-48. Picric acid atom specific...weighted atom specific Politzer parameters using PBE/6-31G**. .....272 Table A-96. Picric acid area weighted atom specific Politzer parameters using PBE

Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

PubMed

Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

2017-02-01

This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R824793)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, efflore...

Diffusion studies on permeable nitroxyl spin probe through lipid bilayer membrane

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

Benial, A. Milton Franklin; Meenakumari, V.; Ichikawa, Kazuhiro

2014-04-24

Electron spin resonance (ESR) studies were carried out for 2mM {sup 14}N labeled deutrated permeable 3- methoxycarbonyl-2,2,5,5-tetramethyl-pyrrolidine-1-oxyl (MC-PROXYL) in pure water, 1 mM, 2 mM, 3 mM and 4 mM concentration of MC-PROXYL in 300 mM concentration of liposomal solution by using a L-band ESR spectrometer. The ESR parameters such as linewidth, hyperfine coupling constant, g-factor, partition parameter and permeability were reported. The partition parameter and permeability values indicate the maximum spin distribution in the lipid phase at 2 mM concentration. This study illustrates that ESR can be used to differentiate between the intra and extra-membrane water by loading themore » liposome vesicles with a lipid-permeable nitroxyl spin probe. From the ESR results, the radical concentration was optimized as 2 mM in liposomal solution for ESR phantom studies and experiments.« less

Effect of Strain, Region, and Tissue Composition on Glucose Partitioning in Meniscus Fibrocartilage.

PubMed

Kleinhans, Kelsey L; Jackson, Alicia R

2017-03-01

A nearly avascular tissue, the knee meniscus relies on diffusive transport for nutritional supply to cells. Nutrient transport depends on solute partitioning in the tissue, which governs the amount of nutrients that can enter a tissue. The purpose of the present study was to investigate the effects of mechanical strain, tissue region, and tissue composition on the partition coefficient of glucose in meniscus fibrocartilage. A simple partitioning experiment was employed to measure glucose partitioning in porcine meniscus tissues from two regions (horn and central), from both meniscal components (medial and lateral), and at three levels of compression (0%, 10%, and 20%). Partition coefficient values were correlated to strain level, water volume fraction, and glycosaminoglycan (GAG) content of tissue specimens. Partition coefficient values ranged from 0.47 to 0.91 (n = 48). Results show that glucose partition coefficient is significantly (p < 0.001) affected by compression, decreasing with increasing strain. Furthermore, we did not find a statistically significant effect of tissue when comparing medial versus lateral (p = 0.181) or when comparing central and horn regions (p = 0.837). There were significant positive correlations between tissue water volume fraction and glucose partitioning for all groups. However, the correlation between GAG content and partitioning was only significant in the lateral horn group. Determining how glucose partitioning is affected by tissue composition and loading is necessary for understanding nutrient availability and related tissue health and/or degeneration. Therefore, this study is important for better understanding the transport and nutrition-related mechanisms of meniscal degeneration.

Investigation of the seismic resistance of interior building partitions, phase 1

NASA Astrophysics Data System (ADS)

Anderson, R. W.; Yee, Y. C.; Savulian, G.; Barclay, B.; Lee, G.

1981-02-01

The effective participation of wood-framed interior shear wall partitions when determining the ultimate resistance capacity of two- and three-story masonry apartment buildings to seismic loading was investigated. Load vs. deflection tests were performed on 8 ft by 8 ft wall panel specimens constructed of four different facing materials, including wood lath and plaster, gypsum lath and plaster, and gypsum wallboard with joints placed either horizontally or vertically. The wood lath and plaster construction is found to be significantly stronger and stiffer than the other three specimens. Analyses of the test panels using finite element methods to predict their static resistance characteristics indicates that the facing material acts as the primary shear-resisting structural element. Resistance of shear wall partitions to lateral loads was assessed.

A law of order estimation and leading-order terms for a family of averaged quantities on a multibaker chain system

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

Ishida, Hideshi, E-mail: ishida@me.es.osaka-u.ac.jp

2014-06-15

In this study, a family of local quantities defined on each partition and its averaging on a macroscopic small region, site, are defined on a multibaker chain system. On its averaged quantities, a law of order estimation in the bulk system is proved, making it possible to estimate the order of the quantities with respect to the representative partition scale parameter Δ. Moreover, the form of the leading-order terms of the averaged quantities is obtained, and the form enables us to have the macroscopic quantity in the continuum limit, as Δ → 0, and to confirm its partitioning independency. Thesemore » deliverables fully explain the numerical results obtained by Ishida, consistent with the irreversible thermodynamics.« less

The swiss army knife of job submission tools: grid-control

NASA Astrophysics Data System (ADS)

Stober, F.; Fischer, M.; Schleper, P.; Stadie, H.; Garbers, C.; Lange, J.; Kovalchuk, N.

2017-10-01

grid-control is a lightweight and highly portable open source submission tool that supports all common workflows in high energy physics (HEP). It has been used by a sizeable number of HEP analyses to process tasks that sometimes consist of up to 100k jobs. grid-control is built around a powerful plugin and configuration system, that allows users to easily specify all aspects of the desired workflow. Job submission to a wide range of local or remote batch systems or grid middleware is supported. Tasks can be conveniently specified through the parameter space that will be processed, which can consist of any number of variables and data sources with complex dependencies on each other. Dataset information is processed through a configurable pipeline of dataset filters, partition plugins and partition filters. The partition plugins can take the number of files, size of the work units, metadata or combinations thereof into account. All changes to the input datasets or variables are propagated through the processing pipeline and can transparently trigger adjustments to the parameter space and the job submission. While the core functionality is completely experiment independent, full integration with the CMS computing environment is provided by a small set of plugins.

Measurements of octanol-air partition coefficients, vapor pressures and vaporization enthalpies of the (E) and (Z) isomers of the 2-ethylhexyl 4-methoxycinnamate as parameters of environmental impact assessment.

PubMed

Pegoraro, César N; Chiappero, Malisa S; Montejano, Hernán A

2015-11-01

2-Ethylhexyl 4-methoxycinnamate is one of the UVB blocking agents more widely used in a variety of industrial fields. There are more than one hundred industrial suppliers worldwide. Given the enormous annual consumption of octinoxate, problems that arise due to the accumulation of this compound in nature should be taken into consideration. The GC-RT was used in this work with the aim of determining the vapor pressure, enthalpies of vaporization and octanol-air partition coefficient, for the BBP, DOP, E- and Z-EHMC esters. The results showed that Z-EHMC is almost five times more volatile than E-EHMC. Moreover, BBP, Z-EHMC and E-EHMC can be classified as substances with a relatively low mobility since they lie within the range of 810 and log(PL/Pa)<-4, therefore, a low mobility can be expected. From these parameters, their particle-bound fraction and gas-particle partition coefficient were also derived. Copyright © 2015 Elsevier Ltd. All rights reserved.

Biomonitoring polycyclic aromatic hydrocarbons by Salix matsudana leaves: A comparison with the relevant air content and evaluation of environmental parameter effects

NASA Astrophysics Data System (ADS)

Zhao, Xiangai; He, Miao; Shang, Haibo; Yu, Hongling; Wang, Hao; Li, Huijie; Piao, Jingyi; Quinto, Maurizio; Li, Donghao

2018-05-01

Studies on seasonal distribution characteristics of polycyclic aromatic hydrocarbons (PAHs) in Salix matsudana leaves covering its annual life cycle were carried out in order to evaluate plant leaf response sensitivity to air pollution. Salix matsudana leaves were collected throughout different development phases of plant leaf inclusive of bud break to fallen leaves, covering from spring (May) to autumn (November). Simultaneously, particle and gas samples were collected using a high volume air sampler. Seven different PAHs were determined simultaneously in these samples. The temperature dependence of the partitioning of PAHs in air and plant leaves was investigated and the results were incorporated into a mathematical model. The measured plant/air partition coefficients have been found to be exponentially proportional to the reciprocal temperature, in agreement with theoretical expectations. Furthermore, in order to define the influence of different parameters on PAH adsorption on plant leaves, area and lipid leaf content were also measured. Results demonstrated that temperature plays a very important role in PAHs partitioning and that this value should be carefully considered during sampling, in order to obtain the best correlation between PAHs concentration in air and leaves.

The partitioning of heavy metals in incineration of sludges and waste in a bubbling fluidized bed 2. Interpretation of results with a conceptual model.

PubMed

Toledo, José M; Corella, José; Corella, Luis M

2005-11-11

This work addresses the behavior, fate and/or partitioning of six targeted (Cd, Pb, Cr, Cu, Zn and Ni) heavy metals (HMs) in the incineration of sludges and waste in a bubbling fluidized bed (BFB) of 15 cm i.d. and 5.2m high followed by a filter chamber operated at 750-760 degrees C with a commercial ceramic filter. This paper presents three different things: (1) an in depth review of the published work relating to the problem of partitioning of the HMs in BFBs, (2) some more experimental incineration tests regarding the influence of the temperature of the bed of the BFB and the effect of the chlorine content in the feedstock on the partitioning of the HMs, and (3) the modelling of the partitioning of the HMs in the exit flows: bottom ash, coarse fly ashes, fine fly ash and vapour phase. The partitioning of the HMs is governed by fluid dynamic principles together with the kinetics of the diffusion of the HMs inside the ash particles and the kinetics of the reactions between the HMs and the components of the matrix of the ash. Some thermodynamic predictions do not fit the results from the BFB incinerator well enough because equilibria are not reached in at least three exit ash flows: coarse fly ash, fine fly ash and submicron particles. The residence time of these ash particles in these type of incinerators is very short and most of the HMs have no time to diffuse out of the ash particle. Finally, an examination was made on how in the ceramic hot filter the partition coefficients for the HMs increased, mainly for Cd and Pb, when the Cl-content in the feedstock was increased.

Evaluating the Community Land Model in a pine stand with shading manipulations and 13CO 2 labeling

DOE PAGES

Mao, Jiafu; Ricciuto, Daniel M.; Thornton, Peter E.; ...

2016-02-03

Carbon partitioning and flow through ecosystems regulates land surface atmosphere CO 2 exchange and thus is a key, albeit uncertain component of mechanistic models. The Partitioning in Trees and Soil (PiTS) experiment-model project tracked C partitioning through a young Pinus taeda stand following pulse-labeling with 13CO 2 and two levels of shading. The field component of this project provided process-oriented data that was used to evaluate and improve terrestrial biosphere model simulations of rapid shifts in carbon partitioning and hydrological dynamics under varying environmental conditions. Here we tested the performance of the Community Land Model version 4 (CLM4) in capturingmore » short-term carbon and water dynamics in relation to manipulative shading treatments, and the timing and magnitude of carbon fluxes through various compartments of the ecosystem. To constrain CLM4 to closely simulate pretreatment conditions, we calibrated select model parameters with the pretreatment observational data. Compared to CLM4 simulations with default parameters, CLM4 with calibrated model parameters was better able to simulate pretreatment vegetation carbon pools, light response curves, and other initial states and fluxes of carbon and water. Over a 3-week treatment period, the calibrated CLM4 generally reproduced the impacts of shading on average soil moisture at 15-95 cm depth, transpiration, relative change in stem carbon, and soil CO 2 efflux rate, although some discrepancies in the estimation of magnitudes and temporal evolutions existed. CLM4, however, was not able to track the progression of the 13CO 2 label from the atmosphere through foliage, phloem, roots or surface soil CO 2 efflux, even when optimized model parameters were used. This model bias arises, in part, from the lack of a short-term non-structural carbohydrate storage pool and progressive timing of within-plant transport, thus indicating a need for future work to improve the allocation routines in CLM4. Overall, these types of detailed evaluations of CLM4, paired with intensive field manipulations, can help to identify model strengths and weaknesses, model uncertainties, and additional observations necessary for future model development.« less

Managing Network Partitions in Structured P2P Networks

NASA Astrophysics Data System (ADS)

Shafaat, Tallat M.; Ghodsi, Ali; Haridi, Seif

Structured overlay networks form a major class of peer-to-peer systems, which are touted for their abilities to scale, tolerate failures, and self-manage. Any long-lived Internet-scale distributed system is destined to face network partitions. Consequently, the problem of network partitions and mergers is highly related to fault-tolerance and self-management in large-scale systems. This makes it a crucial requirement for building any structured peer-to-peer systems to be resilient to network partitions. Although the problem of network partitions and mergers is highly related to fault-tolerance and self-management in large-scale systems, it has hardly been studied in the context of structured peer-to-peer systems. Structured overlays have mainly been studied under churn (frequent joins/failures), which as a side effect solves the problem of network partitions, as it is similar to massive node failures. Yet, the crucial aspect of network mergers has been ignored. In fact, it has been claimed that ring-based structured overlay networks, which constitute the majority of the structured overlays, are intrinsically ill-suited for merging rings. In this chapter, we motivate the problem of network partitions and mergers in structured overlays. We discuss how a structured overlay can automatically detect a network partition and merger. We present an algorithm for merging multiple similar ring-based overlays when the underlying network merges. We examine the solution in dynamic conditions, showing how our solution is resilient to churn during the merger, something widely believed to be difficult or impossible. We evaluate the algorithm for various scenarios and show that even when falsely detecting a merger, the algorithm quickly terminates and does not clutter the network with many messages. The algorithm is flexible as the tradeoff between message complexity and time complexity can be adjusted by a parameter.

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

Salama, A.; Mikhail, M.

Comprehensive software packages have been developed at the Western Research Centre as tools to help coal preparation engineers analyze, evaluate, and control coal cleaning processes. The COal Preparation Software package (COPS) performs three functions: (1) data handling and manipulation, (2) data analysis, including the generation of washability data, performance evaluation and prediction, density and size modeling, evaluation of density and size partition characteristics and attrition curves, and (3) generation of graphics output. The Separation ChARacteristics Estimation software packages (SCARE) are developed to balance raw density or size separation data. The cases of density and size separation data are considered. Themore » generated balanced data can take the balanced or normalized forms. The scaled form is desirable for direct determination of the partition functions (curves). The raw and generated separation data are displayed in tabular and/or graphical forms. The computer softwares described in this paper are valuable tools for coal preparation plant engineers and operators for evaluating process performance, adjusting plant parameters, and balancing raw density or size separation data. These packages have been applied very successfully in many projects carried out by WRC for the Canadian coal preparation industry. The software packages are designed to run on a personal computer (PC).« less

QSPR models of n-octanol/water partition coefficients and aqueous solubility of halogenated methyl-phenyl ethers by DFT method.

PubMed

Zeng, Xiao-Lan; Wang, Hong-Jun; Wang, Yan

2012-02-01

The possible molecular geometries of 134 halogenated methyl-phenyl ethers were optimized at B3LYP/6-31G(*) level with Gaussian 98 program. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for predicting aqueous solubility (-lgS(w,l)) and n-octanol/water partition coefficient (lgK(ow)) of halogenated methyl-phenyl ethers. The two models achieved in this work both contain three variables: energy of the lowest unoccupied molecular orbital (E(LUMO)), most positive atomic partial charge in molecule (q(+)), and quadrupole moment (Q(yy) or Q(zz)), of which R values are 0.992 and 0.970 respectively, their standard errors of estimate in modeling (SD) are 0.132 and 0.178, respectively. The results of leave-one-out (LOO) cross-validation for training set and validation with external test sets both show that the models obtained exhibited optimum stability and good predictive power. We suggests that two QSPR models derived here can be used to predict S(w,l) and K(ow) accurately for non-tested halogenated methyl-phenyl ethers congeners. Copyright © 2011 Elsevier Ltd. All rights reserved.

Comparison of protocols measuring diffusion and partition coefficients in the stratum corneum.

PubMed

Rothe, H; Obringer, C; Manwaring, J; Avci, C; Wargniez, W; Eilstein, J; Hewitt, N; Cubberley, R; Duplan, H; Lange, D; Jacques-Jamin, C; Klaric, M; Schepky, A; Grégoire, S

2017-07-01

Partition (K) and diffusion (D) coefficients are important to measure for the modelling of skin penetration of chemicals through the stratum corneum (SC). We compared the feasibility of three protocols for the testing of 50 chemicals in our main studies, using three cosmetics-relevant model chemicals with a wide range of logP values. Protocol 1: SC concentration-depth profile using tape-stripping (measures K SC/v and D SC /H SC 2 , where H SC is the SC thickness); Protocol 2A: incubation of isolated SC with chemical (direct measurement of K SC/v only) and Protocol 2B: diffusion through isolated SC mounted on a Franz cell (measures K SC/v and D SC /H SC 2 , and is based on Fick's laws). K SC/v values for caffeine and resorcinol using Protocol 1 and 2B were within 30% of each other, values using Protocol 2A were ~two-fold higher, and all values were within 10-fold of each other. Only indirect determination of K SC/v by Protocol 2B was different from the direct measurement of K SC/v by Protocol 2A and Protocol 1 for 7-EC. The variability of K SC/v for all three chemicals using Protocol 2B was higher compared to Protocol 1 and 2A. D SC /H SC 2 values for the three chemicals were of the same order of magnitude using all three protocols. Additionally, using Protocol 1, there was very little difference between parameters measured in pig and human SC. In conclusion, K SC/v, and D SC values were comparable using different methods. Pig skin might be a good surrogate for human skin for the three chemicals tested. Copyright © 2017 The Authors Journal of Applied Toxicology published by John Wiley & Sons Ltd. Copyright © 2017 The Authors Journal of Applied Toxicology published by John Wiley & Sons Ltd.

Molecular phylogeny of the aquatic beetle family Noteridae (Coleoptera: Adephaga) with an emphasis on data partitioning strategies.

PubMed

Baca, Stephen M; Toussaint, Emmanuel F A; Miller, Kelly B; Short, Andrew E Z

2017-02-01

The first molecular phylogenetic hypothesis for the aquatic beetle family Noteridae is inferred using DNA sequence data from five gene fragments (mitochondrial and nuclear): COI, H3, 16S, 18S, and 28S. Our analysis is the most comprehensive phylogenetic reconstruction of Noteridae to date, and includes 53 species representing all subfamilies, tribes and 16 of the 17 genera within the family. We examine the impact of data partitioning on phylogenetic inference by comparing two different algorithm-based partitioning strategies: one using predefined subsets of the dataset, and another recently introduced method, which uses the k-means algorithm to iteratively divide the dataset into clusters of sites evolving at similar rates across sampled loci. We conducted both maximum likelihood and Bayesian inference analyses using these different partitioning schemes. Resulting trees are strongly incongruent with prior classifications of Noteridae. We recover variant tree topologies and support values among the implemented partitioning schemes. Bayes factors calculated with marginal likelihoods of Bayesian analyses support a priori partitioning over k-means and unpartitioned data strategies. Our study substantiates the importance of data partitioning in phylogenetic inference, and underscores the use of comparative analyses to determine optimal analytical strategies. Our analyses recover Noterini Thomson to be paraphyletic with respect to three other tribes. The genera Suphisellus Crotch and Hydrocanthus Say are also recovered as paraphyletic. Following the results of the preferred partitioning scheme, we here propose a revised classification of Noteridae, comprising two subfamilies, three tribes and 18 genera. The following taxonomic changes are made: Notomicrinae sensu n. (= Phreatodytinae syn. n.) is expanded to include the tribe Phreatodytini; Noterini sensu n. (= Neohydrocoptini syn. n., Pronoterini syn. n., Tonerini syn. n.) is expanded to include all genera of the Noterinae; The genus Suphisellus Crotch is expanded to include species of Pronoterus Sharp syn. n.; and the former subgenus Sternocanthus Guignot stat. rev. is resurrected from synonymy and elevated to genus rank. Copyright © 2016 Elsevier Inc. All rights reserved.

Partitioning of Alkali Metal Salts and Boric Acid from Aqueous Phase into the Polyamide Active Layers of Reverse Osmosis Membranes.

PubMed

Wang, Jingbo; Kingsbury, Ryan S; Perry, Lamar A; Coronell, Orlando

2017-02-21

The partition coefficient of solutes into the polyamide active layer of reverse osmosis (RO) membranes is one of the three membrane properties (together with solute diffusion coefficient and active layer thickness) that determine solute permeation. However, no well-established method exists to measure solute partition coefficients into polyamide active layers. Further, the few studies that measured partition coefficients for inorganic salts report values significantly higher than one (∼3-8), which is contrary to expectations from Donnan theory and the observed high rejection of salts. As such, we developed a benchtop method to determine solute partition coefficients into the polyamide active layers of RO membranes. The method uses a quartz crystal microbalance (QCM) to measure the change in the mass of the active layer caused by the uptake of the partitioned solutes. The method was evaluated using several inorganic salts (alkali metal salts of chloride) and a weak acid of common concern in water desalination (boric acid). All partition coefficients were found to be lower than 1, in general agreement with expectations from Donnan theory. Results reported in this study advance the fundamental understanding of contaminant transport through RO membranes, and can be used in future studies to decouple the contributions of contaminant partitioning and diffusion to contaminant permeation.

FITPOP, a heuristic simulation model of population dynamics and genetics with special reference to fisheries

USGS Publications Warehouse

McKenna, James E.

2000-01-01

Although, perceiving genetic differences and their effects on fish population dynamics is difficult, simulation models offer a means to explore and illustrate these effects. I partitioned the intrinsic rate of increase parameter of a simple logistic-competition model into three components, allowing specification of effects of relative differences in fitness and mortality, as well as finite rate of increase. This model was placed into an interactive, stochastic environment to allow easy manipulation of model parameters (FITPOP). Simulation results illustrated the effects of subtle differences in genetic and population parameters on total population size, overall fitness, and sensitivity of the system to variability. Several consequences of mixing genetically distinct populations were illustrated. For example, behaviors such as depression of population size after initial introgression and extirpation of native stocks due to continuous stocking of genetically inferior fish were reproduced. It also was shown that carrying capacity relative to the amount of stocking had an important influence on population dynamics. Uncertainty associated with parameter estimates reduced confidence in model projections. The FITPOP model provided a simple tool to explore population dynamics, which may assist in formulating management strategies and identifying research needs.

Criteria for genuine N -partite continuous-variable entanglement and Einstein-Podolsky-Rosen steering

NASA Astrophysics Data System (ADS)

Teh, R. Y.; Reid, M. D.

2014-12-01

Following previous work, we distinguish between genuine N -partite entanglement and full N -partite inseparability. Accordingly, we derive criteria to detect genuine multipartite entanglement using continuous-variable (position and momentum) measurements. Our criteria are similar but different to those based on the van Loock-Furusawa inequalities, which detect full N -partite inseparability. We explain how the criteria can be used to detect the genuine N -partite entanglement of continuous variable states generated from squeezed and vacuum state inputs, including the continuous-variable Greenberger-Horne-Zeilinger state, with explicit predictions for up to N =9 . This makes our work accessible to experiment. For N =3 , we also present criteria for tripartite Einstein-Podolsky-Rosen (EPR) steering. These criteria provide a means to demonstrate a genuine three-party EPR paradox, in which any single party is steerable by the remaining two parties.

Micromechanics of plastic deformation and phase transformation in a three-phase TRIP-assisted advanced high strength steel: Experiments and modeling

NASA Astrophysics Data System (ADS)

Srivastava, Ankit; Ghassemi-Armaki, Hassan; Sung, Hyokyung; Chen, Peng; Kumar, Sharvan; Bower, Allan F.

2015-05-01

The micromechanics of plastic deformation and phase transformation in a three-phase advanced high strength steel are analyzed both experimentally and by microstructure-based simulations. The steel examined is a three-phase (ferrite, martensite and retained austenite) quenched and partitioned sheet steel with a tensile strength of 980 MPa. The macroscopic flow behavior and the volume fraction of martensite resulting from the austenite-martensite transformation during deformation were measured. In addition, micropillar compression specimens were extracted from the individual ferrite grains and the martensite particles, and using a flat-punch nanoindenter, stress-strain curves were obtained. Finite element simulations idealize the microstructure as a composite that contains ferrite, martensite and retained austenite. All three phases are discretely modeled using appropriate crystal plasticity based constitutive relations. Material parameters for ferrite and martensite are determined by fitting numerical predictions to the micropillar data. The constitutive relation for retained austenite takes into account contributions to the strain rate from the austenite-martensite transformation, as well as slip in both the untransformed austenite and product martensite. Parameters for the retained austenite are then determined by fitting the predicted flow stress and transformed austenite volume fraction in a 3D microstructure to experimental measurements. Simulations are used to probe the role of the retained austenite in controlling the strain hardening behavior as well as internal stress and strain distributions in the microstructure.

Spatially-partitioned many-body vortices

NASA Astrophysics Data System (ADS)

Klaiman, S.; Alon, O. E.

2016-02-01

A vortex in Bose-Einstein condensates is a localized object which looks much like a tiny tornado storm. It is well described by mean-field theory. In the present work we go beyond the current paradigm and introduce many-body vortices. These are made of spatially- partitioned clouds, carry definite total angular momentum, and are fragmented rather than condensed objects which can only be described beyond mean-field theory. A phase diagram based on a mean-field model assists in predicting the parameters where many-body vortices occur. Implications are briefly discussed.

Direct and indirect effects of atmospheric conditions and soil moisture on surface energy partitioning revealed by a prolonged drought at a temperate forest site

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

Gu, Lianhong; Meyers, T. P.; Pallardy, Stephen G.

2006-01-01

The purpose of this paper is to examine the mechanism that controls the variation of surface energy partitioning between latent and sensible heat fluxes at a temperate deciduous forest site in central Missouri, USA. Taking advantage of multiple micrometeorological and ecophysiological measurements and a prolonged drought in the middle of the 2005 growing season at this site, we studied how soil moisture, atmospheric vapor pressure deficit (VPD), and net radiation affected surface energy partitioning. We stratified these factors to minimize potential confounding effects of correlation among them. We found that all three factors had direct effects on surface energy partitioning,more » but more important, all three factors also had crucial indirect effects. The direct effect of soil moisture was characterized by a rapid decrease in Bowen ratio with increasing soil moisture when the soil was dry and by insensitivity of Bowen ratio to variations in soil moisture when the soil was wet. However, the rate of decrease in Bowen ratio when the soil was dry and the level of soil moisture above which Bowen ratio became insensitive to changes in soil moisture depended on atmospheric conditions. The direct effect of increased net radiation was to increase Bowen ratio. The direct effect of VPD was very nonlinear: Increased VPD decreased Bowen ratio at low VPD but increased Bowen ratio at high VPD. The indirect effects were much more complicated. Reduced soil moisture weakened the influence of VPD but enhanced the influence of net adiation on surface energy partitioning. Soil moisture also controlled how net radiation influenced the relationship between surface energy partitioning and VPD and how VPD affected the relationship between surface energy partitioning and net radiation. Furthermore, both increased VPD and increased net radiation enhanced the sensitivity of Bowen ratio to changes in soil moisture and the effect of drought on surface energy partitioning. The direct and indirect effects of atmospheric conditions and soil moisture on surface energy partitioning identified in this paper provide a target for testing atmospheric general circulation models in their representation of land-atmosphere coupling.« less

Total strain version of strainrange partitioning for thermomechanical fatigue at low strains

NASA Technical Reports Server (NTRS)

Halford, G. R.; Saltsman, J. F.

1987-01-01

A new method is proposed for characterizing and predicting the thermal fatigue behavior of materials. The method is based on three innovations in characterizing high temperature material behavior: (1) the bithermal concept of fatigue testing; (2) advanced, nonlinear, cyclic constitutive models; and (3) the total strain version of traditional strainrange partitioning.

THE EFFECT OF METASTABLE EQUILIBRIUM STATES ON THE PARTITIONING OF NITRATE BETWEEN THE GAS AND AEROSOL PHASES. (R826371C005)

EPA Science Inventory

With the aid of three atmospheric aerosol equilibrium models, we quantify the effect of metastable equilibrium states (efflorescence branch) in comparison to stable (deliquescence branch) on the partitioning of total nitrate between the gas and aerosol phases. On average, effl...

Photoperiod and growing degree days effect on dry matter partitioning in Jerusalem artichoke

USDA-ARS?s Scientific Manuscript database

The effect of photoperiod and growing degree days (GDD) on dry matter and dry partitioning in Jerusalem artichoke was investigated during 2008-09 and 2009-10. Three Jerusalem artichoke genotypes (CN-52867, JA-89 and HEL-65) were planted in 15 day-intervals between with thirteen different dates (Sep...

The role of sorption and bacteria in mercury partitioning and bioavailability in artificial sediments.

PubMed

Zhong, Huan; Wang, Wen-Xiong

2009-03-01

This study compared the relative importance of three types of sorption (organic matter-particle, mercury-organic matter and mercury-particle) in controlling the overall mercury partitioning and bioavailability in sediments. We found that all three types of sorption were important for both inorganic mercury (Hg) and methylated mercury (MeHg). Mercury-particle sorption was more important than mercury-fulvic acid (FA) sorption in increasing the mercury concentrations with increasing aging. Bioavailability (quantified by gut juice extraction from sipunculans) was mainly controlled by mercury-particle sorption, while FA-particle and mercury-FA sorption were not as important, especially for MeHg. Bacterial activity also increased the partitioning of Hg or MeHg in the sediments and was further facilitated by the presence of organic matter. The bioavailability of Hg or MeHg from sediments was only slightly influenced by bacterial activity. This study highlights the importance of sorption from various sources (especially mercury-particle sorption) as well as bacteria in controlling the partitioning and bioavailability of Hg or MeHg in sediments.

Modeling of influencing parameters in active noise control on an enclosure wall

NASA Astrophysics Data System (ADS)

Tarabini, Marco; Roure, Alain

2008-04-01

This paper investigates, by means of a numerical model, the possibility of using an active noise barrier to virtually reduce the acoustic transparency of a partition wall inside an enclosure. The room is modeled with the image method as a rectangular enclosure with a stationary point source; the active barrier is set up by an array of loudspeakers and error microphones and is meant to minimize the squared sound pressure on a wall with the use of a decentralized control. Simulations investigate the effects of the enclosure characteristics and of the barrier geometric parameters on the sound pressure attenuation on the controlled partition, on the whole enclosure potential energy and on the diagonal control stability. Performances are analyzed in a frequency range of 25-300 Hz at discrete 25 Hz steps. Influencing parameters and their effects on the system performances are identified with a statistical inference procedure. Simulation results have shown that it is possible to averagely reduce the sound pressure on the controlled partition. In the investigated configuration, the surface attenuation and the diagonal control stability are mainly driven by the distance between the loudspeakers and the error microphones and by the loudspeakers directivity; minor effects are due to the distance between the error microphones and the wall, by the wall reflectivity and by the active barrier grid meshing. Room dimensions and source position have negligible effects. Experimental results point out the validity of the model and the efficiency of the barrier in the reduction of the wall acoustic transparency.

Determination and importance of temperature dependence of retention coefficient (RPHPLC) in QSAR model of nitrazepams' partition coefficient in bile acid micelles.

PubMed

Posa, Mihalj; Pilipović, Ana; Lalić, Mladena; Popović, Jovan

2011-02-15

Linear dependence between temperature (t) and retention coefficient (k, reversed phase HPLC) of bile acids is obtained. Parameters (a, intercept and b, slope) of the linear function k=f(t) highly correlate with bile acids' structures. Investigated bile acids form linear congeneric groups on a principal component (calculated from k=f(t)) score plot that are in accordance with conformations of the hydroxyl and oxo groups in a bile acid steroid skeleton. Partition coefficient (K(p)) of nitrazepam in bile acids' micelles is investigated. Nitrazepam molecules incorporated in micelles show modified bioavailability (depo effect, higher permeability, etc.). Using multiple linear regression method QSAR models of nitrazepams' partition coefficient, K(p) are derived on the temperatures of 25°C and 37°C. For deriving linear regression models on both temperatures experimentally obtained lipophilicity parameters are included (PC1 from data k=f(t)) and in silico descriptors of the shape of a molecule while on the higher temperature molecular polarisation is introduced. This indicates the fact that the incorporation mechanism of nitrazepam in BA micelles changes on the higher temperatures. QSAR models are derived using partial least squares method as well. Experimental parameters k=f(t) are shown to be significant predictive variables. Both QSAR models are validated using cross validation and internal validation method. PLS models have slightly higher predictive capability than MLR models. Copyright © 2010 Elsevier B.V. All rights reserved.

Identifying the optimal spatially and temporally invariant root distribution for a semiarid environment

NASA Astrophysics Data System (ADS)

Sivandran, Gajan; Bras, Rafael L.

2012-12-01

In semiarid regions, the rooting strategies employed by vegetation can be critical to its survival. Arid regions are characterized by high variability in the arrival of rainfall, and species found in these areas have adapted mechanisms to ensure the capture of this scarce resource. Vegetation roots have strong control over this partitioning, and assuming a static root profile, predetermine the manner in which this partitioning is undertaken.A coupled, dynamic vegetation and hydrologic model, tRIBS + VEGGIE, was used to explore the role of vertical root distribution on hydrologic fluxes. Point-scale simulations were carried out using two spatially and temporally invariant rooting schemes: uniform: a one-parameter model and logistic: a two-parameter model. The simulations were forced with a stochastic climate generator calibrated to weather stations and rain gauges in the semiarid Walnut Gulch Experimental Watershed (WGEW) in Arizona. A series of simulations were undertaken exploring the parameter space of both rooting schemes and the optimal root distribution for the simulation, which was defined as the root distribution with the maximum mean transpiration over a 100-yr period, and this was identified. This optimal root profile was determined for five generic soil textures and two plant-functional types (PFTs) to illustrate the role of soil texture on the partitioning of moisture at the land surface. The simulation results illustrate the strong control soil texture has on the partitioning of rainfall and consequently the depth of the optimal rooting profile. High-conductivity soils resulted in the deepest optimal rooting profile with land surface moisture fluxes dominated by transpiration. As we move toward the lower conductivity end of the soil spectrum, a shallowing of the optimal rooting profile is observed and evaporation gradually becomes the dominate flux from the land surface. This study offers a methodology through which local plant, soil, and climate can be accounted for in the parameterization of rooting profiles in semiarid regions.

The iron-nickel-phosphorus system: Effects on the distribution of trace elements during the evolution of iron meteorites

NASA Astrophysics Data System (ADS)

Corrigan, Catherine M.; Chabot, Nancy L.; McCoy, Timothy J.; McDonough, William F.; Watson, Heather C.; Saslow, Sarah A.; Ash, Richard D.

2009-05-01

To better understand the partitioning behavior of elements during the formation and evolution of iron meteorites, two sets of experiments were conducted at 1 atm in the Fe-Ni-P system. The first set examined the effect of P on solid metal/liquid metal partitioning behavior of 22 elements, while the other set explored the effect of the crystal structures of body-centered cubic (α)- and face-centered cubic (γ)-solid Fe alloys on partitioning behavior. Overall, the effect of P on the partition coefficients for the majority of the elements was minimal. As, Au, Ga, Ge, Ir, Os, Pt, Re, and Sb showed slightly increasing partition coefficients with increasing P-content of the metallic liquid. Co, Cu, Pd, and Sn showed constant partition coefficients. Rh, Ru, W, and Mo showed phosphorophile (P-loving) tendencies. Parameterization models were applied to solid metal/liquid metal results for 12 elements. As, Au, Pt, and Re failed to match previous parameterization models, requiring the determination of separate parameters for the Fe-Ni-S and Fe-Ni-P systems. Experiments with coexisting α and γ Fe alloy solids produced partitioning ratios close to unity, indicating that an α versus γ Fe alloy crystal structure has only a minor influence on the partitioning behaviors of the trace element studied. A simple relationship between an element's natural crystal structure and its α/γ partitioning ratio was not observed. If an iron meteorite crystallizes from a single metallic liquid that contains both S and P, the effect of P on the distribution of elements between the crystallizing solids and the residual liquid will be minor in comparison to the effect of S. This indicates that to a first order, fractional crystallization models of the Fe-Ni-S-P system that do not take into account P are appropriate for interpreting the evolution of iron meteorites if the effects of S are appropriately included in the effort.

MODFLOW-CDSS, a version of MODFLOW-2005 with modifications for Colorado Decision Support Systems

USGS Publications Warehouse

Banta, Edward R.

2011-01-01

MODFLOW-CDSS is a three-dimensional, finite-difference groundwater-flow model based on MODFLOW-2005, with two modifications. The first modification is the introduction of a Partition Stress Boundaries capability, which enables the user to partition a selected subset of MODFLOW's stress-boundary packages, with each partition defined by a separate input file. Volumetric water-budget components of each partition are tracked and listed separately in the volumetric water-budget tables. The second modification enables the user to specify that execution of a simulation should continue despite failure of the solver to satisfy convergence criteria. This modification is particularly intended to be used in conjunction with automated model-analysis software; its use is not recommended for other purposes.

Countercurrent Separation of Natural Products: An Update

PubMed Central

2015-01-01

This work assesses the current instrumentation, method development, and applications in countercurrent chromatography (CCC) and centrifugal partition chromatography (CPC), collectively referred to as countercurrent separation (CCS). The article provides a critical review of the CCS literature from 2007 since our last review (J. Nat. Prod.2008, 71, 1489–1508), with a special emphasis on the applications of CCS in natural products research. The current state of CCS is reviewed in regard to three continuing topics (instrumentation, solvent system development, theory) and three new topics (optimization of parameters, workflow, bioactivity applications). The goals of this review are to deliver the necessary background with references for an up-to-date perspective of CCS, to point out its potential for the natural product scientist, and thereby to induce new applications in natural product chemistry, metabolome, and drug discovery research involving organisms from terrestrial and marine sources. PMID:26177360

Variability and reliability of the vastus lateralis muscle anatomy.

PubMed

D'Arpa, Salvatore; Toia, Francesca; Brenner, Erich; Melloni, Carlo; Moschella, Francesco; Cordova, Adriana

2016-08-01

The aims of this study are to investigate the variability of the morphological and neurovascular anatomy of the vastus lateralis (VL) muscle and to describe the relationships among its intramuscular partitions and with the other muscles of the quadriceps femoris. Clinical implications in its reliability as a flap donor are also discussed. In 2012, the extra- and intramuscular neurovascular anatomy of the VL was investigated in 10 cadaveric lower limbs. In three specimens, the segmental arterial pedicles were injected with latex of different colors to point out their anastomotic connections. The morphological anatomy was investigated with regard to the mutual relationship of the three muscular partitions and the relation of the VL with the other muscles of the quadriceps femoris. The VL has a segmental morphological anatomy. However, the fibers of its three partitions interconnect individually and with the other bellies of the quadriceps femoris, particularly, in several variable portions with the vastus intermedius and mainly in the posterior part of the VL. The lateral circumflex femoral artery and its branches have variable origin, but demonstrate constant segmental distribution. Intramuscular dissection and colored latex injections show a rich anastomotic vascular network among the three partitions. Moderate variability exists in both the myological and the neurovascular anatomy of the VL. Despite this variability, the anatomy of the VL always has a constant segmental pattern, which makes the VL a reliable flap donor. Detailed knowledge of the VL anatomy could have useful applications in a broad clinical field.

Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations

PubMed Central

2012-01-01

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent–solute forces can be approximated by a function of the solvent-accessible surface area (SASA) of the solute and differentiated by an atom–specific solvation parameter σiSASA. A procedure for the determination of values for the σiSASA parameters through matching of explicit and implicit solvation forces is proposed. Using the results of Molecular Dynamics simulations of 188 topologically diverse protein structures in water and in implicit solvent, values for the σiSASA parameters for atom types i of the standard amino acids in the GROMOS force field have been determined. A simplified representation based on groups of atom types σgSASA was obtained via partitioning of the atom–type σiSASA distributions by dynamic programming. Three groups of atom types with well separated parameter ranges were obtained, and their performance in implicit versus explicit simulations was assessed. The solvent forces are available at http://mathbio.nimr.mrc.ac.uk/wiki/Solvent_Forces. PMID:23180979

A Model for Partitioning CO2 Flux and Calculating Transformation of Soil C Fractions

NASA Astrophysics Data System (ADS)

Zhang, S.; Noormets, A.; Tu, C.; King, J.

2011-12-01

It has been recognized that mechanistic understanding of soil organic carbon (SOC) mineralization requires partitioning of SOM to different sub-pools, whose turnover kinetics differ. Different fractionation methods have been developed to separate and analyze SOC fractions with different turnover rates, but some recent studies have called to questions earlier assumptions about chemical structure of C compounds and their recalcitrance to decomposition. To our knowledge, there is also no model that would bring together the information on various indicators of recalcitrance in a kinetic model framework . Here we deploy an analytical framework to partition soil net CO2 emissions to three density fractions (F1, F2, and F3, in the order of increasing density) in a peat soil and follow mineralization-related transformations (from lighter to heavier fractions). We followed the changes in total C content [C] and 13C of each three density fractions through a 3-month incubation study. We partitioned the CO2 produced by the soil between the different fractions using 13C and [C] change data. Applying this approach to a factorial experiment, we found that partitioning of CO2 emission and transformation rates among fractions differed between the organic top soil and deeper sandy soil. At depth of 45-75cm, almost no C was released through CO2 emission for all three fractions, while at 0-30cm, emission reached 0.2 g C/g soil over the incubation period, an average of 99% of which was from F2. Mineralization-related transformation rate at 45-75cm was 0.02 g soil/g soil with no significant differences among fractions. At 0-30cm, out of one gram of initial bulk soil, an average of 0.31g F1 transformed to F2, whereas no F2 was transformed to F3. Although the current study was carried out on a high-organic soil, the partitioning method is applicable to all soil types.

Aspects of nonviral gene therapy: correlation of molecular parameters with lipoplex structure and transfection efficacy in pyridinium-based cationic lipids.

PubMed

Parvizi, Paria; Jubeli, Emile; Raju, Liji; Khalique, Nada Abdul; Almeer, Ahmed; Allam, Hebatalla; Manaa, Maryem Al; Larsen, Helge; Nicholson, David; Pungente, Michael D; Fyles, Thomas M

2014-01-30

This study seeks correlations between the molecular structures of cationic and neutral lipids, the lipid phase behavior of the mixed-lipid lipoplexes they form with plasmid DNA, and the transfection efficacy of the lipoplexes. Synthetic cationic pyridinium lipids were co-formulated (1:1) with the cationic lipid 1,2-dimyristoyl-sn-glycero-3-ethylphosphocholine (EPC), and these lipids were co-formulated (3:2) with the neutral lipids 1,2-dioleoyl-sn-glycero-3-phosphatidylethanolamine (DOPE) or cholesterol. All lipoplex formulations exhibited plasmid DNA binding and a level of protection from DNase I degradation. Composition-dependent transfection (beta-galactosidase and GFP) and cytotoxicity was observed in Chinese hamster ovarian-K1 cells. The most active formulations containing the pyridinium lipids were less cytotoxic but of comparable activity to a Lipofectamine 2000™ control. Molecular structure parameters and partition coefficients were calculated for all lipids using fragment additive methods. The derived shape parameter values correctly correlated with observed hexagonal lipid phase behavior of lipoplexes as derived from small-angle X-ray scattering experiments. A transfection index applicable to hexagonal phase lipoplexes derived from calculated parameters of the lipid mixture (partition coefficient, shape parameter, lipoplex packing) produced a direct correlation with transfection efficiency. Copyright © 2013 Elsevier B.V. All rights reserved.

Ray tracing a three-dimensional scene using a hierarchical data structure

DOEpatents

Wald, Ingo; Boulos, Solomon; Shirley, Peter

2012-09-04

Ray tracing a three-dimensional scene made up of geometric primitives that are spatially partitioned into a hierarchical data structure. One example embodiment is a method for ray tracing a three-dimensional scene made up of geometric primitives that are spatially partitioned into a hierarchical data structure. In this example embodiment, the hierarchical data structure includes at least a parent node and a corresponding plurality of child nodes. The method includes a first act of determining that a first active ray in the packet hits the parent node and a second act of descending to each of the plurality of child nodes.

Thermodynamic holography.

PubMed

Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

2015-10-19

The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics.

Polynomial solution of quantum Grassmann matrices

NASA Astrophysics Data System (ADS)

Tierz, Miguel

2017-05-01

We study a model of quantum mechanical fermions with matrix-like index structure (with indices N and L) and quartic interactions, recently introduced by Anninos and Silva. We compute the partition function exactly with q-deformed orthogonal polynomials (Stieltjes-Wigert polynomials), for different values of L and arbitrary N. From the explicit evaluation of the thermal partition function, the energy levels and degeneracies are determined. For a given L, the number of states of different energy is quadratic in N, which implies an exponential degeneracy of the energy levels. We also show that at high-temperature we have a Gaussian matrix model, which implies a symmetry that swaps N and L, together with a Wick rotation of the spectral parameter. In this limit, we also write the partition function, for generic L and N, in terms of a single generalized Hermite polynomial.

Biseparability of noisy pseudopure, W and GHZ states using conditional quantum relative Tsallis entropy

NASA Astrophysics Data System (ADS)

Nayak, Anantha S.; Sudha; Usha Devi, A. R.; Rajagopal, A. K.

2017-02-01

We employ the conditional version of sandwiched Tsallis relative entropy to determine 1:N-1 separability range in the noisy one-parameter families of pseudopure and Werner-like N-qubit W, GHZ states. The range of the noisy parameter, for which the conditional sandwiched Tsallis relative entropy is positive, reveals perfect agreement with the necessary and sufficient criteria for separability in the 1:N-1 partition of these one parameter noisy states.

Solute redistribution in dendritic solidification with diffusion in the solid

NASA Technical Reports Server (NTRS)

Ganesan, S.; Poirier, D. R.

1989-01-01

An investigation of solute redistribution during dendritic solidification with diffusion in the solid has been performed using numerical techniques. The extent of diffusion is characterized by the instantaneous and average diffusion parameters. These parameters are functions of the diffusion Fourier number, the partition ratio and the fraction solid. Numerical results are presented as an approximate model, which is used to predict the average diffusion parameter and calculate the composition of the interdendritic liquid during solidification.

Identification of sensitive parameters in the modeling of SVOC reemission processes from soil to atmosphere.

PubMed

Loizeau, Vincent; Ciffroy, Philippe; Roustan, Yelva; Musson-Genon, Luc

2014-09-15

Semi-volatile organic compounds (SVOCs) are subject to Long-Range Atmospheric Transport because of transport-deposition-reemission successive processes. Several experimental data available in the literature suggest that soil is a non-negligible contributor of SVOCs to atmosphere. Then coupling soil and atmosphere in integrated coupled models and simulating reemission processes can be essential for estimating atmospheric concentration of several pollutants. However, the sources of uncertainty and variability are multiple (soil properties, meteorological conditions, chemical-specific parameters) and can significantly influence the determination of reemissions. In order to identify the key parameters in reemission modeling and their effect on global modeling uncertainty, we conducted a sensitivity analysis targeted on the 'reemission' output variable. Different parameters were tested, including soil properties, partition coefficients and meteorological conditions. We performed EFAST sensitivity analysis for four chemicals (benzo-a-pyrene, hexachlorobenzene, PCB-28 and lindane) and different spatial scenari (regional and continental scales). Partition coefficients between air, solid and water phases are influent, depending on the precision of data and global behavior of the chemical. Reemissions showed a lower variability to soil parameters (soil organic matter and water contents at field capacity and wilting point). A mapping of these parameters at a regional scale is sufficient to correctly estimate reemissions when compared to other sources of uncertainty. Copyright © 2014 Elsevier B.V. All rights reserved.

Screening-level models to estimate partition ratios of organic chemicals between polymeric materials, air and water.

PubMed

Reppas-Chrysovitsinos, Efstathios; Sobek, Anna; MacLeod, Matthew

2016-06-15

Polymeric materials flowing through the technosphere are repositories of organic chemicals throughout their life cycle. Equilibrium partition ratios of organic chemicals between these materials and air (KMA) or water (KMW) are required for models of fate and transport, high-throughput exposure assessment and passive sampling. KMA and KMW have been measured for a growing number of chemical/material combinations, but significant data gaps still exist. We assembled a database of 363 KMA and 910 KMW measurements for 446 individual compounds and nearly 40 individual polymers and biopolymers, collected from 29 studies. We used the EPI Suite and ABSOLV software packages to estimate physicochemical properties of the compounds and we employed an empirical correlation based on Trouton's rule to adjust the measured KMA and KMW values to a standard reference temperature of 298 K. Then, we used a thermodynamic triangle with Henry's law constant to calculate a complete set of 1273 KMA and KMW values. Using simple linear regression, we developed a suite of single parameter linear free energy relationship (spLFER) models to estimate KMA from the EPI Suite-estimated octanol-air partition ratio (KOA) and KMW from the EPI Suite-estimated octanol-water (KOW) partition ratio. Similarly, using multiple linear regression, we developed a set of polyparameter linear free energy relationship (ppLFER) models to estimate KMA and KMW from ABSOLV-estimated Abraham solvation parameters. We explored the two LFER approaches to investigate (1) their performance in estimating partition ratios, and (2) uncertainties associated with treating all different polymers as a single "bulk" polymeric material compartment. The models we have developed are suitable for screening assessments of the tendency for organic chemicals to be emitted from materials, and for use in multimedia models of the fate of organic chemicals in the indoor environment. In screening applications we recommend that KMA and KMW be modeled as 0.06 ×KOA and 0.06 ×KOW respectively, with an uncertainty range of a factor of 15.

SU-E-J-71: Spatially Preserving Prior Knowledge-Based Treatment Planning

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

Wang, H; Xing, L

2015-06-15

Purpose: Prior knowledge-based treatment planning is impeded by the use of a single dose volume histogram (DVH) curve. Critical spatial information is lost from collapsing the dose distribution into a histogram. Even similar patients possess geometric variations that becomes inaccessible in the form of a single DVH. We propose a simple prior knowledge-based planning scheme that extracts features from prior dose distribution while still preserving the spatial information. Methods: A prior patient plan is not used as a mere starting point for a new patient but rather stopping criteria are constructed. Each structure from the prior patient is partitioned intomore » multiple shells. For instance, the PTV is partitioned into an inner, middle, and outer shell. Prior dose statistics are then extracted for each shell and translated into the appropriate Dmin and Dmax parameters for the new patient. Results: The partitioned dose information from a prior case has been applied onto 14 2-D prostate cases. Using prior case yielded final DVHs that was comparable to manual planning, even though the DVH for the prior case was different from the DVH for the 14 cases. Solely using a single DVH for the entire organ was also performed for comparison but showed a much poorer performance. Different ways of translating the prior dose statistics into parameters for the new patient was also tested. Conclusion: Prior knowledge-based treatment planning need to salvage the spatial information without transforming the patients on a voxel to voxel basis. An efficient balance between the anatomy and dose domain is gained through partitioning the organs into multiple shells. The use of prior knowledge not only serves as a starting point for a new case but the information extracted from the partitioned shells are also translated into stopping criteria for the optimization problem at hand.« less

Partitioning error components for accuracy-assessment of near-neighbor methods of imputation

Treesearch

Albert R. Stage; Nicholas L. Crookston

2007-01-01

Imputation is applied for two quite different purposes: to supply missing data to complete a data set for subsequent modeling analyses or to estimate subpopulation totals. Error properties of the imputed values have different effects in these two contexts. We partition errors of imputation derived from similar observation units as arising from three sources:...

Discrete wavelet approach to multifractality

NASA Astrophysics Data System (ADS)

Isaacson, Susana I.; Gabbanelli, Susana C.; Busch, Jorge R.

2000-12-01

The use of wavelet techniques for the multifractal analysis generalizes the box counting approach, and in addition provides information on eventual deviations of multifractal behavior. By the introduction of a wavelet partition function Wq and its corresponding free energy (beta) (q), the discrepancies between (beta) (q) and the multifractal free energy r(q) are shown to be indicative of these deviations. We study with Daubechies wavelets (D4) some 1D examples previously treated with Haar wavelets, and we apply the same ideas to some 2D Monte Carlo configurations, that simulate a solution under the action of an attractive potential. In this last case, we study the influence in the multifractal spectra and partition functions of four physical parameters: the intensity of the pairwise potential, the temperature, the range of the model potential, and the concentration of the solution. The wavelet partition function Wq carries more information about the cluster statistics than the multifractal partition function Zq, and the location of its peaks contributes to the determination of characteristic sales of the measure. In our experiences, the information provided by Daubechies wavelet sis slightly more accurate than the one obtained by Haar wavelets.

Comprehensive study of the evolution of gas-liquid partitioning of aroma compounds during wine alcoholic fermentation.

PubMed

Morakul, Sumallika; Athes, Violaine; Mouret, Jean-Roch; Sablayrolles, Jean-Marie

2010-09-22

Calculating the gas-liquid partitioning of aromatic molecules during winemaking fermentation is essential to minimize the loss of aroma and to optimize the fermentation conditions. In this study, the effect of the main fermentation parameters on the partition coefficients (ki) of higher alcohols (2-methylpropan-1-ol and 3-methyl butan-1-ol) and esters (ethyl acetate, 3-methyl-1-butyl acetate, and 2-ethyl hexanoate) was assessed. The values of ki were first determined in synthetic media simulating must and wine. They varied considerably with both the hydrophobicity of the compound and the composition of the medium. Then, the effect of temperature on ki was quantified. The absence of any effect of gas composition was also established by replacing air with CO2. Finally, the impact of CO2 stripping was assessed by running specific fermentations in which the rate of CO2 production was kept constant by perfusion with assimilable nitrogen. These fermentations showed that in contrast to temperature and must composition, CO2 stripping did not change the gas-liquid partitioning of higher alcohols and esters.

Weighted low-rank sparse model via nuclear norm minimization for bearing fault detection

NASA Astrophysics Data System (ADS)

Du, Zhaohui; Chen, Xuefeng; Zhang, Han; Yang, Boyuan; Zhai, Zhi; Yan, Ruqiang

2017-07-01

It is a fundamental task in the machine fault diagnosis community to detect impulsive signatures generated by the localized faults of bearings. The main goal of this paper is to exploit the low-rank physical structure of periodic impulsive features and further establish a weighted low-rank sparse model for bearing fault detection. The proposed model mainly consists of three basic components: an adaptive partition window, a nuclear norm regularization and a weighted sequence. Firstly, due to the periodic repetition mechanism of impulsive feature, an adaptive partition window could be designed to transform the impulsive feature into a data matrix. The highlight of partition window is to accumulate all local feature information and align them. Then, all columns of the data matrix share similar waveforms and a core physical phenomenon arises, i.e., these singular values of the data matrix demonstrates a sparse distribution pattern. Therefore, a nuclear norm regularization is enforced to capture that sparse prior. However, the nuclear norm regularization treats all singular values equally and thus ignores one basic fact that larger singular values have more information volume of impulsive features and should be preserved as much as possible. Therefore, a weighted sequence with adaptively tuning weights inversely proportional to singular amplitude is adopted to guarantee the distribution consistence of large singular values. On the other hand, the proposed model is difficult to solve due to its non-convexity and thus a new algorithm is developed to search one satisfying stationary solution through alternatively implementing one proximal operator operation and least-square fitting. Moreover, the sensitivity analysis and selection principles of algorithmic parameters are comprehensively investigated through a set of numerical experiments, which shows that the proposed method is robust and only has a few adjustable parameters. Lastly, the proposed model is applied to the wind turbine (WT) bearing fault detection and its effectiveness is sufficiently verified. Compared with the current popular bearing fault diagnosis techniques, wavelet analysis and spectral kurtosis, our model achieves a higher diagnostic accuracy.

Using Noble Gas Tracers to Estimate CO2 Saturation in the Field: Results from the 2014 CO2CRC Otway Repeat Residual Saturation Test

NASA Astrophysics Data System (ADS)

LaForce, T.; Ennis-King, J.; Boreham, C.; Serno, S.; Cook, P. J.; Freifeld, B. M.; Gilfillan, S.; Jarrett, A.; Johnson, G.; Myers, M.; Paterson, L.

2015-12-01

Residual trapping efficiency is a critical parameter in the design of secure subsurface CO2 storage. Residual saturation is also a key parameter in oil and gas production when a field is under consideration for enhanced oil recovery. Tracers are an important tool that can be used to estimate saturation in field tests. A series of measurements of CO2 saturation in an aquifer were undertaken as part of the Otway stage 2B extension field project in Dec. 2014. These tests were a repeat of similar tests in the same well in 2011 with improvements to the data collection and handling method. Two single-well tracer tests using noble gas tracers were conducted. In the first test krypton and xenon are injected into the water-saturated formation to establish dispersivity of the tracers in single-phase flow. Near-residual CO2 saturation is then established near the well. In the second test krypton and xenon are injected with CO2-saturated water to measure the final CO2 saturation. The recovery rate of the tracers is similar to predicted rates using recently published partitioning coefficients. Due to technical difficulties, there was mobile CO2 in the reservoir throughout the second tracer test in 2014. As a consequence, it is necessary to use a variation of the previous simulation procedure to interpret the second tracer test. One-dimensional, radial simulations are used to estimate average saturation of CO2 near the well. Estimates of final average CO2 saturation are computed using two relative permeability models, thermal and isothermal simulations, and three sets of coefficients for the partitioning of the tracers between phases. Four of the partitioning coefficients used were not previously available in the literature. The noble gas tracer field test and analysis of the 2011 and 2014 data both give an average CO2 saturation that is consistent with other field measurements. This study has demonstrated the repeatability of the methodology for noble gas tracer tests in the field.

Mass budget partitioning during explosive eruptions: insights from the 2006 paroxysm of Tungurahua volcano, Ecuador

NASA Astrophysics Data System (ADS)

Bernard, Julien; Eychenne, Julia; Le Pennec, Jean-Luc; Narváez, Diego

2016-08-01

How and how much the mass of juvenile magma is split between vent-derived tephra, PDC deposits and lavas (i.e., mass partition) is related to eruption dynamics and style. Estimating such mass partitioning budgets may reveal important for hazard evaluation purposes. We calculated the volume of each product emplaced during the August 2006 paroxysmal eruption of Tungurahua volcano (Ecuador) and converted it into masses using high-resolution grainsize, componentry and density data. This data set is one of the first complete descriptions of mass partitioning associated with a VEI 3 andesitic event. The scoria fall deposit, near-vent agglutinate and lava flow include 28, 16 and 12 wt. % of the erupted juvenile mass, respectively. Much (44 wt. %) of the juvenile material fed Pyroclastic Density Currents (i.e., dense flows, dilute surges and co-PDC plumes), highlighting that tephra fall deposits do not depict adequately the size and fragmentation processes of moderate PDC-forming event. The main parameters controlling the mass partitioning are the type of magmatic fragmentation, conditions of magma ascent, and crater area topography. Comparisons of our data set with other PDC-forming eruptions of different style and magma composition suggest that moderate andesitic eruptions are more prone to produce PDCs, in proportions, than any other eruption type. This finding may be explained by the relatively low magmatic fragmentation efficiency of moderate andesitic eruptions. These mass partitioning data reveal important trends that may be critical for hazard assessment, notably at frequently active andesitic edifices.

An agglomerative hierarchical clustering approach to visualisation in Bayesian clustering problems

PubMed Central

Dawson, Kevin J.; Belkhir, Khalid

2009-01-01

Clustering problems (including the clustering of individuals into outcrossing populations, hybrid generations, full-sib families and selfing lines) have recently received much attention in population genetics. In these clustering problems, the parameter of interest is a partition of the set of sampled individuals, - the sample partition. In a fully Bayesian approach to clustering problems of this type, our knowledge about the sample partition is represented by a probability distribution on the space of possible sample partitions. Since the number of possible partitions grows very rapidly with the sample size, we can not visualise this probability distribution in its entirety, unless the sample is very small. As a solution to this visualisation problem, we recommend using an agglomerative hierarchical clustering algorithm, which we call the exact linkage algorithm. This algorithm is a special case of the maximin clustering algorithm that we introduced previously. The exact linkage algorithm is now implemented in our software package Partition View. The exact linkage algorithm takes the posterior co-assignment probabilities as input, and yields as output a rooted binary tree, - or more generally, a forest of such trees. Each node of this forest defines a set of individuals, and the node height is the posterior co-assignment probability of this set. This provides a useful visual representation of the uncertainty associated with the assignment of individuals to categories. It is also a useful starting point for a more detailed exploration of the posterior distribution in terms of the co-assignment probabilities. PMID:19337306

Atmospheric concentrations and gas-particle partitioning of PCDD/Fs and dioxin-like PCBs around Hochiminh city.

PubMed

Trinh, Minh Man; Tsai, Ching Lan; Hien, To Thi; Thuan, Ngo Thi; Chi, Kai Hsien; Lien, Chien Guo; Chang, Moo Been

2018-07-01

Atmospheric PCDD/Fs and dl-PCBs samples were collected in Hochiminh city, Vietnam to address the effect of meteorological parameters, especially rainfall, on the occurrence and gas/particle partitioning of these persistent organic pollutants. The results indicate that PCDD/Fs and dl-PCBs concentrations in industrial site are higher than those measured in commercial and rural sites during both rainy and dry seasons. In terms of mass concentration, ambient PCDD/F levels measured in dry season are significantly higher than those measured in rainy season while dl-PCB levels do not vary significantly between rainy and dry seasons. The difference could be attributed to different gas/particle partitioning characteristics between PCDD/Fs and dl-PCBs. PCDD/Fs are found to be mainly distributed in particle phase while dl- PCBs are predominantly distributed in gas phase in both rainy and dry seasons. Additionally, Junge-Pankow and Harner-Bidleman models are applied to better understand the gas/particle partitioning of these pollutants in atmosphere. As a results, both PCDD/Fs and dl-PCBs are under non-equilibrium gas/particle partitioning condition, and PCDD/Fs tend to reach equilibrium easier in rainy season while there are no clear trend for dl-PCBs. Harner-Bidleman model performs better in evaluating the gas/particle partitioning of PCDD/Fs while Junge-Pankow model results in better prediction for dl-PCBs. Copyright © 2018 Elsevier Ltd. All rights reserved.

Statistical Inference for Data Adaptive Target Parameters.

PubMed

Hubbard, Alan E; Kherad-Pajouh, Sara; van der Laan, Mark J

2016-05-01

Consider one observes n i.i.d. copies of a random variable with a probability distribution that is known to be an element of a particular statistical model. In order to define our statistical target we partition the sample in V equal size sub-samples, and use this partitioning to define V splits in an estimation sample (one of the V subsamples) and corresponding complementary parameter-generating sample. For each of the V parameter-generating samples, we apply an algorithm that maps the sample to a statistical target parameter. We define our sample-split data adaptive statistical target parameter as the average of these V-sample specific target parameters. We present an estimator (and corresponding central limit theorem) of this type of data adaptive target parameter. This general methodology for generating data adaptive target parameters is demonstrated with a number of practical examples that highlight new opportunities for statistical learning from data. This new framework provides a rigorous statistical methodology for both exploratory and confirmatory analysis within the same data. Given that more research is becoming "data-driven", the theory developed within this paper provides a new impetus for a greater involvement of statistical inference into problems that are being increasingly addressed by clever, yet ad hoc pattern finding methods. To suggest such potential, and to verify the predictions of the theory, extensive simulation studies, along with a data analysis based on adaptively determined intervention rules are shown and give insight into how to structure such an approach. The results show that the data adaptive target parameter approach provides a general framework and resulting methodology for data-driven science.

Neuromuscular partitioning in the extensor carpi radialis longus and brevis based on intramuscular nerve distribution patterns: A three-dimensional modeling study.

PubMed

Ravichandiran, Mayoorendra; Ravichandiran, Nisanthini; Ravichandiran, Kajeandra; McKee, Nancy H; Richardson, Denyse; Oliver, Michele; Agur, Anne M

2012-04-01

Differential activation of specific regions within a skeletal muscle has been linked to the presence of neuromuscular compartments. However, few studies have investigated the extra- or intramuscular innervation throughout the muscle volume of extensor carpi radialis longus (ECRL) and brevis (ECRB). The aim of this study was to determine the presence of neuromuscular partitions in ECRL and ECRB based on the extra- and intramuscular innervation using three-dimensional modeling. The extra- and intramuscular nerve distribution was digitized and reconstructed in 3D in all the muscle volumes using Autodesk Maya in seven formalin embalmed cadaveric specimens (mean age, 75.7 ± 15.2 years). The intramuscular nerve distribution was modeled in all the muscle volumes. ECRL was found to have two neuromuscular compartments, superficial and deep. One branch from the radial nerve proper was found to innervate ECRL. This branch was divided into anterior and posterior branches to the superficial and deep compartments, respectively. Five innervation patterns were identified in ECRB with partitioning of the muscle belly into two, three, or four compartments, in a proximal to distal direction depending on the number of nerve branches entering the muscle belly. The ECRL and ECRB both demonstrated neuromuscular compartmentalization based on intramuscular innervation. According to the partitioning hypothesis, a muscle may be differentially activated depending on the required function of the muscle, thus allowing multifunctional muscles to contribute to a variety of movements. Therefore, the increased number of neuromuscular partitions in ECRB when compared with ECRL could be due to the need for more differential recruitment in the ECRB depending on force requirements. Copyright © 2011 Wiley Periodicals, Inc.

Importance of partitioning membranes of the brain and the influence of the neck in head injury modelling.

PubMed

Kumaresan, S; Radhakrishnan, S

1996-01-01

A head injury model consisting of the skull, the CSF, the brain and its partitioning membranes and the neck region is simulated by considering its near actual geometry. Three-dimensional finite-element analysis is carried out to investigate the influence of the partitioning membranes of the brain and the neck in head injury analysis through free-vibration analysis and transient analysis. In free-vibration analysis, the first five modal frequencies are calculated, and in transient analysis intracranial pressure and maximum shear stress in the brain are determined for a given occipital impact load.

Fluctuations of the partition function in the generalized random energy model with external field

NASA Astrophysics Data System (ADS)

Bovier, Anton; Klimovsky, Anton

2008-12-01

We study Derrida's generalized random energy model (GREM) in the presence of uniform external field. We compute the fluctuations of the ground state and of the partition function in the thermodynamic limit for all admissible values of parameters. We find that the fluctuations are described by a hierarchical structure which is obtained by a certain coarse graining of the initial hierarchical structure of the GREM with external field. We provide an explicit formula for the free energy of the model. We also derive some large deviation results providing an expression for the free energy in a class of models with Gaussian Hamiltonians and external field. Finally, we prove that the coarse-grained parts of the system emerging in the thermodynamic limit tend to have a certain optimal magnetization, as prescribed by the strength of the external field and by parameters of the GREM.

Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR.

PubMed

Tansel, Berrin; Lee, Mengshan; Tansel, Derya Z

2013-08-15

First order removal rates for 15 polyaromatic hydrocarbons (PAHs) in soil, sediments and mangrove leaves were compared in relation to the parameters used in fate transport analyses (i.e., octanol-water partition coefficient, organic carbon-water partition coefficient, solubility, diffusivity in water, HOMO-LUMO gap, molecular size, molecular aspect ratio). The quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) showed that the rate of disappearance of PAHs is correlated with their diffusivities in water as well as molecular volumes in different media. Strong correlations for the rate of disappearance of PAHs in sediments could not be obtained in relation to most of the parameters evaluated. The analyses showed that the QSAR and QSPR correlations developed for removal rates of PAHs in soils would not be adequate for sediments and plant tissues. Copyright © 2013 Elsevier Ltd. All rights reserved.

The gas/particle partitioning of nitro- and oxy-polycyclic aromatic hydrocarbons in the atmosphere of northern China

NASA Astrophysics Data System (ADS)

Li, Wei; Shen, Guofeng; Yuan, Chenyi; Wang, Chen; Shen, Huizhong; Jiang, Huai; Zhang, Yanyan; Chen, Yuanchen; Su, Shu; Lin, Nan; Tao, Shu

2016-05-01

The gas/particle partitioning of nitro-polycyclic aromatic hydrocarbons (nPAHs) and oxy-PAHs (oPAHs) is pivotal to estimate their environmental fate. Simultaneously measured atmospheric concentrations of nPAHs and oPAHs in both gaseous and particulate phases at 18 sites in northern China make it possible to investigate their partitioning process in a large region. The gas/particle partitioning coefficients (Kp) in this study were higher than those measured in the emission exhausts. The Kp for most individual nPAHs was higher than those for their corresponding parent PAHs. Generally higher Kp values were found at rural field sites compared to values in the rural villages and cities. Temperature, subcooled liquid-vapor pressure (Pl0) and octanol-air partition coefficient (Koa) were all significantly correlated with Kp. The slope values between log Kp and log Pl0, ranging from - 0.54 to - 0.34, indicate that the equilibrium of gas/particle partitioning might not be reached, which could be also revealed from a positive correlation between log Kp and particulate matter (PM) concentrations. Underestimation commonly exists in all three partitioning models, but the predicted values of Kp from the dual model are closer to the measured Kp for derivative PAHs in northern China.

S-HARP: A parallel dynamic spectral partitioner

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

Sohn, A.; Simon, H.

1998-01-01

Computational science problems with adaptive meshes involve dynamic load balancing when implemented on parallel machines. This dynamic load balancing requires fast partitioning of computational meshes at run time. The authors present in this report a fast parallel dynamic partitioner, called S-HARP. The underlying principles of S-HARP are the fast feature of inertial partitioning and the quality feature of spectral partitioning. S-HARP partitions a graph from scratch, requiring no partition information from previous iterations. Two types of parallelism have been exploited in S-HARP, fine grain loop level parallelism and coarse grain recursive parallelism. The parallel partitioner has been implemented in Messagemore » Passing Interface on Cray T3E and IBM SP2 for portability. Experimental results indicate that S-HARP can partition a mesh of over 100,000 vertices into 256 partitions in 0.2 seconds on a 64 processor Cray T3E. S-HARP is much more scalable than other dynamic partitioners, giving over 15 fold speedup on 64 processors while ParaMeTiS1.0 gives a few fold speedup. Experimental results demonstrate that S-HARP is three to 10 times faster than the dynamic partitioners ParaMeTiS and Jostle on six computational meshes of size over 100,000 vertices.« less

Comparative analysis of local spin definitions.

PubMed

Herrmann, Carmen; Reiher, Markus; Hess, Bernd A

2005-01-15

This work provides a survey of the definition of electron spin as a local property and its dependence on several parameters in actual calculations. We analyze one-determinant wave functions constructed from Hartree-Fock and, in particular, from Kohn-Sham orbitals within the collinear approach to electron spin. The scalar total spin operators S2 and Sz are partitioned by projection operators, as introduced by Clark and Davidson, in order to obtain local spin operators SASB and SzA, respectively. To complement the work of Davidson and co-workers, we analyze some features of local spins which have not yet been discussed in sufficient depth. The dependence of local spin on the choice of basis set, density functional, and projector is studied. We also discuss the results of Sz partitioning and show that SzA values depend less on these parameters than SASB values. Furthermore, we demonstrate that for small organic test molecules, a partitioning of Sz with preorthogonalized Lowdin projectors yields nearly the same results as one obtains using atoms-in-molecules projectors. In addition, the physical significance of nonzero SASB values for closed-shell molecules is investigated. It is shown that due to this problem, SASB values are useful for calculations of relative spin values, but not for absolute local spins, where SzA values appear to be better suited.

Canopy rainfall partitioning across an urbanization gradient in forest structure as characterized by terrestrial LiDAR

NASA Astrophysics Data System (ADS)

Mesta, D. C.; Van Stan, J. T., II; Yankine, S. A.; Cote, J. F.; Jarvis, M. T.; Hildebrandt, A.; Friesen, J.; Maldonado, G.

2017-12-01

As urbanization expands, greater forest area is shifting from natural stand structures to urban stand structures, like forest fragments and landscaped tree rows. Changes in forest canopy structure have been found to drastically alter the amount of rainwater reaching the surface. However, stormwater management models generally treat all forest structures (beyond needle versus broadleaved) similarly. This study examines the rainfall partitioning of Pinus spp. canopies along a natural-to-urban forest gradient and compares these to canopy structural measurements using terrestrial LiDAR. Throughfall and meteorological observations were also used to estimate parameters of the commonly-used Gash interception model. Preliminary findings indicate that as forest structure changed from natural, closed canopy conditions to semi-closed canopy fragments and, ultimately, to exposed urban landscaping tree rows, the interchange between throughfall and rainfall interception also changed. This shift in partitioning between throughfall and rainfall interception may be linked to intuitive parameters, like canopy closure and density, as well as more complex metrics, like the fine-scale patterning of gaps (ie, lacunarity). Thus, results indicate that not all forests of the same species should be treated the same by stormwater models. Rather, their canopy structural characteristics should be used to vary their hydrometeorological interactions.

Ibuprofen transport into and through skin from topical formulations: in vitro-in vivo comparison.

PubMed

Herkenne, Christophe; Naik, Aarti; Kalia, Yogeshvar N; Hadgraft, Jonathan; Guy, Richard H

2007-01-01

The goal was to compare ibuprofen transport into and through skin in vivo in man and in vitro (across silicone membranes and freshly excised pig skin) from four marketed formulations. Ibuprofen gels were administered in vivo for 30 minutes. The stratum corneum (SC) at the application site was then tape-stripped, quantified gravimetrically, and extracted for drug analysis. Together with concomitant transepidermal water loss measurements, SC drug concentration-depth profiles were reproducibly determined and fitted mathematically to obtain a partition coefficient, a first-order rate constant related to ibuprofen diffusivity, and the total drug amount in the SC at the end of the application. All derived parameters were consistent across formulations. Ibuprofen permeation data through both silicone membrane and pig ear skin were also fitted to yield partitioning and diffusion parameters. The former revealed that ibuprofen partitioned differently from the gels into this model barrier. Across pig skin, however, better correlation with in vivo results was found. The dermatopharmacokinetic approach, using SC tape-stripping, offers a valid method to assess equivalency between topical drug formulations. In vitro experiments must be extrapolated cautiously to the clinic, especially when complex interactions between real formulations, which deliver both drug and excipients, and the skin occur.

Retention of aroma compounds: an interlaboratory study on the effect of the composition of food matrices on thermodynamic parameters in comparison with water.

PubMed

Kopjar, Mirela; Andriot, Isabelle; Saint-Eve, Anne; Souchon, Isabelle; Guichard, Elisabeth

2010-06-01

Partition coefficients give an indication of the retention of aroma compounds by the food matrix. Data in the literature are obtained by various methods, under various conditions and expressed in various units, and it is thus difficult to compare the results. The aim of the present study was first to obtain gas/water and gas/matrix partition coefficients of selected aroma compounds, at different temperatures, in order to calculate thermodynamic parameters and second to compare the retention of these aroma compounds in different food matrices. Yogurts containing lipids and proteins induced a higher retention of aroma compounds than model gel matrices. The observed effects strongly depend on hydrophobicity of aroma compounds showing a retention for ethyl hexanoate and a salting out effect for ethyl acetate. A small but noticeable decrease in enthalpy of affinity is observed for ethyl butyrate and ethyl hexanoate between water and food matrices, suggesting that the energy needed for the volatilization is lower in matrices than in water. The composition and complexity of a food matrix influence gas/matrix partition coefficients or aroma compounds in function of their hydrophobicity and to a lower extent enthalpy of vaporization. Copyright (c) 2010 Society of Chemical Industry.

Regression modeling of gas-particle partitioning of atmospheric oxidized mercury from temperature data

NASA Astrophysics Data System (ADS)

Cheng, Irene; Zhang, Leiming; Blanchard, Pierrette

2014-10-01

Models describing the partitioning of atmospheric oxidized mercury (Hg(II)) between the gas and fine particulate phases were developed as a function of temperature. The models were derived from regression analysis of the gas-particle partitioning parameters, defined by a partition coefficient (Kp) and Hg(II) fraction in fine particles (fPBM) and temperature data from 10 North American sites. The generalized model, log(1/Kp) = 12.69-3485.30(1/T) (R2 = 0.55; root-mean-square error (RMSE) of 1.06 m3/µg for Kp), predicted the observed average Kp at 7 of the 10 sites. Discrepancies between the predicted and observed average Kp were found at the sites impacted by large Hg sources because the model had not accounted for the different mercury speciation profile and aerosol compositions of different sources. Site-specific equations were also generated from average Kp and fPBM corresponding to temperature interval data. The site-specific models were more accurate than the generalized Kp model at predicting the observations at 9 of the 10 sites as indicated by RMSE of 0.22-0.5 m3/µg for Kp and 0.03-0.08 for fPBM. Both models reproduced the observed monthly average values, except for a peak in Hg(II) partitioning observed during summer at two locations. Weak correlations between the site-specific model Kp or fPBM and observations suggest the role of aerosol composition, aerosol water content, and relative humidity factors on Hg(II) partitioning. The use of local temperature data to parameterize Hg(II) partitioning in the proposed models potentially improves the estimation of mercury cycling in chemical transport models and elsewhere.

Characterization of bovine serum albumin partitioning behaviors in polymer-salt aqueous two-phase systems.

PubMed

Chow, Yin Hui; Yap, Yee Jiun; Tan, Chin Ping; Anuar, Mohd Shamsul; Tejo, Bimo Ario; Show, Pau Loke; Ariff, Arbakariya Bin; Ng, Eng-Poh; Ling, Tau Chuan

2015-07-01

In this paper, a linear relationship is proposed relating the natural logarithm of partition coefficient, ln K for protein partitioning in poly (ethylene glycol) (PEG)-phosphate aqueous two-phase system (ATPS) to the square of tie-line length (TLL(2)). This relationship provides good fits (r(2) > 0.98) to the partition of bovine serum albumin (BSA) in PEG (1450 g/mol, 2000 g/mol, 3350 g/mol, and 4000 g/mol)-phosphate ATPS with TLL of 25.0-50.0% (w/w) at pH 7.0. Results also showed that the plot of ln K against pH for BSA partitioning in the ATPS containing 33.0% (w/w) PEG1450 and 8.0% (w/w) phosphate with varied working pH between 6.0 and 9.0 exhibited a linear relationship which is in good agreement (r(2) = 0.94) with the proposed relationship, ln K = α' pH + β'. These results suggested that both the relationships proposed could be applied to correlate and elucidate the partition behavior of biomolecules in the polymer-salt ATPS. The influence of other system parameters on the partition behavior of BSA was also investigated. An optimum BSA yield of 90.80% in the top phase and K of 2.40 was achieved in an ATPS constituted with 33.0% (w/w) PEG 1450 and 8.0% (w/w) phosphate in the presence of 8.5% (w/w) sodium chloride (NaCl) at pH 9.0 for 0.3% (w/w) BSA load. Copyright © 2014 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Development of TLSER model and QSAR model for predicting partition coefficients of hydrophobic organic chemicals between low density polyethylene film and water.

PubMed

Liu, Huihui; Wei, Mengbi; Yang, Xianhai; Yin, Cen; He, Xiao

2017-01-01

Partition coefficients are vital parameters for measuring accurately the chemicals concentrations by passive sampling devices. Given the wide use of low density polyethylene (LDPE) film in passive sampling, we developed a theoretical linear solvation energy relationship (TLSER) model and a quantitative structure-activity relationship (QSAR) model for the prediction of the partition coefficient of chemicals between LDPE and water (K pew ). For chemicals with the octanol-water partition coefficient (log K ow ) <8, a TLSER model with V x (McGowan volume) and qA - (the most negative charge on O, N, S, X atoms) as descriptors was developed, but the model had relatively low determination coefficient (R 2 ) and cross-validated coefficient (Q 2 ). In order to further explore the theoretical mechanisms involved in the partition process, a QSAR model with four descriptors (MLOGP (Moriguchi octanol-water partition coeff.), P_VSA_s_3 (P_VSA-like on I-state, bin 3), Hy (hydrophilic factor) and NssO (number of atoms of type ssO)) was established, and statistical analysis indicated that the model had satisfactory goodness-of-fit, robustness and predictive ability. For chemicals with log K OW >8, a TLSER model with V x and a QSAR model with MLOGP as descriptor were developed. This is the first paper to explore the models for highly hydrophobic chemicals. The applicability domain of the models, characterized by the Euclidean distance-based method and Williams plot, covered a large number of structurally diverse chemicals, which included nearly all the common hydrophobic organic compounds. Additionally, through mechanism interpretation, we explored the structural features those governing the partition behavior of chemicals between LDPE and water. Copyright © 2016 Elsevier B.V. All rights reserved.

Parametric sensitivity analysis of leachate transport simulations at landfills.

PubMed

Bou-Zeid, E; El-Fadel, M

2004-01-01

This paper presents a case study in simulating leachate generation and transport at a 2000 ton/day landfill facility and assesses leachate migration away from the landfill in order to control associated environmental impacts, particularly on groundwater wells down gradient of the site. The site offers unique characteristics in that it is a former quarry converted to a landfill and is planned to have refuse depths that could reach 100 m, making it one of the deepest in the world. Leachate quantity and potential percolation into the subsurface are estimated using the Hydrologic Evaluation of Landfill Performance (HELP) model. A three-dimensional subsurface model (PORFLOW) was adopted to simulate ground water flow and contaminant transport away from the site. A comprehensive sensitivity analysis to leachate transport control parameters was also conducted. Sensitivity analysis suggests that changes in partition coefficient, source strength, aquifer hydraulic conductivity, and dispersivity have the most significant impact on model output indicating that these parameters should be carefully selected when similar modeling studies are performed. Copyright 2004 Elsevier Ltd.

Mathematical modeling of tetrahydroimidazole benzodiazepine-1-one derivatives as an anti HIV agent

NASA Astrophysics Data System (ADS)

Ojha, Lokendra Kumar

2017-07-01

The goal of the present work is the study of drug receptor interaction via QSAR (Quantitative Structure-Activity Relationship) analysis for 89 set of TIBO (Tetrahydroimidazole Benzodiazepine-1-one) derivatives. MLR (Multiple Linear Regression) method is utilized to generate predictive models of quantitative structure-activity relationships between a set of molecular descriptors and biological activity (IC50). The best QSAR model was selected having a correlation coefficient (r) of 0.9299 and Standard Error of Estimation (SEE) of 0.5022, Fisher Ratio (F) of 159.822 and Quality factor (Q) of 1.852. This model is statistically significant and strongly favours the substitution of sulphur atom, IS i.e. indicator parameter for -Z position of the TIBO derivatives. Two other parameter logP (octanol-water partition coefficient) and SAG (Surface Area Grid) also played a vital role in the generation of best QSAR model. All three descriptor shows very good stability towards data variation in leave-one-out (LOO).

Coupling of computer modeling with in vitro methodologies to reduce animal usage in toxicity testing.

PubMed

Clewell, H J

1993-05-01

The use of in vitro data to support the development of physiologically based pharmacokinetic (PBPK) models and to reduce the requirement for in vivo testing is demonstrated by three examples. In the first example, polychlorotrifluoroethylene, in vitro studies comparing metabolism and tissue response in rodents and primates made it possible to obtain definitive data for a human risk assessment without resorting to additional in vivo studies with primates. In the second example, a PBPK model for organophosphate esters was developed in which the parameters defining metabolism, tissue partitioning, and enzyme inhibition were all characterized by in vitro studies, and the rest of the model parameters were established from the literature. The resulting model was able to provide a coherent description of enzyme inhibition following both acute and chronic exposures in mice, rats, and humans. In the final example, the carcinogenic risk assessment for methylene chloride was refined by the incorporation of in vitro data on human metabolism into a PBPK model.

Parameterized Complexity Results for General Factors in Bipartite Graphs with an Application to Constraint Programming

NASA Astrophysics Data System (ADS)

Gutin, Gregory; Kim, Eun Jung; Soleimanfallah, Arezou; Szeider, Stefan; Yeo, Anders

The NP-hard general factor problem asks, given a graph and for each vertex a list of integers, whether the graph has a spanning subgraph where each vertex has a degree that belongs to its assigned list. The problem remains NP-hard even if the given graph is bipartite with partition U ⊎ V, and each vertex in U is assigned the list {1}; this subproblem appears in the context of constraint programming as the consistency problem for the extended global cardinality constraint. We show that this subproblem is fixed-parameter tractable when parameterized by the size of the second partite set V. More generally, we show that the general factor problem for bipartite graphs, parameterized by |V |, is fixed-parameter tractable as long as all vertices in U are assigned lists of length 1, but becomes W[1]-hard if vertices in U are assigned lists of length at most 2. We establish fixed-parameter tractability by reducing the problem instance to a bounded number of acyclic instances, each of which can be solved in polynomial time by dynamic programming.

An efficient sampling approach for variance-based sensitivity analysis based on the law of total variance in the successive intervals without overlapping

NASA Astrophysics Data System (ADS)

Yun, Wanying; Lu, Zhenzhou; Jiang, Xian

2018-06-01

To efficiently execute the variance-based global sensitivity analysis, the law of total variance in the successive intervals without overlapping is proved at first, on which an efficient space-partition sampling-based approach is subsequently proposed in this paper. Through partitioning the sample points of output into different subsets according to different inputs, the proposed approach can efficiently evaluate all the main effects concurrently by one group of sample points. In addition, there is no need for optimizing the partition scheme in the proposed approach. The maximum length of subintervals is decreased by increasing the number of sample points of model input variables in the proposed approach, which guarantees the convergence condition of the space-partition approach well. Furthermore, a new interpretation on the thought of partition is illuminated from the perspective of the variance ratio function. Finally, three test examples and one engineering application are employed to demonstrate the accuracy, efficiency and robustness of the proposed approach.

Interaction of Airspace Partitions and Traffic Flow Management Delay with Weather

NASA Technical Reports Server (NTRS)

Lee, Hak-Tae; Chatterji, Gano B.; Palopo, Kee

2011-01-01

The interaction of partitioning the airspace and delaying flights in the presence of convective weather is explored to study how re-partitioning the airspace can help reduce congestion and delay. Three approaches with varying complexities are employed to compute the ground delays.In the first approach, an airspace partition of 335 high-altitude sectors that is based on clear weather day traffic is used. Routes are then created to avoid regions of convective weather. With traffic flow management, this approach establishes the baseline with per-flight delay of 8.4 minutes. In the second approach, traffic flow management is used to select routes and assign departure delays such that only the airport capacity constraints are met. This results in 6.7 minutes of average departure delay. The airspace is then partitioned with a specific capacity. It is shown that airspace-capacity-induced delay can be reduced to zero ata cost of 20percent more sectors for the examined scenario.

Increased antioxidant efficacy of tocopherols by surfactant solubilization in oil-in-water emulsions.

PubMed

Kiralan, S Sezer; Doğu-Baykut, Esra; Kittipongpittaya, Ketinun; McClements, David Julian; Decker, Eric A

2014-10-29

The physical location of antioxidants in oil-in-water emulsions can have significant influence on their free radical scavenging activity and ability to inhibit lipid oxidation. We aimed to determine the effect of the surfactant concentration on the partitioning behavior of tocopherols (α, γ, and δ) in oil-in-water emulsions. Tween 20 (0.1, 0.5, and 1%) increased the partitioning of the tocopherols into the aqueous phase via the formation of Tween 20-tocopherol comicelles. Partitioning behavior of antioxidants was dependent upon the number of methyl groups and, thus, polarity of the tocopherols. δ-Tocopherol (one methyl group) exhibited the most partitioning into the aqueous phase, while α-tocopherol (three methyl groups) had the lowest partitioning. Lipid oxidation studies showed that the antioxidant activity of δ- and α-tocopherols was enhanced by adding Tween 20 to oil-in-water emulsions. This work suggests that surfactant micelles could increase the antioxidant activity of tocopherols by changing their physical location.

A Formal Model of Partitioning for Integrated Modular Avionics

NASA Technical Reports Server (NTRS)

DiVito, Ben L.

1998-01-01

The aviation industry is gradually moving toward the use of integrated modular avionics (IMA) for civilian transport aircraft. An important concern for IMA is ensuring that applications are safely partitioned so they cannot interfere with one another. We have investigated the problem of ensuring safe partitioning and logical non-interference among separate applications running on a shared Avionics Computer Resource (ACR). This research was performed in the context of ongoing standardization efforts, in particular, the work of RTCA committee SC-182, and the recently completed ARINC 653 application executive (APEX) interface standard. We have developed a formal model of partitioning suitable for evaluating the design of an ACR. The model draws from the mathematical modeling techniques developed by the computer security community. This report presents a formulation of partitioning requirements expressed first using conventional mathematical notation, then formalized using the language of SRI'S Prototype Verification System (PVS). The approach is demonstrated on three candidate designs, each an abstraction of features found in real systems.

Size-dependent forced PEG partitioning into channels: VDAC, OmpC, and α-hemolysin

DOE PAGES

Aksoyoglu, M. Alphan; Podgornik, Rudolf; Bezrukov, Sergey M.; ...

2016-07-27

Nonideal polymer mixtures of PEGs of different molecular weights partition differently into nanosize protein channels. Here, we assess the validity of the recently proposed theoretical approach of forced partitioning for three structurally different beta-barrel channels: voltage-dependent anion channel from outer mitochondrial membrane VDAC, bacterial porin OmpC (outer membrane protein C), and bacterial channel-forming toxin alpha-hemolysin. Our interpretation is based on the idea that relatively less-penetrating polymers push the more easily penetrating ones into nanosize channels in excess of their bath concentration. Comparison of the theory with experiments is excellent for VDAC. Polymer partitioning data for the other two channels aremore » consistent with theory if additional assumptions regarding the energy penalty of pore penetration are included. In conclusion, the obtained results demonstrate that the general concept of "polymers pushing polymers" is helpful in understanding and quantification of concrete examples of size-dependent forced partitioning of polymers into protein nanopores.« less

Size-dependent forced PEG partitioning into channels: VDAC, OmpC, and α-hemolysin

PubMed Central

Aksoyoglu, M. Alphan; Podgornik, Rudolf; Bezrukov, Sergey M.; Gurnev, Philip A.; Muthukumar, Murugappan; Parsegian, V. Adrian

2016-01-01

Nonideal polymer mixtures of PEGs of different molecular weights partition differently into nanosize protein channels. Here, we assess the validity of the recently proposed theoretical approach of forced partitioning for three structurally different β-barrel channels: voltage-dependent anion channel from outer mitochondrial membrane VDAC, bacterial porin OmpC (outer membrane protein C), and bacterial channel-forming toxin α-hemolysin. Our interpretation is based on the idea that relatively less-penetrating polymers push the more easily penetrating ones into nanosize channels in excess of their bath concentration. Comparison of the theory with experiments is excellent for VDAC. Polymer partitioning data for the other two channels are consistent with theory if additional assumptions regarding the energy penalty of pore penetration are included. The obtained results demonstrate that the general concept of “polymers pushing polymers” is helpful in understanding and quantification of concrete examples of size-dependent forced partitioning of polymers into protein nanopores. PMID:27466408

Predicting dense nonaqueous phase liquid dissolution using a simplified source depletion model parameterized with partitioning tracers

NASA Astrophysics Data System (ADS)

Basu, Nandita B.; Fure, Adrian D.; Jawitz, James W.

2008-07-01

Simulations of nonpartitioning and partitioning tracer tests were used to parameterize the equilibrium stream tube model (ESM) that predicts the dissolution dynamics of dense nonaqueous phase liquids (DNAPLs) as a function of the Lagrangian properties of DNAPL source zones. Lagrangian, or stream-tube-based, approaches characterize source zones with as few as two trajectory-integrated parameters, in contrast to the potentially thousands of parameters required to describe the point-by-point variability in permeability and DNAPL in traditional Eulerian modeling approaches. The spill and subsequent dissolution of DNAPLs were simulated in two-dimensional domains having different hydrologic characteristics (variance of the log conductivity field = 0.2, 1, and 3) using the multiphase flow and transport simulator UTCHEM. Nonpartitioning and partitioning tracers were used to characterize the Lagrangian properties (travel time and trajectory-integrated DNAPL content statistics) of DNAPL source zones, which were in turn shown to be sufficient for accurate prediction of source dissolution behavior using the ESM throughout the relatively broad range of hydraulic conductivity variances tested here. The results were found to be relatively insensitive to travel time variability, suggesting that dissolution could be accurately predicted even if the travel time variance was only coarsely estimated. Estimation of the ESM parameters was also demonstrated using an approximate technique based on Eulerian data in the absence of tracer data; however, determining the minimum amount of such data required remains for future work. Finally, the stream tube model was shown to be a more unique predictor of dissolution behavior than approaches based on the ganglia-to-pool model for source zone characterization.

A Bayesian partition modelling approach to resolve spatial variability in climate records from borehole temperature inversion

NASA Astrophysics Data System (ADS)

Hopcroft, Peter O.; Gallagher, Kerry; Pain, Christopher C.

2009-08-01

Collections of suitably chosen borehole profiles can be used to infer large-scale trends in ground-surface temperature (GST) histories for the past few hundred years. These reconstructions are based on a large database of carefully selected borehole temperature measurements from around the globe. Since non-climatic thermal influences are difficult to identify, representative temperature histories are derived by averaging individual reconstructions to minimize the influence of these perturbing factors. This may lead to three potentially important drawbacks: the net signal of non-climatic factors may not be zero, meaning that the average does not reflect the best estimate of past climate; the averaging over large areas restricts the useful amount of more local climate change information available; and the inversion methods used to reconstruct the past temperatures at each site must be mathematically identical and are therefore not necessarily best suited to all data sets. In this work, we avoid these issues by using a Bayesian partition model (BPM), which is computed using a trans-dimensional form of a Markov chain Monte Carlo algorithm. This then allows the number and spatial distribution of different GST histories to be inferred from a given set of borehole data by partitioning the geographical area into discrete partitions. Profiles that are heavily influenced by non-climatic factors will be partitioned separately. Conversely, profiles with climatic information, which is consistent with neighbouring profiles, will then be inferred to lie in the same partition. The geographical extent of these partitions then leads to information on the regional extent of the climatic signal. In this study, three case studies are described using synthetic and real data. The first demonstrates that the Bayesian partition model method is able to correctly partition a suite of synthetic profiles according to the inferred GST history. In the second, more realistic case, a series of temperature profiles are calculated using surface air temperatures of a global climate model simulation. In the final case, 23 real boreholes from the United Kingdom, previously used for climatic reconstructions, are examined and the results compared with a local instrumental temperature series and the previous estimate derived from the same borehole data. The results indicate that the majority (17) of the 23 boreholes are unsuitable for climatic reconstruction purposes, at least without including other thermal processes in the forward model.

Experimental study of trace element partitioning between enstatite and melt in enstatite chondrites at low oxygen fugacities and 5 GPa

NASA Astrophysics Data System (ADS)

Cartier, Camille; Hammouda, Tahar; Doucelance, Régis; Boyet, Maud; Devidal, Jean-Luc; Moine, Bertrand

2014-04-01

In order to investigate the influence of very reducing conditions, we report enstatite-melt trace element partition coefficients (D) obtained on enstatite chondrite material at 5 GPa and under oxygen fugacities (fO2) ranging between 0.8 and 8.2 log units below the iron-wustite (IW) buffer. Experiments were conducted in a multianvil apparatus between 1580 and 1850 °C, using doped (Sc, V, REE, HFSE, U, Th) starting materials. We used a two-site lattice strain model and a Monte-Carlo-type approach to model experimentally determined partition coefficient data. The model can fit our partitioning data, i.e. trace elements repartition in enstatite, which provides evidence for the attainment of equilibrium in our experiments. The precision on the lattice strain model parameters obtained from modelling does not enable determination of the influence of intensive parameters on crystal chemical partitioning, within our range of conditions (fO2, P, T, composition). We document the effect of variable oxygen fugacity on the partitioning of multivalent elements. Cr and V, which are trivalent in the pyroxene at around IW - 1 are reduced to 2+ state with increasingly reducing conditions, thus affecting their partition coefficients. In our range of redox conditions Ti is always present as a mixture between 4+ and 3+ states. However the Ti3+-Ti4+ ratio increases strongly with increasingly reducing conditions. Moreover in highly reducing conditions, Nb and Ta, that usually are pentavalent in magmatic systems, appear to be reduced to lower valence species, which may be Nb2+ and Ta3+. We propose a new proxy for fO2 based on D(Cr)/D(V). Our new data extend the redox range covered by previous studies and allows this proxy to be used in the whole range of redox conditions of the solar system objects. We selected trace-element literature data of six chondrules on the criterion of their equilibrium. Applying the proxy to opx-matrix systems, we estimated that three type I chondrules have equilibrated at IW - 7 ± 1, one type I chondrule at IW - 4 ± 1, and two type II chondrules at IW + 3 ± 1. This first accurate estimation of enstatite-melt fO2 for type I chondrules is very close to CAI values. Find the best-fit for trivalent elements. We set the r0M1 (3+) range to 0.55-0.75 Å, based on visual observations of the datapoints. For the other variables we have set boundary values beyond which the solutions would be unacceptable. For example, r0M2 (3+) has to be larger than r0M1 (3+). Finally we restricted the D0 range as follow: 0.2 r0(3+) > r0(4+) (see van Westrenen et al., 2000, for explanation), together with visual observation of our experimental data. D0 ranges: 1 < D0M1(2+) < 100; D0M2 (3+) < D0M2(2+) < 100 ; 0.01 < D0M1(4+) < 0.1 ; 0.0001 < D0M2(4+) < 0.01. These ranges are based on visual observation of our experimental data.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Multi-scale modularity and motif distributional effect in metabolic networks.

PubMed

Gao, Shang; Chen, Alan; Rahmani, Ali; Zeng, Jia; Tan, Mehmet; Alhajj, Reda; Rokne, Jon; Demetrick, Douglas; Wei, Xiaohui

2016-01-01

Metabolism is a set of fundamental processes that play important roles in a plethora of biological and medical contexts. It is understood that the topological information of reconstructed metabolic networks, such as modular organization, has crucial implications on biological functions. Recent interpretations of modularity in network settings provide a view of multiple network partitions induced by different resolution parameters. Here we ask the question: How do multiple network partitions affect the organization of metabolic networks? Since network motifs are often interpreted as the super families of evolved units, we further investigate their impact under multiple network partitions and investigate how the distribution of network motifs influences the organization of metabolic networks. We studied Homo sapiens, Saccharomyces cerevisiae and Escherichia coli metabolic networks; we analyzed the relationship between different community structures and motif distribution patterns. Further, we quantified the degree to which motifs participate in the modular organization of metabolic networks.

Finite-size analysis of the detectability limit of the stochastic block model

NASA Astrophysics Data System (ADS)

Young, Jean-Gabriel; Desrosiers, Patrick; Hébert-Dufresne, Laurent; Laurence, Edward; Dubé, Louis J.

2017-06-01

It has been shown in recent years that the stochastic block model is sometimes undetectable in the sparse limit, i.e., that no algorithm can identify a partition correlated with the partition used to generate an instance, if the instance is sparse enough and infinitely large. In this contribution, we treat the finite case explicitly, using arguments drawn from information theory and statistics. We give a necessary condition for finite-size detectability in the general SBM. We then distinguish the concept of average detectability from the concept of instance-by-instance detectability and give explicit formulas for both definitions. Using these formulas, we prove that there exist large equivalence classes of parameters, where widely different network ensembles are equally detectable with respect to our definitions of detectability. In an extensive case study, we investigate the finite-size detectability of a simplified variant of the SBM, which encompasses a number of important models as special cases. These models include the symmetric SBM, the planted coloring model, and more exotic SBMs not previously studied. We conclude with three appendices, where we study the interplay of noise and detectability, establish a connection between our information-theoretic approach and random matrix theory, and provide proofs of some of the more technical results.

Determination of partition and diffusion coefficients of formaldehyde in selected building materials and impact of relative humidity.

PubMed

Xu, Jing; Zhang, Jianshun S; Liu, Xiaoyu; Gao, Zhi

2012-06-01

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50%, and 70% RH). The "green" materials contained recycled materials and were friendly to environment. A dynamic dual-chamber test method was used. Results showed that a higher relative humidity led to a larger effective diffusion coefficient for two kinds of wallboards and carpet. The carpet was also found to be very permeable resulting in an effective diffusion coefficient at the same order of magnitude with the formaldehyde diffusion coefficient in air. The partition coefficient (K(ma)) of formaldehyde in conventional wallboard was 1.52 times larger at 50% RH than at 20% RH, whereas it decreased slightly from 50% to 70% RH, presumably due to the combined effects of water solubility of formaldehyde and micro-pore blocking by condensed moisture at the high RH level. The partition coefficient of formaldehyde increased slightly with the increase of relative humidity in "green" wallboard and "green" carpet. At the same relative humidity level, the "green" wallboard had larger partition coefficient and effective diffusion coefficient than the conventional wallboard, presumably due to the micro-pore structure differences between the two materials. The data generated could be used to assess the sorption effects of formaldehyde on building materials and to evaluate its impact on the formaldehyde concentration in buildings.

Investigation of measureable parameters that correlate with automatic target recognition performance in synthetic aperture sonar

NASA Astrophysics Data System (ADS)

Gazagnaire, Julia; Cobb, J. T.; Isaacs, Jason

2015-05-01

There is a desire in the Mine Counter Measure community to develop a systematic method to predict and/or estimate the performance of Automatic Target Recognition (ATR) algorithms that are detecting and classifying mine-like objects within sonar data. Ideally, parameters exist that can be measured directly from the sonar data that correlate with ATR performance. In this effort, two metrics were analyzed for their predictive potential using high frequency synthetic aperture sonar (SAS) images. The first parameter is a measure of contrast. It is essentially the variance in pixel intensity over a fixed partition of relatively small size. An analysis was performed to determine the optimum block size for this contrast calculation. These blocks were then overlapped in the horizontal and vertical direction over the entire image. The second parameter is the one-dimensional K-shape parameter. The K-distribution is commonly used to describe sonar backscatter return from range cells that contain a finite number of scatterers. An Ada-Boosted Decision Tree classifier was used to calculate the probability of classification (Pc) and false alarm rate (FAR) for several types of targets in SAS images from three different data sets. ROC curves as a function of the measured parameters were generated and the correlation between the measured parameters in the vicinity of each of the contacts and the ATR performance was investigated. The contrast and K-shape parameters were considered separately. Additionally, the contrast and K-shape parameter were associated with background texture types using previously labeled high frequency SAS images.

Estimation of the ARNO model baseflow parameters using daily streamflow data

NASA Astrophysics Data System (ADS)

Abdulla, F. A.; Lettenmaier, D. P.; Liang, Xu

1999-09-01

An approach is described for estimation of baseflow parameters of the ARNO model, using historical baseflow recession sequences extracted from daily streamflow records. This approach allows four of the model parameters to be estimated without rainfall data, and effectively facilitates partitioning of the parameter estimation procedure so that parsimonious search procedures can be used to estimate the remaining storm response parameters separately. Three methods of optimization are evaluated for estimation of four baseflow parameters. These methods are the downhill Simplex (S), Simulated Annealing combined with the Simplex method (SA) and Shuffled Complex Evolution (SCE). These estimation procedures are explored in conjunction with four objective functions: (1) ordinary least squares; (2) ordinary least squares with Box-Cox transformation; (3) ordinary least squares on prewhitened residuals; (4) ordinary least squares applied to prewhitened with Box-Cox transformation of residuals. The effects of changing the seed random generator for both SA and SCE methods are also explored, as are the effects of the bounds of the parameters. Although all schemes converge to the same values of the objective function, SCE method was found to be less sensitive to these issues than both the SA and the Simplex schemes. Parameter uncertainty and interactions are investigated through estimation of the variance-covariance matrix and confidence intervals. As expected the parameters were found to be correlated and the covariance matrix was found to be not diagonal. Furthermore, the linearized confidence interval theory failed for about one-fourth of the catchments while the maximum likelihood theory did not fail for any of the catchments.

pH recycling aqueous two-phase systems applied in extraction of Maitake β-Glucan and mechanism analysis using low-field nuclear magnetic resonance.

PubMed

Hou, Huiyun; Cao, Xuejun

2015-07-31

In this paper, a recycling aqueous two-phase systems (ATPS) based on two pH-response copolymers PADB and PMDM were used in purification of β-Glucan from Grifola frondosa. The main parameters, such as polymer concentration, type and concentration of salt, extraction temperature and pH, were investigated to optimize partition conditions. The results demonstrated that β-Glucan was extracted into PADB-rich phase, while impurities were extracted into PMDM-rich phase. In this 2.5% PADB/2.5% PMDM ATPS, 7.489 partition coefficient and 96.92% extraction recovery for β-Glucan were obtained in the presence of 30mmol/L KBr, at pH 8.20, 30°C. The phase-forming copolymers could be recycled by adjusting pH, with recoveries of over 96.0%. Furthermore, the partition mechanism of Maitake β-Glucan in PADB/PMDM aqueous two-phase systems was studied. Fourier transform infrared spectra, ForteBio Octet system and low-field nuclear magnetic resonance (LF-NMR) were introduced for elucidating the partition mechanism of β-Glucan. Especially, LF-NMR was firstly used in the mechanism analysis in partition of aqueous two-phase systems. The change of transverse relaxation time (T2) in ATPS could reflect the interaction between polymers and β-Glucan. Copyright © 2015 Elsevier B.V. All rights reserved.

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1994-01-01

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Evidence for melt partitioning between olivine and orthopyroxene in partially molten harzburgite

NASA Astrophysics Data System (ADS)

Miller, K.; Zhu, W.; Montesi, L. G.; Le Roux, V.; Gaetani, G. A.

2013-12-01

During melting at mid-ocean ridges, melt is driven into an equilibrium, minimum-energy configuration by surface energy gradients between solid-solid and solid-liquid phase boundaries. Such a configuration, where melt is mostly restricted to three and four-grain junctions, acts as a porous medium through which melt can percolate to the surface. For a monomineralic system, melt is distributed evenly among all grains. However, in mineralogical heterogeneous systems, melt partitions unevenly between the various solid phases to minimize the total energy of the system. In a ocean ridge melting environment, where olivine is often juxtaposed against orthopyroxene (opx), lithologic partitioning is expected to turn olivine-rich regions into high-permeability conduits, through which melt can be quickly extracted, drastically increasing the permeability of the mantle [Zhu and Hirth, 2003]. Lithologic partitioning has been demonstrated in experiments using analogue systems [Watson, 1999]; however, to date, no experiment has confirmed its existence in partially molten mantle systems. We present experimental results that determine the degree of melt partitioning between olivine and opx in partially molten harzburgites. Samples were prepared from a powdered mixture of oxides and carbonates and then hot-pressed in a solid-media piston-cylinder apparatus at 1350°C and 1.5GPa [Zhu et al., 2011] to achieve an 82/18 vol. % ratio of olivine to opx. Prior to hot-pressing, basalt was added to the powdered mixtures in various proportions to test for lithologic partitioning across a range of melt fractions. Three-dimensional, 700nm-resolution images of our samples were obtained using synchrotron X-ray microtomography on the 2BM station of the Advanced Photon Source at Argonne National Labs. Image data were filtered using an anisotropic diffusion filter to enhance phase contrast and then segmented to produce binary representations of each phase. In order to quantitatively demonstrate lithologic melt partitioning in our samples, we digitally segment each grain and then fit a sample window, slightly larger than the grain, to calculate the local melt volume fraction. Our results show strong evidence for lithologic partitioning in partially molten harzburgite systems, in a ~2 to 1 ratio of local melt fraction, between olivine and opx across the range of melt fractions tested. We also present permeability, grain size, and connectivity analyses of our samples in order to evaluate the effects of melt partitioning on melt migration rates at mid-ocean ridges, as well as at other locations in the Earth where partial melting occurs. References Watson, E. B. (1999), Lithologic partitioning of fluids and melts, American Minerologist, 84, 1693-1710. Zhu, W., and G. Hirth (2003), A network model for permeability in partially molten rocks, Earth Planet. Sci. Lett., 212(3-4), 407-416, doi:10.1016/S0012-821X(03)00264-4. Zhu, W., G. A. Gaetani, F. Fusseis, L. G. J. Montési, and F. De Carlo (2011), Microtomography of partially molten rocks: three-dimensional melt distribution in mantle peridotite, Science, 332(6025), 88-91, doi:10.1126/science.1202221.

Recognition and characterization of hierarchical interstellar structure. II - Structure tree statistics

NASA Technical Reports Server (NTRS)

Houlahan, Padraig; Scalo, John

1992-01-01

A new method of image analysis is described, in which images partitioned into 'clouds' are represented by simplified skeleton images, called structure trees, that preserve the spatial relations of the component clouds while disregarding information concerning their sizes and shapes. The method can be used to discriminate between images of projected hierarchical (multiply nested) and random three-dimensional simulated collections of clouds constructed on the basis of observed interstellar properties, and even intermediate systems formed by combining random and hierarchical simulations. For a given structure type, the method can distinguish between different subclasses of models with different parameters and reliably estimate their hierarchical parameters: average number of children per parent, scale reduction factor per level of hierarchy, density contrast, and number of resolved levels. An application to a column density image of the Taurus complex constructed from IRAS data is given. Moderately strong evidence for a hierarchical structural component is found, and parameters of the hierarchy, as well as the average volume filling factor and mass efficiency of fragmentation per level of hierarchy, are estimated. The existence of nested structure contradicts models in which large molecular clouds are supposed to fragment, in a single stage, into roughly stellar-mass cores.

Images in quantum entanglement

NASA Astrophysics Data System (ADS)

Bowden, G. J.

2009-08-01

A system for classifying and quantifying entanglement in spin 1/2 pure states is presented based on simple images. From the image point of view, an entangled state can be described as a linear superposition of separable object wavefunction ΨO plus a portion of its own inverse image. Bell states can be defined in this way: \\Psi = 1/\\sqrt 2 (\\Psi _O \\pm \\Psi _I ). Using the method of images, the three-spin 1/2 system is discussed in some detail. This system can exhibit exclusive three-particle ν123 entanglement, two-particle entanglements ν12, ν13, ν23 and/or mixtures of all four. All four image states are orthogonal both to each other and to the object wavefunction. In general, five entanglement parameters ν12, ν13, ν23, ν123 and phi123 are required to define the general entangled state. In addition, it is shown that there is considerable scope for encoding numbers, at least from the classical point of view but using quantum-mechanical principles. Methods are developed for their extraction. It is shown that concurrence can be used to extract even-partite, but not odd-partite information. Additional relationships are also presented which can be helpful in the decoding process. However, in general, numerical methods are mandatory. A simple roulette method for decoding is presented and discussed. But it is shown that if the encoder chooses to use transcendental numbers for the angles defining the target function (α1, β1), etc, the method rapidly turns into the Devil's roulette, requiring finer and finer angular steps.

Energetics of a two-phase model of lithospheric damage, shear localization and plate-boundary formation

NASA Astrophysics Data System (ADS)

Bercovici, David; Ricard, Yanick

2003-03-01

The two-phase theory for compaction and damage proposed by Bercovici et al. (2001a, J. Geophys. Res.,106, 8887-8906) employs a nonequilibrium relation between interfacial surface energy, pressure and viscous deformation, thereby providing a model for damage (void generation and microcracking) and a continuum description of weakening, failure and shear localization. Here we examine further variations of the model which consider (1) how interfacial surface energy, when averaged over the mixture, appears to be partitioned between phases; (2) how variability in deformational-work partitioning greatly facilitates localization; and (3) how damage and localization are manifested in heat output and bulk energy exchange. Microphysical considerations of molecular bonding and activation energy suggest that the apparent partitioning of surface energy between phases goes as the viscosity of the phases. When such partitioning is used in the two-phase theory, it captures the melt-compaction theory of McKenzie (1984, J. Petrol.,25, 713-765) exactly, as well as the void-damage theory proposed in a companion paper (Ricard & Bercovici, submitted). Calculations of 1-D shear localization with this variation of the theory still show at least three possible regimes of damage and localization: at low stress is weak localization with diffuse slowly evolving shear bands; at higher stress strong localization with narrow rapidly growing bands exists; and at yet higher shear stress it is possible for the system to undergo broadly distributed damage and no localization. However, the intensity of localization is strongly controlled by the variability of the deformational-work partitioning with dilation rate, represented by the parameter γ. For γ>> 1, extreme localization is allowed, with sharp profiles in porosity (weak zones), nearly discontinuous separation velocities and effectively singular dilation rates. Finally, the bulk heat output is examined for the 1-D system to discern how much deformational work is effectively stored as surface energy. In the high-stress, distributed-damage cases, heat output is reduced as more interfacial surface energy is created. Yet, in either the weak or strong localizing cases, the system always releases surface energy, regardless of the presence of damage or not, and thus slightly more heat is in fact released than energy is input through external work. Moreover, increased levels of damage (represented by the maximum work-partitioning f*) make the localizing system release surface energy faster as damage enhances phase separation and focusing of the porosity field, thus yielding more rapid loss of net interfacial surface area. However, when cases with different levels of damage are compared at similar stages of development (say, the peak porosity of the localization) it is apparent that increased damage causes smaller relative heat release and retards loss of net interfacial surface energy. The energetics and energy partitioning of this damage and shear-localization model are applied to estimating the energy costs of forming plate boundaries and generating plates from mantle convection.

Accelerating calculations of RNA secondary structure partition functions using GPUs

PubMed Central

2013-01-01

Background RNA performs many diverse functions in the cell in addition to its role as a messenger of genetic information. These functions depend on its ability to fold to a unique three-dimensional structure determined by the sequence. The conformation of RNA is in part determined by its secondary structure, or the particular set of contacts between pairs of complementary bases. Prediction of the secondary structure of RNA from its sequence is therefore of great interest, but can be computationally expensive. In this work we accelerate computations of base-pair probababilities using parallel graphics processing units (GPUs). Results Calculation of the probabilities of base pairs in RNA secondary structures using nearest-neighbor standard free energy change parameters has been implemented using CUDA to run on hardware with multiprocessor GPUs. A modified set of recursions was introduced, which reduces memory usage by about 25%. GPUs are fastest in single precision, and for some hardware, restricted to single precision. This may introduce significant roundoff error. However, deviations in base-pair probabilities calculated using single precision were found to be negligible compared to those resulting from shifting the nearest-neighbor parameters by a random amount of magnitude similar to their experimental uncertainties. For large sequences running on our particular hardware, the GPU implementation reduces execution time by a factor of close to 60 compared with an optimized serial implementation, and by a factor of 116 compared with the original code. Conclusions Using GPUs can greatly accelerate computation of RNA secondary structure partition functions, allowing calculation of base-pair probabilities for large sequences in a reasonable amount of time, with a negligible compromise in accuracy due to working in single precision. The source code is integrated into the RNAstructure software package and available for download at http://rna.urmc.rochester.edu. PMID:24180434

Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances

NASA Astrophysics Data System (ADS)

Yuan, Quan; Ma, Guangcai; Xu, Ting; Serge, Bakire; Yu, Haiying; Chen, Jianrong; Lin, Hongjun

2016-10-01

Poly-/perfluoroalkyl substances (PFASs) are a class of synthetic fluorinated organic substances that raise increasing concern because of their environmental persistence, bioaccumulation and widespread presence in various environment media and organisms. PFASs can be released into the atmosphere through both direct and indirect sources, and the gas/particle partition coefficient (KP) is an important parameter that helps us to understand their atmospheric behavior. In this study, we developed a temperature-dependent predictive model for log KP of PFASs and analyzed the molecular mechanism that governs their partitioning equilibrium between gas phase and particle phase. All theoretical computation was carried out at B3LYP/6-31G (d, p) level based on neutral molecular structures by Gaussian 09 program package. The regression model has a good statistical performance and robustness. The application domain has also been defined according to OECD guidance. The mechanism analysis shows that electrostatic interaction and dispersion interaction play the most important role in the partitioning equilibrium. The developed model can be used to predict log KP values of neutral fluorotelomer alcohols and perfluor sulfonamides/sulfonamidoethanols with different substitutions at nitrogen atoms, providing basic data for their ecological risk assessment.

A comparison of two methods for determining copper partitioning in oxidized sediments

USGS Publications Warehouse

Luoma, S.N.

1986-01-01

Model estimations of the proportion of Cu in oxidized sediments associated with extractable organic materials show some agreement with the proportion of Cu extracted from those sediments with ammonium hydroxide. Data were from 17 estuaries of widely differing sediment chemistry. The modelling and extraction methods agreed best where concentrations of organic materials were either in very high concentrations, relative to other sediment components, or in very low concentrations. In the range of component concentrations where the model predicted Cu should be distributed among a variety of components, agreement between the methods was poor. Both approaches indicated that Cu was predominantly partitioned to organic materials in some sediments, and predominantly partitioned to other components (most probably iron oxides and manganese oxides) in other sediments, and that these differences were related to the relative abundances of the specific components in the sediment. Although the results of the two methods of estimating Cu partitioning to organics correlated significantly among 24 stations from the 17 estuaries, the variability in the relationship suggested refinement of parameter values and verification of some important assumptions were essential to the further development of a reasonable model. ?? 1986.

Sound transmission through lightweight double-leaf partitions: theoretical modelling

NASA Astrophysics Data System (ADS)

Wang, J.; Lu, T. J.; Woodhouse, J.; Langley, R. S.; Evans, J.

2005-09-01

This paper presents theoretical modelling of the sound transmission loss through double-leaf lightweight partitions stiffened with periodically placed studs. First, by assuming that the effect of the studs can be replaced with elastic springs uniformly distributed between the sheathing panels, a simple smeared model is established. Second, periodic structure theory is used to develop a more accurate model taking account of the discrete placing of the studs. Both models treat incident sound waves in the horizontal plane only, for simplicity. The predictions of the two models are compared, to reveal the physical mechanisms determining sound transmission. The smeared model predicts relatively simple behaviour, in which the only conspicuous features are associated with coincidence effects with the two types of structural wave allowed by the partition model, and internal resonances of the air between the panels. In the periodic model, many more features are evident, associated with the structure of pass- and stop-bands for structural waves in the partition. The models are used to explain the effects of incidence angle and of the various system parameters. The predictions are compared with existing test data for steel plates with wooden stiffeners, and good agreement is obtained.

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

PubMed

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm.

PubMed

Awonaike, Boluwatife; Wang, Chen; Goss, Kai-Uwe; Wania, Frank

2017-03-22

Functional groups attached to polycyclic aromatic hydrocarbons (PAHs) can significantly modify the environmental fate of the parent compound. Equilibrium partition coefficients, which are essential for describing the environmental phase distribution of a compound, are largely unavailable for substituted PAHs (SPAHs). Here, COSMOtherm, a software based on quantum-chemical calculations is used to estimate the atmospherically relevant partition coefficients between the gas phase, the aqueous bulk phase, the water surface and the water insoluble organic matter phase, as well as the salting-out coefficients, for naphthalene, anthracene, phenanthrene, benz(a)anthracene, benzo(a)pyrene and dibenz(a,h)anthracene and 62 of their substituted counterparts. They serve as input parameters for the calculation of equilibrium phase distribution of these compounds in aerosols and clouds. Our results, which were compared with available experimental data, show that the effect of salts, the adsorption to the water surface and the dissolution in a bulk aqueous phase can be safely neglected when estimating the gas-particle partitioning of SPAHs in aerosols. However, for small PAHs with more than one polar functional group the aqueous phase can be the dominant reservoir in a cloud.

Measuring nonpolar organic contaminant partitioning in three Norwegian sediments using polyethylene passive samplers.

PubMed

Allan, Ian J; Ruus, Anders; Schaanning, Morten T; Macrae, Kenneth J; Næs, Kristoffer

2012-04-15

Freely dissolved pore water concentrations of polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), penta- and hexachlorobenzene (PeCB and HCB), octachlorostyrene (OCS), p,p'-DDE and p,p'-DDD were measured in bottom sediments from three sites in Norway. Sediments were from Aker Brygge, site of a former shipyard in the inner part of Oslofjord, Frierfjord in the Grenlandsfjord area, impacted during the 50 year-long activity of a magnesium smelter plant, and from Kristiansand harbour, site with high industrial activity. Low density polyethylene (LDPE) membrane samplers were exposed to these sediments in laboratory incubation under constant and low-level agitation for periods of 1, 2, 6, 13, 23 and 50 days. Freely dissolved pore water concentrations were estimated from contaminant masses accumulated and sampling rates obtained from the measurement of kinetics of dissipation of performance reference compounds (PRCs). Marked differences in freely dissolved PAH concentrations and resulting organic carbon-normalised sediment-pore water partition coefficients, logK(TOC), between these three sediments could be observed despite the generally similar total sediment concentrations. In contrast with the PAH data, partitioning of PCBs and other organochlorine compounds (OCs) was relatively similar in all three sediments. For sediments from Frierfjord and Kristiansand, logK(TOC) values were lower for PCBs/OCs than for PAHs, indicating higher availability. Similar partitioning of PAHs and PCBs/OCs was found for sediments from Aker Brygge. No simple logK(oc)-logK(ow) relationships could model these data successfully. These results support the notion that the assessment of the risk posed by these compounds present in sediments in most cases requires actual measurement of contaminant availability. Copyright © 2012 Elsevier B.V. All rights reserved.

Using Statistical Mechanics and Entropy Principles to Interpret Variability in Power Law Models of the Streamflow Recession

NASA Astrophysics Data System (ADS)

Dralle, D.; Karst, N.; Thompson, S. E.

2015-12-01

Multiple competing theories suggest that power law behavior governs the observed first-order dynamics of streamflow recessions - the important process by which catchments dry-out via the stream network, altering the availability of surface water resources and in-stream habitat. Frequently modeled as: dq/dt = -aqb, recessions typically exhibit a high degree of variability, even within a single catchment, as revealed by significant shifts in the values of "a" and "b" across recession events. One potential source of this variability lies in underlying, hard-to-observe fluctuations in how catchment water storage is partitioned amongst distinct storage elements, each having different discharge behaviors. Testing this and competing hypotheses with widely available streamflow timeseries, however, has been hindered by a power law scaling artifact that obscures meaningful covariation between the recession parameters, "a" and "b". Here we briefly outline a technique that removes this artifact, revealing intriguing new patterns in the joint distribution of recession parameters. Using long-term flow data from catchments in Northern California, we explore temporal variations, and find that the "a" parameter varies strongly with catchment wetness. Then we explore how the "b" parameter changes with "a", and find that measures of its variation are maximized at intermediate "a" values. We propose an interpretation of this pattern based on statistical mechanics, meaning "b" can be viewed as an indicator of the catchment "microstate" - i.e. the partitioning of storage - and "a" as a measure of the catchment macrostate (i.e. the total storage). In statistical mechanics, entropy (i.e. microstate variance, that is the variance of "b") is maximized for intermediate values of extensive variables (i.e. wetness, "a"), as observed in the recession data. This interpretation of "a" and "b" was supported by model runs using a multiple-reservoir catchment toy model, and lends support to the hypothesis that power law streamflow recession dynamics, and their variations, have their origin in the multiple modalities of storage partitioning.

Deriving estimates of individual variability in genetic potentials of performance traits for 3 dairy breeds, using a model of lifetime nutrient partitioning.

PubMed

Phuong, H N; Martin, O; de Boer, I J M; Ingvartsen, K L; Schmidely, Ph; Friggens, N C

2015-01-01

This study explored the ability of an existing lifetime nutrient partitioning model for simulating individual variability in genetic potentials of dairy cows. Generally, the model assumes a universal trajectory of dynamic partitioning of priority between life functions and genetic scaling parameters are then incorporated to simulate individual difference in performance. Data of 102 cows including 180 lactations of 3 breeds: Danish Red, Danish Holstein, and Jersey, which were completely independent from those used previously for model development, were used. Individual cow performance records through sequential lactations were used to derive genetic scaling parameters for each animal by calibrating the model to achieve best fit, cow by cow. The model was able to fit individual curves of body weight, and milk fat, milk protein, and milk lactose concentrations with a high degree of accuracy. Daily milk yield and dry matter intake were satisfactorily predicted in early and mid lactation, but underpredictions were found in late lactation. Breeds and parities did not significantly affect the prediction accuracy. The means of genetic scaling parameters between Danish Red and Danish Holstein were similar but significantly different from those of Jersey. The extent of correlations between the genetic scaling parameters was consistent with that reported in the literature. In conclusion, this model is of value as a tool to derive estimates of genetic potentials of milk yield, milk composition, body reserve usage, and growth for different genotypes of cow. Moreover, it can be used to separate genetic variability in performance between individual cows from environmental noise. The model enables simulation of the effects of a genetic selection strategy on lifetime efficiency of individual cows, which has a main advantage of including the rearing costs, and thus, can be used to explore the impact of future selection on animal performance and efficiency. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

ISOFIT - A PROGRAM FOR FITTING SORPTION ISOTHERMS TO EXPERIMENTAL DATA

EPA Science Inventory

Isotherm expressions are important for describing the partitioning of contaminants in environmental systems. ISOFIT (ISOtherm FItting Tool) is a software program that fits isotherm parameters to experimental data via the minimization of a weighted sum of squared error (WSSE) obje...

Simple Spreadsheet Models For Interpretation Of Fractured Media Tracer Tests

EPA Science Inventory

An analysis of a gas-phase partitioning tracer test conducted through fractured media is discussed within this paper. The analysis employed matching eight simple mathematical models to the experimental data to determine transport parameters. All of the models tested; two porous...

Hepatoprotective action of various partitions of methanol extract of Bauhinia purpurea leaves against paracetamol-induced liver toxicity: involvement of the antioxidant mechanisms.

PubMed

Zakaria, Zainul Amiruddin; Yahya, Farhana; Mamat, Siti Syariah; Mahmood, Nur Diyana; Mohtarrudin, Nurhafizah; Taher, Muhammad; Hamid, Siti Selina Abdul; Teh, Lay Kek; Salleh, Mohd Zaki

2016-06-11

Methanol extract of Bauhinia purpurea L. (family Fabaceae) (MEBP) possesses high antioxidant and anti-inflammatory activities and recently reported to exert hepatoprotection against paracetamol (PCM)-induced liver injury in rats. In an attempt to identify the hepatoprotective bioactive compounds in MEBP, the extract was prepared in different partitions and subjected to the PCM-induced liver injury model in rats. Dried MEBP was partitioned successively to obtain petroleum ether (PEBP), ethylacetate (EABP) and aqueous (AQBP) partitions, respectively. All partitions were subjected to in vitro antioxidant (i.e. total phenolic content (TPC), 2,2-diphenyl-1-picrylhydrazyl (DPPH)- and superoxide-radicals scavenging assay, and oxygen radical absorbance capacity (ORAC) assay) and anti-inflammatory (i.e. lipooxygenase (LOX) and xanthine oxidase (XO) assay) analysis. The partitions, prepared in the dose range of 50, 250 and 500 mg/kg, together with a vehicle (10 % DMSO) and standard drug (200 mg/kg silymarin) were administered orally for 7 consecutive days prior to subjection to the 3 mg/kg PCM-induced liver injury model in rats. Following the hepatic injury induction, blood samples and liver were collected for the respective biochemical parameter and histopathological studies. Body weight changes and liver weight were also recorded. The partitions were also subjected to the phytochemical screening and HPLC analysis. Of all partitions, EABP possessed high TPC value and demonstrated remarkable antioxidant activity when assessed using the DPPH- and superoxide-radical scavenging assay, as well as ORAC assay, which was followed by AQBP and PEBP. All partitions also showed low anti-inflammatory activity via the LOX and XO pathways. In the hepatoprotective study, the effectiveness of the partitions is in the order of EABP>AQBP>PEBP, which is supported by the microscopic analysis and histopathological scoring. In the biochemical analysis, EABP also exerted the most effective effect by reducing the serum level of alanine transaminase (ALT) and aspartate transaminase (AST) at all doses tested in comparison to the other partitions. Phytochemical screening and HPLC analysis suggested the presence of: flavonoids, condensed tannins and triterpenes in EABP; flavonoids, condensed tannins and saponins in PEBP and; only saponins in AQBP. EABP demonstrates the most effective hepatoprotection against PCM-induced liver injury in rats. This observation could be attributed to its remarkable antioxidant activity and the presence of flavonoids that might probably act synergistically with other biocompounds to cause the hepatoprotection.

Refined 3d-3d correspondence

NASA Astrophysics Data System (ADS)

Alday, Luis F.; Genolini, Pietro Benetti; Bullimore, Mathew; van Loon, Mark

2017-04-01

We explore aspects of the correspondence between Seifert 3-manifolds and 3d N = 2 supersymmetric theories with a distinguished abelian flavour symmetry. We give a prescription for computing the squashed three-sphere partition functions of such 3d N = 2 theories constructed from boundary conditions and interfaces in a 4d N = 2∗ theory, mirroring the construction of Seifert manifold invariants via Dehn surgery. This is extended to include links in the Seifert manifold by the insertion of supersymmetric Wilson-'t Hooft loops in the 4d N = 2∗ theory. In the presence of a mass parameter cfor the distinguished flavour symmetry, we recover aspects of refined Chern-Simons theory with complex gauge group, and in particular construct an analytic continuation of the S-matrix of refined Chern-Simons theory.

Noise effects on entanglement distribution by separable state

NASA Astrophysics Data System (ADS)

Bordbar, Najmeh Tabe; Memarzadeh, Laleh

2018-02-01

We investigate noise effects on the performance of entanglement distribution by separable state. We consider a realistic situation in which the mediating particle between two distant nodes of the network goes through a noisy channel. For a large class of noise models, we show that the average value of distributed entanglement between two parties is equal to entanglement between particular bipartite partitions of target qubits and exchange qubit in intermediate steps of the protocol. This result is valid for distributing two-qubit/qudit and three-qubit entangled states. In explicit examples of the noise family, we show that there exists a critical value of noise parameter beyond which distribution of distillable entanglement is not possible. Furthermore, we determine how this critical value increases in terms of Hilbert space dimension, when distributing d-dimensional Bell states.

Effectiveness of water-air and octanol-air partition coefficients to predict lipophilic flavor release behavior from O/W emulsions.

PubMed

Tamaru, Shunji; Igura, Noriyuki; Shimoda, Mitsuya

2018-01-15

Flavor release from food matrices depends on the partition of volatile flavor compounds between the food matrix and the vapor phase. Thus, we herein investigated the relationship between released flavor concentrations and three different partition coefficients, namely octanol-water, octanol-air, and water-air, which represented the oil, water, and air phases present in emulsions. Limonene, 2-methylpyrazine, nonanal, benzaldehyde, ethyl benzoate, α-terpineol, benzyl alcohol, and octanoic acid were employed. The released concentrations of these flavor compounds from oil-in-water (O/W) emulsions were measured under equilibrium using static headspace gas chromatography. The results indicated that water-air and octanol-air partition coefficients correlated with the logarithms of the released concentrations in the headspace for highly lipophilic flavor compounds. Moreover, the same tendency was observed over various oil volume ratios in the emulsions. Our findings therefore suggest that octanol-air and water-air partition coefficients can be used to predict the released concentration of lipophilic flavor compounds from O/W emulsions. Copyright © 2017 Elsevier Ltd. All rights reserved.

Automatic partitioning of head CTA for enabling segmentation

NASA Astrophysics Data System (ADS)

Suryanarayanan, Srikanth; Mullick, Rakesh; Mallya, Yogish; Kamath, Vidya; Nagaraj, Nithin

2004-05-01

Radiologists perform a CT Angiography procedure to examine vascular structures and associated pathologies such as aneurysms. Volume rendering is used to exploit volumetric capabilities of CT that provides complete interactive 3-D visualization. However, bone forms an occluding structure and must be segmented out. The anatomical complexity of the head creates a major challenge in the segmentation of bone and vessel. An analysis of the head volume reveals varying spatial relationships between vessel and bone that can be separated into three sub-volumes: "proximal", "middle", and "distal". The "proximal" and "distal" sub-volumes contain good spatial separation between bone and vessel (carotid referenced here). Bone and vessel appear contiguous in the "middle" partition that remains the most challenging region for segmentation. The partition algorithm is used to automatically identify these partition locations so that different segmentation methods can be developed for each sub-volume. The partition locations are computed using bone, image entropy, and sinus profiles along with a rule-based method. The algorithm is validated on 21 cases (varying volume sizes, resolution, clinical sites, pathologies) using ground truth identified visually. The algorithm is also computationally efficient, processing a 500+ slice volume in 6 seconds (an impressive 0.01 seconds / slice) that makes it an attractive algorithm for pre-processing large volumes. The partition algorithm is integrated into the segmentation workflow. Fast and simple algorithms are implemented for processing the "proximal" and "distal" partitions. Complex methods are restricted to only the "middle" partition. The partitionenabled segmentation has been successfully tested and results are shown from multiple cases.

Estimation of gas-particle partitioning coefficients (Kp) of carcinogenic polycyclic aromatic hydrocarbons in carbonaceous aerosols collected at Chiang-Mai, Bangkok and Hat-Yai, Thailand.

PubMed

Pongpiachan, Siwatt; Ho, Kin Fai; Cao, Junji

2013-01-01

To assess environmental contamination with carcinogens, carbonaceous compounds, water-soluble ionic species and trace gaseous species were identified and quantified every three hours for three days at three different atmospheric layers at the heart of Chiang-Mai, Bangkok and Hat-Yai from December 2006 to February 2007. A DRI Model 2001 Thermal/Optical Carbon Analyzer with the IMPROVE thermal/optical reflectance (TOR) protocol was used to quantify the organic carbon (OC) and elemental carbon (EC) contents in PM10. Diurnal and vertical variability was also carefully investigated. In general, OC and EC mass concentration showed the highest values at the monitoring period of 21.00-00.00 as consequences of human activities at night bazaar coupled with reduction of mixing layer, decreased wind speed and termination of photolysis at nighttime. Morning peaks of carbonaceous compounds were observed during the sampling period of 06:00-09:00, emphasizing the main contribution of traffic emission in the three cities. The estimation of incremental lifetime particulate matter exposure (ILPE) raises concern of high risk of carbonaceous accumulation over workers and residents living close to the observatory sites. The average values of incremental lifetime particulate matter exposure (ILPE) of total carbon at Baiyoke Suit Hotel and Baiyoke Sky Hotel are approximately ten times higher than those air samples collected at Prince of Songkla University Hat-Yai campus corpse incinerator and fish-can manufacturing factory but only slightly higher than those of rice straw burning in Songkla province. This indicates a high risk of developing lung cancer and other respiratory diseases across workers and residents living in high buildings located in Pratunam area. Using knowledge of carbonaceous fractions in PM10, one can estimate the gas-particle partitioning of polycyclic aromatic hydrocarbons (PAHs). Dachs-Eisenreich model highlights the crucial role of adsorption in gas-particle partitioning of low molecular weight PAHs, whereas both absorption and adsorption tend to account for gas-particle partitioning of high molecular weight PAHs in urban residential zones of Thailand. Interestingly, the absorption mode alone plays a minor role in gas-particle partitioning of PAHs in Chiang-Mai, Bangkok and Hat-Yai.

Soil Greenhouse Gas Fluxes, Environmental Controls, and the Partitioning of N2O Sources in UK Natural and Seminatural Land Use Types

NASA Astrophysics Data System (ADS)

Sgouridis, Fotis; Ullah, Sami

2017-10-01

Natural and seminatural terrestrial ecosystems (unmanaged peatlands and forests and extensive and intensive grasslands) have been under-represented in the UK greenhouse gas (GHG) inventory. Mechanistic studies of GHG fluxes and their controls can improve the prediction of the currently uncertain GHG annual emission estimates. The source apportionment of N2O emissions can further inform management plans for GHG mitigation. We have measured in situ GHG fluxes monthly in two replicated UK catchments and evaluated their environmental controlling factors. An adapted 15N-gas flux method with low addition of 15N tracer (0.03-0.5 kg 15N ha-1) was used to quantify the relative contribution of denitrification to net N2O production. Total N2O fluxes were 40 times higher in the intensive grasslands than in the peatlands (range: -1.32 to 312.3 μg N m-2 h-1). The contribution of denitrification to net N2O emission varied across the land use types and ranged from 9 to 60%. Soil moisture was the key parameter regulating the partitioning of N2O sources (r2 = 0.46). Total N2O fluxes were explained by a simple model (r2 = 0.83) including parameters such as total dissolved nitrogen, organic carbon, and water content. A parsimonious model with the soil moisture content as a single scalar parameter explained 84% of methane flux variability across land uses. The assumption that 1% of the atmospherically deposited N on natural ecosystems is emitted as N2O could be overestimated or underestimated (0.3-1.6%). The use of land use-specific N2O emission factors and further information on N2O source partitioning should help constrain this uncertainty.

ICER-3D Hyperspectral Image Compression Software

NASA Technical Reports Server (NTRS)

Xie, Hua; Kiely, Aaron; Klimesh, matthew; Aranki, Nazeeh

2010-01-01

Software has been developed to implement the ICER-3D algorithm. ICER-3D effects progressive, three-dimensional (3D), wavelet-based compression of hyperspectral images. If a compressed data stream is truncated, the progressive nature of the algorithm enables reconstruction of hyperspectral data at fidelity commensurate with the given data volume. The ICER-3D software is capable of providing either lossless or lossy compression, and incorporates an error-containment scheme to limit the effects of data loss during transmission. The compression algorithm, which was derived from the ICER image compression algorithm, includes wavelet-transform, context-modeling, and entropy coding subalgorithms. The 3D wavelet decomposition structure used by ICER-3D exploits correlations in all three dimensions of sets of hyperspectral image data, while facilitating elimination of spectral ringing artifacts, using a technique summarized in "Improving 3D Wavelet-Based Compression of Spectral Images" (NPO-41381), NASA Tech Briefs, Vol. 33, No. 3 (March 2009), page 7a. Correlation is further exploited by a context-modeling subalgorithm, which exploits spectral dependencies in the wavelet-transformed hyperspectral data, using an algorithm that is summarized in "Context Modeler for Wavelet Compression of Hyperspectral Images" (NPO-43239), which follows this article. An important feature of ICER-3D is a scheme for limiting the adverse effects of loss of data during transmission. In this scheme, as in the similar scheme used by ICER, the spatial-frequency domain is partitioned into rectangular error-containment regions. In ICER-3D, the partitions extend through all the wavelength bands. The data in each partition are compressed independently of those in the other partitions, so that loss or corruption of data from any partition does not affect the other partitions. Furthermore, because compression is progressive within each partition, when data are lost, any data from that partition received prior to the loss can be used to reconstruct that partition at lower fidelity. By virtue of the compression improvement it achieves relative to previous means of onboard data compression, this software enables (1) increased return of hyperspectral scientific data in the presence of limits on the rates of transmission of data from spacecraft to Earth via radio communication links and/or (2) reduction in spacecraft radio-communication power and/or cost through reduction in the amounts of data required to be downlinked and stored onboard prior to downlink. The software is also suitable for compressing hyperspectral images for ground storage or archival purposes.

In Silico Estimation of Skin Concentration Following the Dermal Exposure to Chemicals.

PubMed

Hatanaka, Tomomi; Yoshida, Shun; Kadhum, Wesam R; Todo, Hiroaki; Sugibayashi, Kenji

2015-12-01

To develop an in silico method based on Fick's law of diffusion to estimate the skin concentration following dermal exposure to chemicals with a wide range of lipophilicity. Permeation experiments of various chemicals were performed through rat and porcine skin. Permeation parameters, namely, permeability coefficient and partition coefficient, were obtained by the fitting of data to two-layered and one-layered diffusion models for whole and stripped skin. The mean skin concentration of chemicals during steady-state permeation was calculated using the permeation parameters and compared with the observed values. All permeation profiles could be described by the diffusion models. The estimated skin concentrations of chemicals using permeation parameters were close to the observed levels and most data fell within the 95% confidence interval for complete prediction. The permeability coefficient and partition coefficient for stripped skin were almost constant, being independent of the permeant's lipophilicity. Skin concentration following dermal exposure to various chemicals can be accurately estimated based on Fick's law of diffusion. This method should become a useful tool to assess the efficacy of topically applied drugs and cosmetic ingredients, as well as the risk of chemicals likely to cause skin disorders and diseases.

Permeability studies of redox-sensitive nitroxyl spin probes in corn oil using an L-band ESR spectrometer

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

Jebaraj, D. David; Utsumi, Hideo; Asath, R. Mohamed

Electron spin resonance (ESR) studies were carried out for 2mM {sup 14}N labeled {sup 2}H enriched 3-methoxycarbonyl-2,2,5,5-tetramethyl-pyrrolidine-1-oxyl (MC-PROXYL) and 3–carboxy-2,2,5,5,-tetramethyl-1-pyrrolidinyloxy (carboxy-PROXYL) in pure water and various concentrations of corn oil. The ESR parameters, such as the line width, hyperfine coupling constant, g-factor, rotational correlation time, partition parameter and permeability were reported for the samples. The line width broadening was observed for both nitroxyl radicals in corn oil solutions. The partition parameter for permeable MC-PROXYL in corn oil increases with increasing concentration of corn oil, which reveals that the nitroxyl spin probe permeates into the oil phase. From the results, themore » corn oil concentration was optimized as 50 % for phantom studies. The rotational correlation time also increases with increasing concentration of corn oil. The permeable and impermeable nature of nitroxyl spin probes was demonstrated. These results will be useful for the development of ESR/OMR imaging modalities in in vivo and in vitro studies.« less

Air-sea exchange and gas-particle partitioning of polycyclic aromatic hydrocarbons over the northwestern Pacific Ocean: Role of East Asian continental outflow

NASA Astrophysics Data System (ADS)

Wu, Z.; Guo, Z.

2017-12-01

We measured 15 parent polycyclic aromatic hydrocarbons (PAHs) in atmosphere and water during a research cruise from the East China Sea (ECS) to the northwestern Pacific Ocean (NWP) in the spring of 2015 to investigate the occurrence, air-sea gas exchange, and gas-particle partitioning of PAHs with a particular focus on the influence of East Asian continental outflow. The gaseous PAH composition and identification of sources were consistent with PAHs from the upwind area, indicating that the gaseous PAHs (three- to five-ring PAHs) were influenced by upwind land pollution. In addition, air-sea exchange fluxes of gaseous PAHs were estimated to be -54.2 to 107.4 ng m-2 d-1, and was indicative of variations of land-based PAH inputs. The logarithmic gas-particle partition coefficient (logKp) of PAHs regressed linearly against the logarithmic subcooled liquid vapor pressure, with a slope of -0.25. This was significantly larger than the theoretical value (-1), implying disequilibrium between the gaseous and particulate PAHs over the NWP. The non-equilibrium of PAH gas-particle partitioning was shielded from the volatilization of three-ring gaseous PAHs from seawater and lower soot concentrations in particular when the oceanic air masses prevailed. Modeling PAH absorption into organic matter and adsorption onto soot carbon revealed that the status of PAH gas-particle partitioning deviated more from the modeling Kp for oceanic air masses than those for continental air masses, which coincided with higher volatilization of three-ring PAHs and confirmed the influence of air-sea exchange. Meanwhile, significant linear regressions between logKp and logKoa (logKsa) for PAHs were observed for continental air masses, suggesting the dominant effect of East Asian continental outflow on atmospheric PAHs over the NWP during the sampling campaign.

Air-sea exchange and gas-particle partitioning of polycyclic aromatic hydrocarbons over the northwestern Pacific Ocean: Role of East Asian continental outflow.

PubMed

Wu, Zilan; Lin, Tian; Li, Zhongxia; Jiang, Yuqing; Li, Yuanyuan; Yao, Xiaohong; Gao, Huiwang; Guo, Zhigang

2017-11-01

We measured 15 parent polycyclic aromatic hydrocarbons (PAHs) in atmosphere and water during a research cruise from the East China Sea (ECS) to the northwestern Pacific Ocean (NWP) in the spring of 2015 to investigate the occurrence, air-sea gas exchange, and gas-particle partitioning of PAHs with a particular focus on the influence of East Asian continental outflow. The gaseous PAH composition and identification of sources were consistent with PAHs from the upwind area, indicating that the gaseous PAHs (three-to five-ring PAHs) were influenced by upwind land pollution. In addition, air-sea exchange fluxes of gaseous PAHs were estimated to be -54.2-107.4 ng m -2 d -1 , and was indicative of variations of land-based PAH inputs. The logarithmic gas-particle partition coefficient (logK p ) of PAHs regressed linearly against the logarithmic subcooled liquid vapor pressure (logP L 0 ), with a slope of -0.25. This was significantly larger than the theoretical value (-1), implying disequilibrium between the gaseous and particulate PAHs over the NWP. The non-equilibrium of PAH gas-particle partitioning was shielded from the volatilization of three-ring gaseous PAHs from seawater and lower soot concentrations in particular when the oceanic air masses prevailed. Modeling PAH absorption into organic matter and adsorption onto soot carbon revealed that the status of PAH gas-particle partitioning deviated more from the modeling K p for oceanic air masses than those for continental air masses, which coincided with higher volatilization of three-ring PAHs and confirmed the influence of air-sea exchange. Meanwhile, significant linear regressions between logK p and logK oa (logK sa ) for PAHs were observed for continental air masses, suggesting the dominant effect of East Asian continental outflow on atmospheric PAHs over the NWP during the sampling campaign. Copyright © 2017 Elsevier Ltd. All rights reserved.

Case Study of Airborne Pathogen Dispersion Patterns in Emergency Departments with Different Ventilation and Partition Conditions

PubMed Central

Cheong, Chang Heon; Lee, Seonhye

2018-01-01

The prevention of airborne infections in emergency departments is a very important issue. This study investigated the effects of architectural features on airborne pathogen dispersion in emergency departments by using a CFD (computational fluid dynamics) simulation tool. The study included three architectural features as the major variables: increased ventilation rate, inlet and outlet diffuser positions, and partitions between beds. The most effective method for preventing pathogen dispersion and reducing the pathogen concentration was found to be increasing the ventilation rate. Installing partitions between the beds and changing the ventilation system’s inlet and outlet diffuser positions contributed only minimally to reducing the concentration of airborne pathogens. PMID:29534043

Case Study of Airborne Pathogen Dispersion Patterns in Emergency Departments with Different Ventilation and Partition Conditions.

PubMed

Cheong, Chang Heon; Lee, Seonhye

2018-03-13

The prevention of airborne infections in emergency departments is a very important issue. This study investigated the effects of architectural features on airborne pathogen dispersion in emergency departments by using a CFD (computational fluid dynamics) simulation tool. The study included three architectural features as the major variables: increased ventilation rate, inlet and outlet diffuser positions, and partitions between beds. The most effective method for preventing pathogen dispersion and reducing the pathogen concentration was found to be increasing the ventilation rate. Installing partitions between the beds and changing the ventilation system's inlet and outlet diffuser positions contributed only minimally to reducing the concentration of airborne pathogens.

Lake Michigan Diversion Accounting land cover change estimation by use of the National Land Cover Dataset and raingage network partitioning analysis

USGS Publications Warehouse

Sharpe, Jennifer B.; Soong, David T.

2015-01-01

This study used the National Land Cover Dataset (NLCD) and developed an automated process for determining the area of the three land cover types, thereby allowing faster updating of future models, and for evaluating land cover changes by use of historical NLCD datasets. The study also carried out a raingage partitioning analysis so that the segmentation of land cover and rainfall in each modeled unit is directly applicable to the HSPF modeling. Historical and existing impervious, grass, and forest land acreages partitioned by percentages covered by two sets of raingages for the Lake Michigan diversion SCAs, gaged basins, and ungaged basins are presented.

DETERMINATION OF KOW VALUES FOR A SERIES OF ARYL GLUCURONIDES

EPA Science Inventory

An important perameter in toxicokinetic modeling is the octanol/water partition coefficient (Kow). This parameter has often been used to predict the accumulation of contaminants from water to fish (Klamer and Beekman 1995); however, few Kow values are available for modeling the b...

ESTIMATION OF OCTANOL/WATER PARTITION COEFFICIENTS USING LSER PARAMETERS. (R825370C064)

EPA Science Inventory

The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Concl...

Interaction of Antiinflammatory Drugs with EPC Liposomes: Calorimetric Study in a Broad Concentration Range

PubMed Central

Matos, Carla; Lima, José L. C.; Reis, Salette; Lopes, António; Bastos, Margarida

2004-01-01

Isothermal titration calorimetry was used to characterize and quantify the partition of indomethacin and acemetacin between the bulk aqueous phase and the membrane of egg phosphatidylcholine vesicles. Significant electrostatic effects were observed due to binding of the charged drugs to the membrane, which implied the use of the Gouy-Chapman theory to calculate the interfacial concentrations. The binding/partition phenomenon was quantified in terms of the partition coefficient (Kp), and/or the equilibrium constant (Kb). Mathematical expressions were developed, either to encompass the electrostatic effects in the partition model, or to numerically relate partition coefficients and binding constants. Calorimetric titrations conducted under a lipid/drug ratio >100:1 lead to a constant heat release and were used to directly calculate the enthalpy of the process, ΔH, and indirectly, ΔG and ΔS. As the lipid/drug ratio decreased, the constancy of reaction enthalpy was tested in the fitting process. Under low lipid/drug ratio conditions simple partition was no longer valid and the interaction phenomenon was interpreted in terms of binding isotherms. A mathematical expression was deduced for quantification of the binding constants and the number of lipid molecules associated with one drug molecule. The broad range of concentrations used stressed the biphasic nature of the interaction under study. As the lipid/drug ratio was varied, the results showed that the interaction of both drugs does not present a unique behavior in all studied regimes: the extent of the interaction, as well as the binding stoichiometry, is affected by the lipid/drug ratio. The change in these parameters reflects the biphasic behavior of the interaction—possibly the consequence of a modification of the membrane's physical properties as it becomes saturated with the drug. PMID:14747330

Quantified degree of eccentricity of aortic valve calcification predicts risk of paravalvular regurgitation and response to balloon post-dilation after self-expandable transcatheter aortic valve replacement.

PubMed

Park, Jun-Bean; Hwang, In-Chang; Lee, Whal; Han, Jung-Kyu; Kim, Chi-Hoon; Lee, Seung-Pyo; Yang, Han-Mo; Park, Eun-Ah; Kim, Hyung-Kwan; Chiam, Paul T L; Kim, Yong-Jin; Koo, Bon-Kwon; Sohn, Dae-Won; Ahn, Hyuk; Kang, Joon-Won; Park, Seung-Jung; Kim, Hyo-Soo

2018-05-15

Limited data exist regarding the impact of aortic valve calcification (AVC) eccentricity on the risk of paravalvular regurgitation (PVR) and response to balloon post-dilation (BPD) after transcatheter aortic valve replacement (TAVR). We investigated the prognostic value of AVC eccentricity in predicting the risk of PVR and response to BPD in patients undergoing TAVR. We analyzed 85 patients with severe aortic stenosis who underwent self-expandable TAVR (43 women; 77.2±7.1years). AVC was quantified as the total amount of calcification (total AVC load) and as the eccentricity of calcium (EoC) using calcium volume scoring with contrast computed tomography angiography (CTA). The EoC was defined as the maximum absolute difference in calcium volume scores between 2 adjacent sectors (bi-partition method) or between sectors based on leaflets (leaflet-based method). Total AVC load and bi-partition EoC, but not leaflet-based EoC, were significant predictors for the occurrence of ≥moderate PVR, and bi-partition EoC had a better predictive value than total AVC load (area under the curve [AUC]=0.863 versus 0.760, p for difference=0.006). In multivariate analysis, bi-partition EoC was an independent predictor for the risk of ≥moderate PVR regardless of perimeter oversizing index. The greater bi-partition EoC was the only significant parameter to predict poor response to BPD (AUC=0.775, p=0.004). Pre-procedural assessment of AVC eccentricity using CTA as "bi-partition EoC" provides useful predictive information on the risk of significant PVR and response to BPD in patients undergoing TAVR with self-expandable valves. Copyright © 2017 Elsevier B.V. All rights reserved.

Shear Stress Partitioning in Large Patches of Roughness in the Atmospheric Inertial Sublayer

NASA Technical Reports Server (NTRS)

Gillies, John A.; Nickling, William G.; King, James

2007-01-01

Drag partition measurements were made in the atmospheric inertial sublayer for six roughness configurations made up of solid elements in staggered arrays of different roughness densities. The roughness was in the form of a patch within a large open area and in the shape of an equilateral triangle with 60 m long sides. Measurements were obtained of the total shear stress (tau) acting on the surfaces, the surface shear stress on the ground between the elements (tau(sub S)) and the drag force on the elements for each roughness array. The measurements indicated that tau(sub S) quickly reduced near the leading edge of the roughness compared with tau, and a tau(sub S) minimum occurs at a normalized distance (x/h, where h is element height) of approx. -42 (downwind of the roughness leading edge is negative), then recovers to a relatively stable value. The location of the minimum appears to scale with element height and not roughness density. The force on the elements decreases exponentially with normalized downwind distance and this rate of change scales with the roughness density, with the rate of change increasing as roughness density increases. Average tau(sub S): tau values for the six roughness surfaces scale predictably as a function of roughness density and in accordance with a shear stress partitioning model. The shear stress partitioning model performed very well in predicting the amount of surface shear stress, given knowledge of the stated input parameters for these patches of roughness. As the shear stress partitioning relationship within the roughness appears to come into equilibrium faster for smaller roughness element sizes it would also appear the shear stress partitioning model can be applied with confidence for smaller patches of smaller roughness elements than those used in this experiment.

Prediction of gas/particle partitioning of polybrominated diphenyl ethers (PBDEs) in global air: A theoretical study

NASA Astrophysics Data System (ADS)

Li, Y.-F.; Ma, W.-L.; Yang, M.

2015-02-01

Gas/particle (G/P) partitioning of semi-volatile organic compounds (SVOCs) is an important process that primarily governs their atmospheric fate, long-range atmospheric transport, and their routes of entering the human body. All previous studies on this issue are hypothetically based on equilibrium conditions, the results of which do not predict results from monitoring studies well in most cases. In this study, a steady-state model instead of an equilibrium-state model for the investigation of the G/P partitioning behavior of polybrominated diphenyl ethers (PBDEs) was established, and an equation for calculating the partition coefficients under steady state (KPS) of PBDEs (log KPS = log KPE + logα) was developed in which an equilibrium term (log KPE = log KOA + logfOM -11.91 where fOM is organic matter content of the particles) and a non-equilibrium term (log α, caused by dry and wet depositions of particles), both being functions of log KOA (octanol-air partition coefficient), are included. It was found that the equilibrium is a special case of steady state when the non-equilibrium term equals zero. A criterion to classify the equilibrium and non-equilibrium status of PBDEs was also established using two threshold values of log KOA, log KOA1, and log KOA2, which divide the range of log KOA into three domains: equilibrium, non-equilibrium, and maximum partition domain. Accordingly, two threshold values of temperature t, tTH1 when log KOA = log KOA1 and tTH2 when log KOA = log KOA2, were identified, which divide the range of temperature also into the same three domains for each PBDE congener. We predicted the existence of the maximum partition domain (the values of log KPS reach a maximum constant of -1.53) that every PBDE congener can reach when log KOA ≥ log KOA2, or t ≤ tTH2. The novel equation developed in this study was applied to predict the G/P partition coefficients of PBDEs for our Chinese persistent organic pollutants (POPs) Soil and Air Monitoring Program, Phase 2 (China-SAMP-II) program and other monitoring programs worldwide, including in Asia, Europe, North America, and the Arctic, and the results matched well with all the monitoring data, except those obtained at e-waste sites due to the unpredictable PBDE emissions at these sites. This study provided evidence that the newly developed steady-state-based equation is superior to the equilibrium-state-based equation that has been used in describing the G/P partitioning behavior over decades. We suggest that the investigation on G/P partitioning behavior for PBDEs should be based onsteady-state, not equilibrium state, and equilibrium is just a special case of steady-state when non-equilibrium factors can be ignored. We also believe that our new equation provides a useful tool for environmental scientists in both monitoring and modeling research on G/P partitioning of PBDEs and can be extended to predict G/P partitioning behavior for other SVOCs as well.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Sherrill, C. David

2014-07-01

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

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

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu

2014-07-28

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work throughmore » the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.« less

[Analytic methods for seed models with genotype x environment interactions].

PubMed

Zhu, J

1996-01-01

Genetic models with genotype effect (G) and genotype x environment interaction effect (GE) are proposed for analyzing generation means of seed quantitative traits in crops. The total genetic effect (G) is partitioned into seed direct genetic effect (G0), cytoplasm genetic of effect (C), and maternal plant genetic effect (Gm). Seed direct genetic effect (G0) can be further partitioned into direct additive (A) and direct dominance (D) genetic components. Maternal genetic effect (Gm) can also be partitioned into maternal additive (Am) and maternal dominance (Dm) genetic components. The total genotype x environment interaction effect (GE) can also be partitioned into direct genetic by environment interaction effect (G0E), cytoplasm genetic by environment interaction effect (CE), and maternal genetic by environment interaction effect (GmE). G0E can be partitioned into direct additive by environment interaction (AE) and direct dominance by environment interaction (DE) genetic components. GmE can also be partitioned into maternal additive by environment interaction (AmE) and maternal dominance by environment interaction (DmE) genetic components. Partitions of genetic components are listed for parent, F1, F2 and backcrosses. A set of parents, their reciprocal F1 and F2 seeds is applicable for efficient analysis of seed quantitative traits. MINQUE(0/1) method can be used for estimating variance and covariance components. Unbiased estimation for covariance components between two traits can also be obtained by the MINQUE(0/1) method. Random genetic effects in seed models are predictable by the Adjusted Unbiased Prediction (AUP) approach with MINQUE(0/1) method. The jackknife procedure is suggested for estimation of sampling variances of estimated variance and covariance components and of predicted genetic effects, which can be further used in a t-test for parameter. Unbiasedness and efficiency for estimating variance components and predicting genetic effects are tested by Monte Carlo simulations.

Spatial coding-based approach for partitioning big spatial data in Hadoop

NASA Astrophysics Data System (ADS)

Yao, Xiaochuang; Mokbel, Mohamed F.; Alarabi, Louai; Eldawy, Ahmed; Yang, Jianyu; Yun, Wenju; Li, Lin; Ye, Sijing; Zhu, Dehai

2017-09-01

Spatial data partitioning (SDP) plays a powerful role in distributed storage and parallel computing for spatial data. However, due to skew distribution of spatial data and varying volume of spatial vector objects, it leads to a significant challenge to ensure both optimal performance of spatial operation and data balance in the cluster. To tackle this problem, we proposed a spatial coding-based approach for partitioning big spatial data in Hadoop. This approach, firstly, compressed the whole big spatial data based on spatial coding matrix to create a sensing information set (SIS), including spatial code, size, count and other information. SIS was then employed to build spatial partitioning matrix, which was used to spilt all spatial objects into different partitions in the cluster finally. Based on our approach, the neighbouring spatial objects can be partitioned into the same block. At the same time, it also can minimize the data skew in Hadoop distributed file system (HDFS). The presented approach with a case study in this paper is compared against random sampling based partitioning, with three measurement standards, namely, the spatial index quality, data skew in HDFS, and range query performance. The experimental results show that our method based on spatial coding technique can improve the query performance of big spatial data, as well as the data balance in HDFS. We implemented and deployed this approach in Hadoop, and it is also able to support efficiently any other distributed big spatial data systems.

Methods for selecting fixed-effect models for heterogeneous codon evolution, with comments on their application to gene and genome data.

PubMed

Bao, Le; Gu, Hong; Dunn, Katherine A; Bielawski, Joseph P

2007-02-08

Models of codon evolution have proven useful for investigating the strength and direction of natural selection. In some cases, a priori biological knowledge has been used successfully to model heterogeneous evolutionary dynamics among codon sites. These are called fixed-effect models, and they require that all codon sites are assigned to one of several partitions which are permitted to have independent parameters for selection pressure, evolutionary rate, transition to transversion ratio or codon frequencies. For single gene analysis, partitions might be defined according to protein tertiary structure, and for multiple gene analysis partitions might be defined according to a gene's functional category. Given a set of related fixed-effect models, the task of selecting the model that best fits the data is not trivial. In this study, we implement a set of fixed-effect codon models which allow for different levels of heterogeneity among partitions in the substitution process. We describe strategies for selecting among these models by a backward elimination procedure, Akaike information criterion (AIC) or a corrected Akaike information criterion (AICc). We evaluate the performance of these model selection methods via a simulation study, and make several recommendations for real data analysis. Our simulation study indicates that the backward elimination procedure can provide a reliable method for model selection in this setting. We also demonstrate the utility of these models by application to a single-gene dataset partitioned according to tertiary structure (abalone sperm lysin), and a multi-gene dataset partitioned according to the functional category of the gene (flagellar-related proteins of Listeria). Fixed-effect models have advantages and disadvantages. Fixed-effect models are desirable when data partitions are known to exhibit significant heterogeneity or when a statistical test of such heterogeneity is desired. They have the disadvantage of requiring a priori knowledge for partitioning sites. We recommend: (i) selection of models by using backward elimination rather than AIC or AICc, (ii) use a stringent cut-off, e.g., p = 0.0001, and (iii) conduct sensitivity analysis of results. With thoughtful application, fixed-effect codon models should provide a useful tool for large scale multi-gene analyses.

Response surface methodology optimization of partitioning of xylanase form Aspergillus Niger by metal affinity polymer-salt aqueous two-phase systems.

PubMed

Fakhari, Mohamad Ali; Rahimpour, Farshad; Taran, Mojtaba

2017-09-15

Aqueous two phase affinity partitioning system using metal ligands was applied for partitioning and purification of xylanase produced by Aspergillus Niger. To minimization the number of experiments for the design parameters and develop predictive models for optimization of the purification process, response surface methodology (RSM) with a face-centered central composite design (CCF) has been used. Polyethylene glycol (PEG) 6000 was activated using epichlorohydrin, covalently linked to iminodiacetic acid (IDA), and the specific metal ligand Cu was attached to the polyethylene glycol-iminodiacetic acid (PEG-IDA). The influence of some experimental variables such as PEG (10-18%w/w), sodium sulfate (8-12%), PEG-IDA-Cu 2+ concentration (0-50% w/w of total PEG), pH of system (4-8) and crude enzyme loading (6-18%w/w) on xylanase and total protein partitioning coefficient, enzyme yield and enzyme specific activity were systematically evaluated. Two optimal point with high enzyme partitioning factor 10.97 and yield 79.95 (including 10% PEG, 12% Na 2 SO 4 , 50% ligand, pH 8 and 6% crude enzyme loading) and high specific activity in top phase 42.21 (including 14.73% PEG, 8.02% Na 2 SO 4 , 28.43% ligand, pH 7.7 and 6.08% crude enzyme loading) were attained. The adequacy of the RSM models was verified by a good agreement between experimental and predicted results. Copyright © 2017 Elsevier B.V. All rights reserved.

Partitioning into hazard subregions for regional peaks-over-threshold modeling of heavy precipitation

NASA Astrophysics Data System (ADS)

Carreau, J.; Naveau, P.; Neppel, L.

2017-05-01

The French Mediterranean is subject to intense precipitation events occurring mostly in autumn. These can potentially cause flash floods, the main natural danger in the area. The distribution of these events follows specific spatial patterns, i.e., some sites are more likely to be affected than others. The peaks-over-threshold approach consists in modeling extremes, such as heavy precipitation, by the generalized Pareto (GP) distribution. The shape parameter of the GP controls the probability of extreme events and can be related to the hazard level of a given site. When interpolating across a region, the shape parameter should reproduce the observed spatial patterns of the probability of heavy precipitation. However, the shape parameter estimators have high uncertainty which might hide the underlying spatial variability. As a compromise, we choose to let the shape parameter vary in a moderate fashion. More precisely, we assume that the region of interest can be partitioned into subregions with constant hazard level. We formalize the model as a conditional mixture of GP distributions. We develop a two-step inference strategy based on probability weighted moments and put forward a cross-validation procedure to select the number of subregions. A synthetic data study reveals that the inference strategy is consistent and not very sensitive to the selected number of subregions. An application on daily precipitation data from the French Mediterranean shows that the conditional mixture of GPs outperforms two interpolation approaches (with constant or smoothly varying shape parameter).

A GRAPH PARTITIONING APPROACH TO PREDICTING PATTERNS IN LATERAL INHIBITION SYSTEMS

PubMed Central

RUFINO FERREIRA, ANA S.; ARCAK, MURAT

2017-01-01

We analyze spatial patterns on networks of cells where adjacent cells inhibit each other through contact signaling. We represent the network as a graph where each vertex represents the dynamics of identical individual cells and where graph edges represent cell-to-cell signaling. To predict steady-state patterns we find equitable partitions of the graph vertices and assign them into disjoint classes. We then use results from monotone systems theory to prove the existence of patterns that are structured in such a way that all the cells in the same class have the same final fate. To study the stability properties of these patterns, we rely on the graph partition to perform a block decomposition of the system. Then, to guarantee stability, we provide a small-gain type criterion that depends on the input-output properties of each cell in the reduced system. Finally, we discuss pattern formation in stochastic models. With the help of a modal decomposition we show that noise can enhance the parameter region where patterning occurs. PMID:29225552

Comprehensive Study of the Evolution of the Gas-Liquid Partitioning of Acetaldehyde during Wine Alcoholic Fermentation.

PubMed

Aguera, Evelyne; Sire, Yannick; Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

2018-06-20

Determining the gas-liquid partitioning ( K i ) of acetaldehyde during alcoholic fermentation is an important step in the optimization of fermentation control with the aim of minimizing the accumulation of this compound, which is responsible for the undesired attributes of green apples and fresh-cut grass in wines. In this work, the effects of the main fermentation parameters on the K i of acetaldehyde were assessed. K i values were found to be dependent on the temperature and composition of the medium. A nonlinear correlation between the evolution of the K i and fermentation progress was observed, attributable to the strong retention effect of ethanol at low concentrations, and it was demonstrated that the partitioning of this specific molecule was not influenced by the CO 2 production rate. A model was developed that quantifies the K i of acetaldehyde with a very accurate prediction, as the difference between the observed and predicted values did not exceed 9%.

BPS/CFT Correspondence III: Gauge Origami Partition Function and qq-Characters

NASA Astrophysics Data System (ADS)

Nekrasov, Nikita

2018-03-01

We study generalized gauge theories engineered by taking the low energy limit of the Dp branes wrapping {X × {T}^{p-3}}, with X a possibly singular surface in a Calabi-Yau fourfold Z. For toric Z and X the partition function can be computed by localization, making it a statistical mechanical model, called the gauge origami. The random variables are the ensembles of Young diagrams. The building block of the gauge origami is associated with a tetrahedron, whose edges are colored by vector spaces. We show the properly normalized partition function is an entire function of the Coulomb moduli, for generic values of the {Ω} -background parameters. The orbifold version of the theory defines the qq-character operators, with and without the surface defects. The analytic properties are the consequence of a relative compactness of the moduli spaces M({ěc n}, k) of crossed and spiked instantons, demonstrated in "BPS/CFT correspondence II: instantons at crossroads, moduli and compactness theorem".

Desorption modeling of hydrophobic organic chemicals from plastic sheets using experimentally determined diffusion coefficients in plastics.

PubMed

Lee, Hwang; Byun, Da-Eun; Kim, Ju Min; Kwon, Jung-Hwan

2018-01-01

To evaluate rate of migration from plastic debris, desorption of model hydrophobic organic chemicals (HOCs) from polyethylene (PE)/polypropylene (PP) films to water was measured using PE/PP films homogeneously loaded with the HOCs. The HOCs fractions remaining in the PE/PP films were compared with those predicted using a model characterized by the mass transfer Biot number. The experimental data agreed with the model simulation, indicating that HOCs desorption from plastic particles can generally be described by the model. For hexachlorocyclohexanes with lower plastic-water partition coefficients, desorption was dominated by diffusion in the plastic film, whereas desorption of chlorinated benzenes with higher partition coefficients was determined by diffusion in the aqueous boundary layer. Evaluation of the fraction of HOCs remaining in plastic films with respect to film thickness and desorption time showed that the partition coefficient between plastic and water is the most important parameter influencing the desorption half-life. Copyright © 2017 Elsevier Ltd. All rights reserved.

NMR characterization and sorption behavior of agricultural and forest soil humic substances

NASA Astrophysics Data System (ADS)

Li, Chengliang; Berns, Anne E.; Séquaris, Jean-Marie; Klumpp, Erwin

2010-05-01

Humic substances are the predominant components of the organic matter in the terrestrial system, which are not only important for the physicochemical properties of soil but are also dominant factors for controlling the environmental behaviors and fates of some organic contaminants, such as hydrophobic compounds. Nonylphenol [4-(1-ethyl-1, 3 dimethylpentyl) phenol] (NP), a ubiquitous hydrophobic pollutant, has recently focused the attention owing to its endocrine disruptors property. Sorption behavior of NP on humic substances, which were isolated from agricultural and forest soils, was investigated by using the dialysis technique at room temperature. 14C-labeled NP was used to quantify the partitioning behavior. Humic substances were characterized by 13C Cross-Polarization/Magic-Angle-Spinning Nuclear Magnetic Resonance (CP/MAS NMR). The results showed that the partition parameters of NP on various humic acids were slightly different. Relationships between partition coefficients and the functional groups of humic substances identified by CP/MAS NMR were analyzed.

Methods for Large-Scale Nonlinear Optimization.

DTIC Science & Technology

1980-05-01

STANFORD, CALIFORNIA 94305 METHODS FOR LARGE-SCALE NONLINEAR OPTIMIZATION by Philip E. Gill, Waiter Murray, I Michael A. Saunden, and Masgaret H. Wright...typical iteration can be partitioned so that where B is an m X m basise matrix. This partition effectively divides the vari- ables into three classes... attention is given to the standard of the coding or the documentation. A much better way of obtaining mathematical software is from a software library

Spreadsheet-Based Program for Simulating Atomic Emission Spectra

ERIC Educational Resources Information Center

Flannigan, David J.

2014-01-01

A simple Excel spreadsheet-based program for simulating atomic emission spectra from the properties of neutral atoms (e.g., energies and statistical weights of the electronic states, electronic partition functions, transition probabilities, etc.) is described. The contents of the spreadsheet (i.e., input parameters, formulas for calculating…

Influence of physical properties and operating parameters on hydrodynamics in Centrifugal Partition Chromatography.

PubMed

Adelmann, S; Schembecker, G

2011-08-12

Besides the selection of a suitable biphasic solvent system the separation efficiency in Centrifugal Partition Chromatography (CPC) is mainly influenced by the hydrodynamics in the chambers. The flow pattern, the stationary phase retention and the interfacial area for mass transfer strongly depend on physical properties of the solvent system and operating parameters. In order to measure these parameters we visualized the hydrodynamics in a FCPC-chamber for five different solvent systems with an optical measurement system and calculated the stationary phase retention, interfacial area and the distribution of mobile phase thickness in the chamber. Although inclined chambers were used we found that the Coriolis force always deflected the mobile phase towards the chamber wall reducing the interfacial area. This effect increased for systems with low density difference. We also have shown that the stability of phase systems (stationary phase retention) and its tendency to disperse increased for smaller values of the ratio of interfacial tension and density difference. But also the viscosity ratio and the flow pattern itself had a significant effect on retention and dispersion of the mobile phase. As a result operating parameters should be chosen carefully with respect to physical properties for a CPC system. In order to reduce the effect of the Coriolis force CPC devices with greater rotor radius are desirable. Copyright © 2011 Elsevier B.V. All rights reserved.

Assessment of methane biodegradation kinetics in two-phase partitioning bioreactors by pulse respirometry.

PubMed

Ordaz, Alberto; López, Juan C; Figueroa-González, Ivonne; Muñoz, Raúl; Quijano, Guillermo

2014-12-15

Biological methane biodegradation is a promising treatment alternative when the methane produced in waste management facilities cannot be used for energy generation. Two-phase partitioning bioreactors (TPPBs), provided with a non-aqueous phase (NAP) with high affinity for the target pollutant, are particularly suitable for the treatment of poorly water-soluble compounds such as methane. Nevertheless, little is known about the influence of the presence of the NAP on the resulting biodegradation kinetics in TPPBs. In this study, an experimental framework based on the in situ pulse respirometry technique was developed to assess the impact of NAP addition on the methane biodegradation kinetics using Methylosinus sporium as a model methane-degrading microorganism. A comprehensive mass transfer characterization was performed in order to avoid mass transfer limiting scenarios and ensure a correct kinetic parameter characterization. The presence of the NAP mediated significant changes in the apparent kinetic parameters of M. sporium during methane biodegradation, with variations of 60, 120, and 150% in the maximum oxygen uptake rate, half-saturation constant and maximum specific growth rate, respectively, compared with the intrinsic kinetic parameters retrieved from a control without NAP. These significant changes in the kinetic parameters mediated by the NAP must be considered for the design, operation and modeling of TPPBs devoted to air pollution control. Copyright © 2014 Elsevier Ltd. All rights reserved.

Study of the partition coefficients Kp/f of seven model migrants from LDPE polymer in contact with food simulants.

PubMed

Paseiro-Cerrato, Rafael; Tongchat, Chinawat; Franz, Roland

2016-05-01

This study evaluated the influence of parameters such as temperature and type of low-density polyethylene (LDPE) film on the log Kp/f values of seven model migrants in food simulants. Two different types of LDPE films contaminated by extrusion and immersion were placed in contact with three food simulants including 20% ethanol, 50% ethanol and olive oil under several time-temperature conditions. Results suggest that most log Kp/f values are little affected by these parameters in this study. In addition, the relation between log Kp/f and log Po/w was established for each food simulant and regression lines, as well as correlation coefficients, were calculated. Correlations were compared with data from real foodstuffs. Data presented in this study could be valuable in assigning certain foods to particular food simulants as well as predicting the mass transfer of potential migrants into different types of food or food simulants, avoiding tedious and expensive laboratory analysis. The results could be especially useful for regulatory agencies as well as for the food industry.

Microbial Transformation of Esters of Chlorinated Carboxylic Acids

PubMed Central

Paris, D. F.; Wolfe, N. L.; Steen, W. C.

1984-01-01

Two groups of compounds were selected for microbial transformation studies. In the first group were carboxylic acid esters having a fixed aromatic moiety and an increasing length of the alkyl component. Ethyl esters of chlorine-substituted carboxylic acids were in the second group. Microorganisms from environmental waters and a pure culture of Pseudomonas putida U were used. The bacterial populations were monitored by plate counts, and disappearance of the parent compound was followed by gas-liquid chromatography as a function of time. The products of microbial hydrolysis were the respective carboxylic acids. Octanol-water partition coefficients (Kow) for the compounds were measured. These values spanned three orders of magnitude, whereas microbial transformation rate constants (kb) varied only 50-fold. The microbial rate constants of the carboxylic acid esters with a fixed aromatic moiety increased with an increasing length of alkyl substituents. The regression coefficient for the linear relationships between log kb and log Kow was high for group 1 compounds, indicating that these parameters correlated well. The regression coefficient for the linear relationships for group 2 compounds, however, was low, indicating that these parameters correlated poorly. PMID:16346459

Energy balance model applied to pasture experimental areas in São Paulo State, Brazil

NASA Astrophysics Data System (ADS)

Bayma-Silva, Gustavo; de Castro Teixeira, Antonio Heriberto; de Castro Victoria, Daniel; Furlan Nogueira, Sandra; Freitas Leivas, Janice; Coaguila, Daniel N.; Rodrigues Herling, Valdo

2016-10-01

The Simple Algorithm for Evapotranspiration Retrieving (SAFER) was used to estimate biophysical parameters and the energy balance components in two different pasture experimental areas, in the São Paulo state, Brazil. The experimental pastures consist in six rotational (RGS) and three continuous grazing systems (CGS) paddocks. Landsat-8 images from 2013 and 2015 dry and rainy seasons were used, as these presented similar hydrological cycle, with 1,600 mm and 1,613 mm of annual precipitation, resulting in 19 cloud-free images. Bands 1 to 7 and thermal bands 10 and 11 were used with weather data from a station located near the experimental area. NDVI, biomass, evapotranspiration and latent heat flux (λE) temporal values statistically differ CGS from RGS areas. Grazing systems influences the energy partition and these results indicate that RGS benefits biomass production, evapotranspiration and the microclimate, due higher LE values. SAFER is a feasible tool to estimate biophysical parameters and energy balance components in pasture and has potential to discriminate continuous and rotation grazing systems in a temporal analysis.

Physiologically based pharmacokinetic modeling of tea catechin mixture in rats and humans.

PubMed

Law, Francis C P; Yao, Meicun; Bi, Hui-Chang; Lam, Stephen

2017-06-01

Although green tea ( Camellia sinensis) (GT) contains a large number of polyphenolic compounds with anti-oxidative and anti-proliferative activities, little is known of the pharmacokinetics and tissue dose of tea catechins (TCs) as a chemical mixture in humans. The objectives of this study were to develop and validate a physiologically based pharmacokinetic (PBPK) model of tea catechin mixture (TCM) in rats and humans, and to predict an integrated or total concentration of TCM in the plasma of humans after consuming GT or Polyphenon E (PE). To this end, a PBPK model of epigallocatechin gallate (EGCg) consisting of 13 first-order, blood flow-limited tissue compartments was first developed in rats. The rat model was scaled up to humans by replacing its physiological parameters, pharmacokinetic parameters and tissue/blood partition coefficients (PCs) with human-specific values. Both rat and human EGCg models were then extrapolated to other TCs by substituting its physicochemical parameters, pharmacokinetic parameters, and PCs with catechin-specific values. Finally, a PBPK model of TCM was constructed by linking three rat (or human) tea catechin models together without including a description for pharmacokinetic interaction between the TCs. The mixture PBPK model accurately predicted the pharmacokinetic behaviors of three individual TCs in the plasma of rats and humans after GT or PE consumption. Model-predicted total TCM concentration in the plasma was linearly related to the dose consumed by humans. The mixture PBPK model is able to translate an external dose of TCM into internal target tissue doses for future safety assessment and dose-response analysis studies in humans. The modeling framework as described in this paper is also applicable to the bioactive chemical in other plant-based health products.

Interaction of flavonoids, the naturally occurring antioxidants with different media: A UV-visible spectroscopic study

NASA Astrophysics Data System (ADS)

Naseem, Bushra; Shah, S. W. H.; Hasan, Aurangzeb; Sakhawat Shah, S.

2010-04-01

Quantitative parameters for interaction of flavonoids—the naturally occurring antioxidants, with solvents and surfactants are determined using UV-visible absorption spectroscopy. The availability of flavonoids; kaempferol, apigenin, kaempferide and rhamnetin in micelles of sodium dodecyl sulfate (SDS) is reflected in terms of partition coefficient, Kc. Thermodynamic calculations show that the process of transfer of flavonoid molecules to anionic micelles of SDS is energy efficient. A distortion in flavonoid's morphology occurs in case of kaempferol and apigenin in surfactant and water, exhibited in terms of a new band in the UV region of electronic spectra of these flavonoids. The partition coefficients of structurally related flavonoids are correlated with their antioxidant activities.

Hamiltonian thermodynamics of three-dimensional dilatonic black holes

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

Dias, Goncalo A. S.; Lemos, Jose P. S.

2008-08-15

The action for a class of three-dimensional dilaton-gravity theories with a negative cosmological constant can be recast in a Brans-Dicke type action, with its free {omega} parameter. These theories have static spherically symmetric black holes. Those with well formulated asymptotics are studied through a Hamiltonian formalism, and their thermodynamical properties are found out. The theories studied are general relativity ({omega}{yields}{infinity}), a dimensionally reduced cylindrical four-dimensional general relativity theory ({omega}=0), and a theory representing a class of theories ({omega}=-3). The Hamiltonian formalism is set up in three dimensions through foliations on the right region of the Carter-Penrose diagram, with the bifurcationmore » 1-sphere as the left boundary, and anti-de Sitter infinity as the right boundary. The metric functions on the foliated hypersurfaces are the canonical coordinates. The Hamiltonian action is written, the Hamiltonian being a sum of constraints. One finds a new action which yields an unconstrained theory with one pair of canonical coordinates (M,P{sub M}), M being the mass parameter and P{sub M} its conjugate momenta The resulting Hamiltonian is a sum of boundary terms only. A quantization of the theory is performed. The Schroedinger evolution operator is constructed, the trace is taken, and the partition function of the canonical ensemble is obtained. The black hole entropies differ, in general, from the usual quarter of the horizon area due to the dilaton.« less

Effects of sulfur on lead partitioning during sludge incineration based on experiments and thermodynamic calculations

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

Liu, Jing-yong, E-mail: www053991@126.com; Huang, Shu-jie; Sun, Shui-yu

2015-04-15

Highlights: • A thermodynamic equilibrium calculation was carried out. • Effects of three types of sulfurs on Pb distribution were investigated. • The mechanism for three types of sulfurs acting on Pb partitioning were proposed. • Lead partitioning and species in bottom ash and fly ash were identified. - Abstract: Experiments in a tubular furnace reactor and thermodynamic equilibrium calculations were conducted to investigate the impact of sulfur compounds on the migration of lead (Pb) during sludge incineration. Representative samples of typical sludge with and without the addition of sulfur compounds were combusted at 850 °C, and the partitioning ofmore » Pb in the solid phase (bottom ash) and gas phase (fly ash and flue gas) was quantified. The results indicate that three types of sulfur compounds (S, Na{sub 2}S and Na{sub 2}SO{sub 4}) added to the sludge could facilitate the volatilization of Pb in the gas phase (fly ash and flue gas) into metal sulfates displacing its sulfides and some of its oxides. The effect of promoting Pb volatilization by adding Na{sub 2}SO{sub 4} and Na{sub 2}S was superior to that of the addition of S. In bottom ash, different metallic sulfides were found in the forms of lead sulfide, aluminosilicate minerals, and polymetallic-sulfides, which were minimally volatilized. The chemical equilibrium calculations indicated that sulfur stabilizes Pb in the form of PbSO{sub 4}(s) at low temperatures (<1000 K). The equilibrium calculation prediction also suggested that SiO{sub 2}, CaO, TiO{sub 2}, and Al{sub 2}O{sub 3} containing materials function as condensed phase solids in the temperature range of 800–1100 K as sorbents to stabilize Pb. However, in the presence of sulfur or chlorine or the co-existence of sulfur and chlorine, these sorbents were inactive. The effect of sulfur on Pb partitioning in the sludge incineration process mainly depended on the gas phase reaction, the surface reaction, the volatilization of products, and the concentration of Si, Ca and Al-containing compounds in the sludge. These findings provide useful information for understanding the partitioning behavior of Pb, facilitating the development of strategies to control the volatilization of Pb during sludge incineration.« less

The partition behavior of perfluorooctanesulfonate (PFOS) and perfluorooctanesulfonamide (FOSA) on microplastics.

PubMed

Wang, Fei; Shih, Kai Min; Li, Xiao Yan

2015-01-01

Microplastics have been recognized as transport vectors for heavy metals and organic pollutants to marine animals. Thus, the sorption behavior of contaminant on microplastic is crucial to their transport in marine system. In this study, the sorption behavior of PFOS and FOSA (two perfluorochemicals) on three kinds of microplastics (PE, PS, and PVC) are reported. The isotherm study showed that the sorption of PFOS and FOSA on microplastics is highly linear, and it indicated that partition by hydrophobic interaction is the predominant sorption mechanism. The Kd values of FOSA on three kinds of microplastics are all higher than those of PFOS, and the reason is attributed to their different functional groups. The Kd value of FOSA on three types of microplastics followed the order as: PE>PVC>PS. Such finding may indicate that the molecule composition and structure of microplastics play important roles in their sorption processes of organic pollutants. The PFOS sorption levels on PE and PS particles were increased with the increase of NaCl and CaCl2 concentrations, while the ion concentrations have no effect on FOSA sorption. The study on the pH effects on PFOS and FOSA sorption indicated FOSA could partition under various pH conditions on three types of microplastics while PFOS sorption on PE and PS were favored with lower pH. Copyright © 2014 Elsevier Ltd. All rights reserved.

Bayesian clustering of DNA sequences using Markov chains and a stochastic partition model.

PubMed

Jääskinen, Väinö; Parkkinen, Ville; Cheng, Lu; Corander, Jukka

2014-02-01

In many biological applications it is necessary to cluster DNA sequences into groups that represent underlying organismal units, such as named species or genera. In metagenomics this grouping needs typically to be achieved on the basis of relatively short sequences which contain different types of errors, making the use of a statistical modeling approach desirable. Here we introduce a novel method for this purpose by developing a stochastic partition model that clusters Markov chains of a given order. The model is based on a Dirichlet process prior and we use conjugate priors for the Markov chain parameters which enables an analytical expression for comparing the marginal likelihoods of any two partitions. To find a good candidate for the posterior mode in the partition space, we use a hybrid computational approach which combines the EM-algorithm with a greedy search. This is demonstrated to be faster and yield highly accurate results compared to earlier suggested clustering methods for the metagenomics application. Our model is fairly generic and could also be used for clustering of other types of sequence data for which Markov chains provide a reasonable way to compress information, as illustrated by experiments on shotgun sequence type data from an Escherichia coli strain.

C-Depth Method to Determine Diffusion Coefficient and Partition Coefficient of PCB in Building Materials.

PubMed

Liu, Cong; Kolarik, Barbara; Gunnarsen, Lars; Zhang, Yinping

2015-10-20

Polychlorinated biphenyls (PCBs) have been found to be persistent in the environment and possibly harmful. Many buildings are characterized with high PCB concentrations. Knowledge about partitioning between primary sources and building materials is critical for exposure assessment and practical remediation of PCB contamination. This study develops a C-depth method to determine diffusion coefficient (D) and partition coefficient (K), two key parameters governing the partitioning process. For concrete, a primary material studied here, relative standard deviations of results among five data sets are 5%-22% for K and 42-66% for D. Compared with existing methods, C-depth method overcomes the inability to obtain unique estimation for nonlinear regression and does not require assumed correlations for D and K among congeners. Comparison with a more sophisticated two-term approach implies significant uncertainty for D, and smaller uncertainty for K. However, considering uncertainties associated with sampling and chemical analysis, and impact of environmental factors, the results are acceptable for engineering applications. This was supported by good agreement between model prediction and measurement. Sensitivity analysis indicated that effective diffusion distance, contacting time of materials with primary sources, and depth of measured concentrations are critical for determining D, and PCB concentration in primary sources is critical for K.

Determination of solute descriptors by chromatographic methods.

PubMed

Poole, Colin F; Atapattu, Sanka N; Poole, Salwa K; Bell, Andrea K

2009-10-12

The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

Charge of a quasiparticle in a superconductor

PubMed Central

Ronen, Yuval; Cohen, Yonatan; Kang, Jung-Hyun; Haim, Arbel; Rieder, Maria-Theresa; Heiblum, Moty; Mahalu, Diana; Shtrikman, Hadas

2016-01-01

Nonlinear charge transport in superconductor–insulator–superconductor (SIS) Josephson junctions has a unique signature in the shuttled charge quantum between the two superconductors. In the zero-bias limit Cooper pairs, each with twice the electron charge, carry the Josephson current. An applied bias VSD leads to multiple Andreev reflections (MAR), which in the limit of weak tunneling probability should lead to integer multiples of the electron charge ne traversing the junction, with n integer larger than 2Δ/eVSD and Δ the superconducting order parameter. Exceptionally, just above the gap eVSD ≥ 2Δ, with Andreev reflections suppressed, one would expect the current to be carried by partitioned quasiparticles, each with energy-dependent charge, being a superposition of an electron and a hole. Using shot-noise measurements in an SIS junction induced in an InAs nanowire (with noise proportional to the partitioned charge), we first observed quantization of the partitioned charge q = e*/e=n, with n = 1–4, thus reaffirming the validity of our charge interpretation. Concentrating next on the bias region eVSD∼2Δ, we found a reproducible and clear dip in the extracted charge to q ∼0.6, which, after excluding other possibilities, we attribute to the partitioned quasiparticle charge. Such dip is supported by numerical simulations of our SIS structure. PMID:26831071

Alternative measures of lipophilicity: from octanol-water partitioning to IAM retention.

PubMed

Giaginis, Costas; Tsantili-Kakoulidou, Anna

2008-08-01

This review describes lipophilicity parameters currently used in drug design and QSAR studies. After a short historical overview, the complex nature of lipophilicity as the outcome of polar/nonpolar inter- and intramolecular interactions is analysed and considered as the background for the discussion of the different lipophilicity descriptors. The first part focuses on octanol-water partitioning of neutral and ionisable compounds, evaluates the efficiency of predictions and provides a short description of the experimental methods for the determination of distribution coefficients. A next part is dedicated to reversed-phase chromatographic techniques, HPLC and TLC in lipophilicity assessment. The two methods are evaluated for their efficiency to simulate octanol-water and the progress achieved in the refinement of suitable chromatographic conditions, in particular in the field of HPLC, is outlined. Liposomes as direct models of biological membranes are examined and phospolipophilicity is compared to the traditional lipophilicity concept. Difficulties associated with liposome-water partitioning are discussed. The last part focuses on Immobilised Artificial Membrane (IAM) chromatography as an alternative which combines membrane simulation with rapid measurements. IAM chromatographic retention is compared to octanol-water and liposome-water partitioning as well as to reversed-phase retention and its potential to predict biopartitioning and biological activities is discussed.

Statistical Systems with Z

NASA Astrophysics Data System (ADS)

William, Peter

In this dissertation several two dimensional statistical systems exhibiting discrete Z(n) symmetries are studied. For this purpose a newly developed algorithm to compute the partition function of these models exactly is utilized. The zeros of the partition function are examined in order to obtain information about the observable quantities at the critical point. This occurs in the form of critical exponents of the order parameters which characterize phenomena at the critical point. The correlation length exponent is found to agree very well with those computed from strong coupling expansions for the mass gap and with Monte Carlo results. In Feynman's path integral formalism the partition function of a statistical system can be related to the vacuum expectation value of the time ordered product of the observable quantities of the corresponding field theoretic model. Hence a generalization of ordinary scale invariance in the form of conformal invariance is focussed upon. This principle is very suitably applicable, in the case of two dimensional statistical models undergoing second order phase transitions at criticality. The conformal anomaly specifies the universality class to which these models belong. From an evaluation of the partition function, the free energy at criticality is computed, to determine the conformal anomaly of these models. The conformal anomaly for all the models considered here are in good agreement with the predicted values.

Charge of a quasiparticle in a superconductor.

PubMed

Ronen, Yuval; Cohen, Yonatan; Kang, Jung-Hyun; Haim, Arbel; Rieder, Maria-Theresa; Heiblum, Moty; Mahalu, Diana; Shtrikman, Hadas

2016-02-16

Nonlinear charge transport in superconductor-insulator-superconductor (SIS) Josephson junctions has a unique signature in the shuttled charge quantum between the two superconductors. In the zero-bias limit Cooper pairs, each with twice the electron charge, carry the Josephson current. An applied bias VSD leads to multiple Andreev reflections (MAR), which in the limit of weak tunneling probability should lead to integer multiples of the electron charge ne traversing the junction, with n integer larger than 2Δ/eVSD and Δ the superconducting order parameter. Exceptionally, just above the gap eVSD ≥ 2Δ, with Andreev reflections suppressed, one would expect the current to be carried by partitioned quasiparticles, each with energy-dependent charge, being a superposition of an electron and a hole. Using shot-noise measurements in an SIS junction induced in an InAs nanowire (with noise proportional to the partitioned charge), we first observed quantization of the partitioned charge q = e*/e = n, with n = 1-4, thus reaffirming the validity of our charge interpretation. Concentrating next on the bias region eVSD ~ 2Δ, we found a reproducible and clear dip in the extracted charge to q ~ 0.6, which, after excluding other possibilities, we attribute to the partitioned quasiparticle charge. Such dip is supported by numerical simulations of our SIS structure.

Automatic partitioning of unstructured meshes for the parallel solution of problems in computational mechanics

NASA Technical Reports Server (NTRS)

Farhat, Charbel; Lesoinne, Michel

1993-01-01

Most of the recently proposed computational methods for solving partial differential equations on multiprocessor architectures stem from the 'divide and conquer' paradigm and involve some form of domain decomposition. For those methods which also require grids of points or patches of elements, it is often necessary to explicitly partition the underlying mesh, especially when working with local memory parallel processors. In this paper, a family of cost-effective algorithms for the automatic partitioning of arbitrary two- and three-dimensional finite element and finite difference meshes is presented and discussed in view of a domain decomposed solution procedure and parallel processing. The influence of the algorithmic aspects of a solution method (implicit/explicit computations), and the architectural specifics of a multiprocessor (SIMD/MIMD, startup/transmission time), on the design of a mesh partitioning algorithm are discussed. The impact of the partitioning strategy on load balancing, operation count, operator conditioning, rate of convergence and processor mapping is also addressed. Finally, the proposed mesh decomposition algorithms are demonstrated with realistic examples of finite element, finite volume, and finite difference meshes associated with the parallel solution of solid and fluid mechanics problems on the iPSC/2 and iPSC/860 multiprocessors.

Fast Centrifugal Partition Chromatography Fractionation of Concentrated Agave (Agave salmiana) Sap to Obtain Saponins with Apoptotic Effect on Colon Cancer Cells.

PubMed

Santos-Zea, Liliana; Fajardo-Ramírez, Oscar R; Romo-López, Irasema; Gutiérrez-Uribe, Janet A

2016-03-01

Separation of potentially bioactive components from foods and plant extracts is one of the main challenges for their study. Centrifugal partition chromatography has been a successful technique for the screening and identification of molecules with bioactive potential, such as steroidal saponins. Agave is a source of steroidal saponins with anticancer potential, though the activity of these compounds in concentrated agave sap has not been yet explored. In this study, fast centrifugal partition chromatography (FCPC) was used coupled with in vitro tests on HT-29 cells as a screening procedure to identify apoptotic saponins from an acetonic extract of concentrated agave sap. The three most bioactive fractions obtained by FCPC at partition coefficients between 0.23 and 0.4 contained steroidal saponins, predominantly magueyoside b. Flow cytometry analysis determined that the fraction rich in kammogenin and manogenin glycosides induced apoptosis, but when gentrogenin and hecogenin glycosides were also found in the fraction, a necrotic effect was observed. In conclusion, this study provides the evidence that steroidal saponins in concentrated agave sap were potential inductors of apoptosis and that it was possible to separate them using fast centrifugal partition chromatography.

Sorption of aromatic organic pollutants to grasses from water

USGS Publications Warehouse

Barbour, J.P.; Smith, J.A.; Chiou, C.T.

2005-01-01

The influence of plant lipids on the equilibrium sorption of three aromatic solutes from water was studied. The plant-water sorption isotherms of benzene, 1,2-dichlorobenzene, and phenanthrene were measured over a large range of solute concentrations using sealed vessels containing water, dried plant material, and solute. The plant materials studied include the shoots of annual rye, tall fescue, red fescue, and spinach as well as the roots of annual rye. Seven out of eight sorption isotherms were linear with no evidence of competitive effects between the solutes. For a given plant type, the sorption coefficient increased with decreasing solute water solubility. For a given solute, sorption increased with increasing plant lipid content. The estimated lipid-water partition coefficients of individual solutes were found to be significantly greater than the corresponding octanol-water partition coefficients. This indicates that plant lipids are a more effective partition solvent than octanol for the studied aromatic compounds. As expected, the solute lipid-water partition coefficients were log-linearly related to the respective water solubilities. For the compounds studied, partitioning into the lipids is believed to be the primary sorption mechanism. ?? 2005 American Chemical Society.

P-HARP: A parallel dynamic spectral partitioner

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

Sohn, A.; Biswas, R.; Simon, H.D.

1997-05-01

Partitioning unstructured graphs is central to the parallel solution of problems in computational science and engineering. The authors have introduced earlier the sequential version of an inertial spectral partitioner called HARP which maintains the quality of recursive spectral bisection (RSB) while forming the partitions an order of magnitude faster than RSB. The serial HARP is known to be the fastest spectral partitioner to date, three to four times faster than similar partitioners on a variety of meshes. This paper presents a parallel version of HARP, called P-HARP. Two types of parallelism have been exploited: loop level parallelism and recursive parallelism.more » P-HARP has been implemented in MPI on the SGI/Cray T3E and the IBM SP2. Experimental results demonstrate that P-HARP can partition a mesh of over 100,000 vertices into 256 partitions in 0.25 seconds on a 64-processor T3E. Experimental results further show that P-HARP can give nearly a 20-fold speedup on 64 processors. These results indicate that graph partitioning is no longer a major bottleneck that hinders the advancement of computational science and engineering for dynamically-changing real-world applications.« less

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

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

Havu, V.; Fritz Haber Institute of the Max Planck Society, Berlin; Blum, V.

2009-12-01

We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as themore » more rigorous bottom-up approaches.« less

A Meinardus Theorem with Multiple Singularities

NASA Astrophysics Data System (ADS)

Granovsky, Boris L.; Stark, Dudley

2012-09-01

Meinardus proved a general theorem about the asymptotics of the number of weighted partitions, when the Dirichlet generating function for weights has a single pole on the positive real axis. Continuing (Granovsky et al., Adv. Appl. Math. 41:307-328, 2008), we derive asymptotics for the numbers of three basic types of decomposable combinatorial structures (or, equivalently, ideal gas models in statistical mechanics) of size n, when their Dirichlet generating functions have multiple simple poles on the positive real axis. Examples to which our theorem applies include ones related to vector partitions and quantum field theory. Our asymptotic formula for the number of weighted partitions disproves the belief accepted in the physics literature that the main term in the asymptotics is determined by the rightmost pole.

Impact of kerogen heterogeneity on sorption of organic pollutants. 2. Sorption equilibria

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

Yang, C.; Yu, Z.Q.; Xiao, B.H.

2009-08-15

Phenanthrene and naphthalene sorption isotherms were measured for three different series of kerogen materials using completely mixed batch reactors. Sorption isotherms were nonlinear for each sorbate-sorbent system, and the Freundlich isotherm equation fit the sorption data well. The Freundlich isotherm linearity parameter n ranged from 0.192 to 0.729 for phenanthrene and from 0.389 to 0.731 for naphthalene. The n values correlated linearly with rigidity and aromaticity of the kerogen matrix, but the single-point, organic carbon-normalized distribution coefficients varied dramatically among the tested sorbents. A dual-mode sorption equation consisting of a linear partitioning domain and a Langmuir adsorption domain adequately quantifiedmore » the overall sorption equilibrium for each sorbent-sorbate system. Both models fit the data well, with r{sup 2} values of 0.965 to 0.996 for the Freundlich model and 0.963 to 0.997 for the dual-mode model for the phenanthrene sorption isotherms. The dual-mode model fitting results showed that as the rigidity and aromaticity of the kerogen matrix increased, the contribution of the linear partitioning domain to the overall sorption equilibrium decreased, whereas the contribution of the Langmuir adsorption domain increased. The present study suggested that kerogen materials found in soils and sediments should not be treated as a single, unified, carbonaceous sorbent phase.« less

In vivo metabolism and partitioning of 6-[18F]fluoro-L-meta-tyrosine in whole blood: a unified compartment model

NASA Astrophysics Data System (ADS)

Asselin, Marie-Claude; Wahl, Lindi M.; Cunningham, Vincent J.; Amano, Shigeko; Nahmias, Claude

2002-06-01

Physiological quantification of dynamic PET data requires the determination of an input function, preferably from plasma. A compartmental model relating a parent radiotracer, its radiolabelled metabolites and their exchange between plasma and erythrocytes is presented. This model allows for the time course of radioactivity measured in whole blood to be transformed into the time course of the radiotracer in plasma. The utility of this approach is illustrated with blood data collected on 30 human subjects injected with 6-[18F]fluoro-L-meta-tyrosine (FmT), a pre-synaptic dopaminergic radiotracer. A three-compartment four-parameter model is shown to yield significantly better fits to the blood data than related lower and higher order models. This model is found to be robust to measurement noise, and yet sensitive to metabolic changes induced by pretreatment with carbidopa. For FmT, the between-subject variations are shown to be small enough to warrant the use of a population-based correction;; tissue time-activity curves were simulated to verify that this correction does not significantly affect the precision and accuracy of the derived rate constants. The unified blood model can be adapted for radiotracers other than FmT as long as the blood partition ratio of the parent radiotracer differs from that of its metabolites and/or the rate at which they equilibrate between plasma and erythrocytes is different.

A combinatorial model for the Macdonald polynomials.

PubMed

Haglund, J

2004-11-16

We introduce a polynomial C(mu)[Z; q, t], depending on a set of variables Z = z(1), z(2),..., a partition mu, and two extra parameters q, t. The definition of C(mu) involves a pair of statistics (maj(sigma, mu), inv(sigma, mu)) on words sigma of positive integers, and the coefficients of the z(i) are manifestly in N[q,t]. We conjecture that C(mu)[Z; q, t] is none other than the modified Macdonald polynomial H(mu)[Z; q, t]. We further introduce a general family of polynomials F(T)[Z; q, S], where T is an arbitrary set of squares in the first quadrant of the xy plane, and S is an arbitrary subset of T. The coefficients of the F(T)[Z; q, S] are in N[q], and C(mu)[Z; q, t] is a sum of certain F(T)[Z; q, S] times nonnegative powers of t. We prove F(T)[Z; q, S] is symmetric in the z(i) and satisfies other properties consistent with the conjecture. We also show how the coefficient of a monomial in F(T)[Z; q, S] can be expressed recursively. maple calculations indicate the F(T)[Z; q, S] are Schur-positive, and we present a combinatorial conjecture for their Schur coefficients when the set T is a partition with at most three columns.

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

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

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Computational Evaluation of Mg–Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene–Water Mixtures and Clay Mineral Nanopores

DOE PAGES

Greathouse, Jeffery A.; Boyle, Timothy J.; Kemp, Richard A.

2018-04-11

Molecular tracers that can be selectively placed underground and uniquely identified at the surface using simple on-site spectroscopic methods would significantly enhance subsurface fluid monitoring capabilities. To ensure their widespread utility, the solubility of these tracers must be easily tuned to oil- or water-wet conditions as well as reducing or eliminating their propensity to adsorb onto subsurface rock and/or mineral phases. In this work, molecular dynamics simulations were used to investigate the relative solubilities and mineral surface adsorption properties of three candidate tracer compounds comprising Mg–salen derivatives of varying degrees of hydrophilic character. Simulations in water–toluene liquid mixtures indicate thatmore » the partitioning of each Mg–salen compound relative to the interface is strongly influenced by the degree of hydrophobicity of the compound. Simulations of these complexes in fluid-filled mineral nanopores containing neutral (kaolinite) and negatively charged (montmorillonite) mineral surfaces reveal that adsorption tendencies depend upon a variety of parameters, including tracer chemical properties, mineral surface type, and solvent type (water or toluene). Simulation snapshots and averaged density profiles reveal insight into the solvation and adsorption mechanisms that control the partitioning of these complexes in mixed liquid phases and nanopore environments. As a result, this work demonstrates the utility of molecular simulation in the design and screening of molecular tracers for use in subsurface applications.« less

Plutonium partitioning in water-granite and water-α-FeOOH systems: from a viewpoint of a three-phase system.

PubMed

Lin, Jianfeng; Dang, Haijun; Xie, Jinchuan; Zhou, Guoqing; Li, Mei; Zhang, Jihong

2015-09-01

Traditional sorption experiments commonly treat the colloidal species of low-solubility contaminants as immobile species when separated by centrifugation or ultrafiltration. This study shows that, from a viewpoint of a three-phase system, the mobile Pu species, especially the colloidal species, play an important role in Pu partitioning in water-granite and water-α-FeOOH systems. A new distribution coefficient term Ks/(d+c) was defined to take the mobile colloidal species into consideration, and it differs to the traditional distribution coefficient Ks/d by orders of magnitude in the water-granite and water-α-FeOOH systems. This term, Ks/(d+c), can quantitatively describe Pu partitioning in the suspension, in particular the fraction of mobile species that dominate Pu migration in the environment. The effects of ionic strength (I) and pH on the Pu partitioning in water-granite and water-α-FeOOH systems are well interpreted with respect to the zeta potential change of granite grains, α-FeOOH colloid particles and polymeric Pu. It is concluded that the presence of the α-FeOOH colloid with a low concentration (<10 mg L(-1)) is favorable for the stability of colloidal Pu and leads to large proportion of mobile Pu, especially colloid-associated Pu, which will migrate much faster than dissolved Pu in groundwater.

Cross Validation Through Two-Dimensional Solution Surface for Cost-Sensitive SVM.

PubMed

Gu, Bin; Sheng, Victor S; Tay, Keng Yeow; Romano, Walter; Li, Shuo

2017-06-01

Model selection plays an important role in cost-sensitive SVM (CS-SVM). It has been proven that the global minimum cross validation (CV) error can be efficiently computed based on the solution path for one parameter learning problems. However, it is a challenge to obtain the global minimum CV error for CS-SVM based on one-dimensional solution path and traditional grid search, because CS-SVM is with two regularization parameters. In this paper, we propose a solution and error surfaces based CV approach (CV-SES). More specifically, we first compute a two-dimensional solution surface for CS-SVM based on a bi-parameter space partition algorithm, which can fit solutions of CS-SVM for all values of both regularization parameters. Then, we compute a two-dimensional validation error surface for each CV fold, which can fit validation errors of CS-SVM for all values of both regularization parameters. Finally, we obtain the CV error surface by superposing K validation error surfaces, which can find the global minimum CV error of CS-SVM. Experiments are conducted on seven datasets for cost sensitive learning and on four datasets for imbalanced learning. Experimental results not only show that our proposed CV-SES has a better generalization ability than CS-SVM with various hybrids between grid search and solution path methods, and than recent proposed cost-sensitive hinge loss SVM with three-dimensional grid search, but also show that CV-SES uses less running time.

Prediction of Log "P": ALOGPS Application in Medicinal Chemistry Education

ERIC Educational Resources Information Center

Kujawski, Jacek; Bernard, Marek K.; Janusz, Anna; Kuzma, Weronika

2012-01-01

Molecular hydrophobicity (lipophilicity), usually quantified as log "P" where "P" is the partition coefficient, is an important molecular characteristic in medicinal chemistry and drug design. The log "P" coefficient is one of the principal parameters for the estimation of lipophilicity of chemical compounds and pharmacokinetic properties. The…

Three phase partitioning, a scalable method for the purification and recovery of cucumisin, a milk-clotting enzyme, from the juice of Cucumis melo var. reticulatus.

PubMed

Gagaoua, Mohammed; Ziane, Ferhat; Nait Rabah, Sabrina; Boucherba, Nawel; Ait Kaki El-Hadef El-Okki, Amel; Bouanane-Darenfed, Amel; Hafid, Kahina

2017-09-01

Cucumisin [EC 3.4.21.25] was first purified from Cucumis melo var. reticulatus juice by three-phase partitioning (TPP). Optimum purification parameters of the TPP system were determined as 60% ammonium sulfate saturation with 1.0:1.25 ratio of crude extract: t-butanol at pH and temperature of 8.0 and 20°C, respectively. Cucumisin was purified with 4.61 purification fold and 156% activity recovery. The molecular weight of the recovered cucumisin was determined as 68.4kDa and its isoelectric point is 8.7. Optimum pH and temperature of cucumisin were pH 9.0 and 60-70°C, respectively. The protease was very stable at 20-70°C and a pH range of 2.0-12.0. Km and Vmax constants were 2.24±0.22mgmL -1 and 1048±25μ Mmin -1 , respectively. The enzyme was stable against numerous metal ions and its activity was highly enhanced by Ca 2+ , Mg 2+ , and Mn +2 . Cucumisin activity was 2.35-folds increased in the presence of 5mM of CaCl 2 . It was inactivated by Co 2+ , Cd 2+ , Zn 2+ and Fe 2+ and dramatically by PMSF. Cucumisin milk-clotting activity was highly stable when stored under freezing (-20°C) compared at 4°C and 25°C. Finally, TPP revealed to be a useful strategy to concentrate and purify cucumisin for its use as a milk-clotting enzyme for cheese-making. Copyright © 2017 Elsevier B.V. All rights reserved.

Automatic reconstruction of fault networks from seismicity catalogs: Three-dimensional optimal anisotropic dynamic clustering

NASA Astrophysics Data System (ADS)

Ouillon, G.; Ducorbier, C.; Sornette, D.

2008-01-01

We propose a new pattern recognition method that is able to reconstruct the three-dimensional structure of the active part of a fault network using the spatial location of earthquakes. The method is a generalization of the so-called dynamic clustering (or k means) method, that partitions a set of data points into clusters, using a global minimization criterion of the variance of the hypocenters locations about their center of mass. The new method improves on the original k means method by taking into account the full spatial covariance tensor of each cluster in order to partition the data set into fault-like, anisotropic clusters. Given a catalog of seismic events, the output is the optimal set of plane segments that fits the spatial structure of the data. Each plane segment is fully characterized by its location, size, and orientation. The main tunable parameter is the accuracy of the earthquake locations, which fixes the resolution, i.e., the residual variance of the fit. The resolution determines the number of fault segments needed to describe the earthquake catalog: the better the resolution, the finer the structure of the reconstructed fault segments. The algorithm successfully reconstructs the fault segments of synthetic earthquake catalogs. Applied to the real catalog constituted of a subset of the aftershock sequence of the 28 June 1992 Landers earthquake in southern California, the reconstructed plane segments fully agree with faults already known on geological maps or with blind faults that appear quite obvious in longer-term catalogs. Future improvements of the method are discussed, as well as its potential use in the multiscale study of the inner structure of fault zones.

Evaluation of the phase ratio for three C18 high performance liquid chromatographic columns.

PubMed

Caiali, Edvin; David, Victor; Aboul-Enein, Hassan Y; Moldoveanu, Serban C

2016-02-26

For a chromatographic column, phase ratio Φ is defined as the ratio between the volume of the stationary phase Vst and the void volume of the column V0, and it is an important parameter characterizing the HPLC process. Although apparently simple, the evaluation of Φ presents difficulties because there is no sharp boundary between the mobile phase and the stationary phase. In addition, the boundary depends not only on the nature of the stationary phase, but also on the composition of the mobile phase. In spite of its importance, phase ratio is seldom reported for commercially available HPLC columns and the data typically provided by the vendors about the columns do not provide key information that would allow the calculation of Φ based on Vst and V0 values. A different procedure for the evaluation of Φ is based on the following formula: log k'j=a log Kow,j+log Φ, where k'j is the retention factor for a compound j that must be a hydrocarbon, Kow,j is the octanol/water partition coefficient, and a is a proportionality constant. Present study describes the experimental evaluation of Φ based on the measurement of k'j for the compounds in the homologous series between benzene and butylbenzene for three C18 columns: Gemini C18, Luna C18 both with 5 μm particles, and a Chromolith Performance RP-18. The evaluation was performed for two mobile phase systems at different proportions of methanol/water and acetonitrile/water. The octanol/water partition coefficients were obtained from the literature. The results obtained in the study provide further support for the new procedure for the evaluation of phase ratio. Copyright © 2016 Elsevier B.V. All rights reserved.

Thermal expansion and cation partitioning of MnFe2O4 (Jacobsite) from 1.6 to 1276 K studied by using neutron powder diffraction

NASA Astrophysics Data System (ADS)

Levy, Davide; Pastero, Linda; Hoser, Andreas; Viscovo, Gabriele

2015-01-01

MnFe2O4 is a low-cost and stable magnetic spinel ferrite. In this phase, the influence of the inversion degree on the magnetic properties is still not well understood. To understand this relationship, Mn-ferrite was synthesized by a chemical co-precipitation method modified in our laboratory and studied by using the Neutron Powder Diffraction from 1.6 K to 1243 K. A full refinement of both crystal and magnetic structures was performed in order to correlate the high-temperature cation partitioning, the Curie transition and the structure changes of the Mn-ferrite. In this work three main temperature intervals are detected, characterized by different Mn-ferrite behaviors: first, ranging from 1.6 K to 573 K, where MnFe2O4 is magnetic; second, from 573 K to 623 K, where MnFe2O4 becomes paramagnetic without cation partitioning; and lastly, from 673 K to 1243 K, where cation partitioning occurs.

Evapotranspiration partitioning for three agro-ecosystems with contrasting moisture conditions: a comparison of an isotope method and a two-source model calculation

NASA Astrophysics Data System (ADS)

Wei, Z.; Lee, X.; Wen, X.; Xiao, W.

2017-12-01

Quantification of the contribution of transpiration (T) to evapotranspiration (ET) is a requirement for understanding changes in carbon assimilation and water cycling in a changing environment. So far, few studies have examined seasonal variability of T/ET and compared different ET partitioning methods under natural conditions across diverse agro-ecosystems. In this study, we apply a two-source model to partition ET for three agro-ecosystems (rice, wheat and corn). The model-estimated T/ET ranges from 0 to 1, with a near continuous increase over time in the early growing season when leaf area index (LAI) is less than 2.5 and then convergence towards a stable value beyond LAI of 2.5. The seasonal change in T/ET can be described well as a function of LAI, implying that LAI is a first-order factor affecting ET partitioning. The two-source model results show that the growing-season (May - September for rice, April - June for wheat and June to September for corn) T/ET is 0.50, 0.84 and 0.64, while an isotopic approach shows that T/ET is 0.74, 0.93 and 0.81 for rice, wheat and maize, respectively. The two-source model results are supported by soil lysimeter and eddy covariance measurements made during the same time period for wheat (0.87). Uncertainty analysis suggests that further improvements to the Craig-Gordon model prediction of the evaporation isotope composition and to measurement of the isotopic composition of ET are necessary to achieve accurate flux partitioning at the ecosystem scale using water isotopes as tracers.

Using measured octanol-air partition coefficients to explain environmental partitioning of organochlorine pesticides.

PubMed

Shoeib, Mahiba; Harner, Tom

2002-05-01

Octanol-air partition coefficients (Koa) were measured directly for 19 organochlorine (OC) pesticides over the temperature range of 5 to 35 degrees C. Values of log Koa at 25 degrees C ranged over three orders of magnitude, from 7.4 for hexachlorobenzene to 10.1 for 1,1-dichloro-2,2-bis(p-chlorophenyl) ethane. Measured values were compared to values calculated as KowRT/H (where R is the ideal gas constant [8.314 J mol(-1) K(-1)], T is absolute temperature, and H is Henry's law constant) were, in general, larger. Discrepancies of up to three orders of magnitude were observed, highlighting the need for direct measurements of Koa. Plots of Koa versus inverse absolute temperature exhibited a log-linear correlation. Enthalpies of phase transition between octanol and air (deltaHoa) were determined from the temperature slopes and were in the range of 56 to 105 kJ mol(-1) K(-1). Activity coefficients in octanol (gamma(o)) were determined from Koa and reported supercooled liquid vapor pressures (pL(o)), and these were in the range of 0.3 to 12, indicating near-ideal solution behavior. Differences in Koa values for structural isomers of hexachlorocyclohexane were also explored. A Koa-based model was described for predicting the partitioning of OC pesticides to aerosols and used to calculate particulate fractions at 25 and -10 degrees C. The model also agreed well with experimental results for several OC pesticides that were equilibrated with urban aerosols in the laboratory. A log-log regression of the particle-gas partition coefficient versus Koa had a slope near unity, indicating that octanol is a good surrogate for the aerosol organic matter.

Physicochemical properties of an insensitive munitions compound, N-methyl-4-nitroaniline (MNA).

PubMed

Boddu, Veera M; Abburi, Krishnaiah; Maloney, Stephen W; Damavarapu, Reddy

2008-06-30

Accurate information on physicochemical properties of an organic contaminant is essential for predicting its environmental impact and fate. These properties also provide invaluable information for the overall understanding of environmental distribution, biotransformation, and potential treatment processes. In this study the aqueous solubility (Sw), octanol-water partition coefficient (Kow), and Henry's law constant (K(H)) were determined for an insensitive munitions (IM) compound, N-methyl-4-nitroaniline (MNA), at 298.15, 308.15, and 318.15 K. Effect of ionic strength on solubility, using electrolytes such as NaCl and CaCl2, was also studied. The data on the physicochemical parameters were correlated using the standard Van't Hoff equation. All three properties exhibited a linear relationship with reciprocal temperature. The enthalpy and entropy of phase transfer were derived from the experimental data.

Spatial and Temporal Variations in Slip Partitioning During Oblique Convergence Experiments

NASA Astrophysics Data System (ADS)

Beyer, J. L.; Cooke, M. L.; Toeneboehn, K.

2017-12-01

Physical experiments of oblique convergence in wet kaolin demonstrate the development of slip partitioning, where two faults accommodate strain via different slip vectors. In these experiments, the second fault forms after the development of the first fault. As one strain component is relieved by one fault, the local stress field then favors the development of a second fault with different slip sense. A suite of physical experiments reveals three styles of slip partitioning development controlled by the convergence angle and presence of a pre-existing fault. In experiments with low convergence angles, strike-slip faults grow prior to reverse faults (Type 1) regardless of whether the fault is precut or not. In experiments with moderate convergence angles, slip partitioning is dominantly controlled by the presence of a pre-existing fault. In all experiments, the primarily reverse fault forms first. Slip partitioning then develops with the initiation of strike-slip along the precut fault (Type 2) or growth of a secondary reverse fault where the first fault is steepest. Subsequently, the slip on the first fault transitions to primarily strike-slip (Type 3). Slip rates and rakes along the slip partitioned faults for both precut and uncut experiments vary temporally, suggesting that faults in these slip-partitioned systems are constantly adapting to the conditions produced by slip along nearby faults in the system. While physical experiments show the evolution of slip partitioning, numerical simulations of the experiments provide information about both the stress and strain fields, which can be used to compute the full work budget, providing insight into the mechanisms that drive slip partitioning. Preliminary simulations of precut experiments show that strain energy density (internal work) can be used to predict fault growth, highlighting where fault growth can reduce off-fault deformation in the physical experiments. In numerical simulations of uncut experiments with a first non-planar oblique slip fault, strain energy density is greatest where the first fault is steepest, as less convergence is accommodated along this portion of the fault. The addition of a second slip-partitioning fault to the system decreases external work indicating that these faults increase the mechanical efficiency of the system.

Switching LPV Control for High Performance Tactical Aircraft

NASA Technical Reports Server (NTRS)

Lu, Bei; Wu, Fen; Kim, SungWan

2004-01-01

This paper examines a switching Linear Parameter-Varying (LPV) control approach to determine if it is practical to use for flight control designs within a wide angle of attack region. The approach is based on multiple parameter-dependent Lyapunov functions. The full parameter space is partitioned into overlapping subspaces and a family of LPV controllers are designed, each suitable for a specific parameter subspace. The hysteresis switching logic is used to accomplish the transition among different parameter subspaces. The proposed switching LPV control scheme is applied to an F-16 aircraft model with different actuator dynamics in low and high angle of attack regions. The nonlinear simulation results show that the aircraft performs well when switching among different angle of attack regions.

Innovative Bayesian and Parsimony Phylogeny of Dung Beetles (Coleoptera, Scarabaeidae, Scarabaeinae) Enhanced by Ontology-Based Partitioning of Morphological Characters

PubMed Central

Tarasov, Sergei; Génier, François

2015-01-01

Scarabaeine dung beetles are the dominant dung feeding group of insects and are widely used as model organisms in conservation, ecology and developmental biology. Due to the conflicts among 13 recently published phylogenies dealing with the higher-level relationships of dung beetles, the phylogeny of this lineage remains largely unresolved. In this study, we conduct rigorous phylogenetic analyses of dung beetles, based on an unprecedented taxon sample (110 taxa) and detailed investigation of morphology (205 characters). We provide the description of morphology and thoroughly illustrate the used characters. Along with parsimony, traditionally used in the analysis of morphological data, we also apply the Bayesian method with a novel approach that uses anatomy ontology for matrix partitioning. This approach allows for heterogeneity in evolutionary rates among characters from different anatomical regions. Anatomy ontology generates a number of parameter-partition schemes which we compare using Bayes factor. We also test the effect of inclusion of autapomorphies in the morphological analysis, which hitherto has not been examined. Generally, schemes with more parameters were favored in the Bayesian comparison suggesting that characters located on different body regions evolve at different rates and that partitioning of the data matrix using anatomy ontology is reasonable; however, trees from the parsimony and all the Bayesian analyses were quite consistent. The hypothesized phylogeny reveals many novel clades and provides additional support for some clades recovered in previous analyses. Our results provide a solid basis for a new classification of dung beetles, in which the taxonomic limits of the tribes Dichotomiini, Deltochilini and Coprini are restricted and many new tribes must be described. Based on the consistency of the phylogeny with biogeography, we speculate that dung beetles may have originated in the Mesozoic contrary to the traditional view pointing to a Cenozoic origin. PMID:25781019

Toward a dynamic biogeochemical division of the Mediterranean Sea in a context of global climate change

NASA Astrophysics Data System (ADS)

Reygondeau, Gabriel; Olivier Irisson, Jean; Guieu, Cecile; Gasparini, Stephane; Ayata, Sakina; Koubbi, Philippe

2013-04-01

In recent decades, it has been found useful to ecoregionalise the pelagic environment assuming that within each partition environmental conditions are distinguishable and unique. Indeed, each partition of the ocean that is proposed aimed to delineate the main oceanographical and ecological patterns to provide a geographical framework of marine ecosystems for ecological studies and management purposes. The aim of the present work is to integrate and process existing data on the pelagic environment of the Mediterranean Sea in order to define biogeochemical regions. Open access databases including remote sensing observations, oceanographic campaign data and physical modeling simulations are used. These various dataset allow the multidisciplinary view required to understand the interactions between climate and Mediterranean marine ecosystems. The first step of our study has consisted in a statistical selection of a set of crucial environmental factors to propose the most parsimonious biogeographical approach that allows detecting the main oceanographic structure of the Mediterranean Sea. Second, based on the identified set of environmental parameters, both non-hierarchical and hierarchical clustering algorithms have been tested. Outputs from each methodology are then inter-compared to propose a robust map of the biotopes (unique range of environmental parameters) of the area. Each biotope was then modeled using a non parametric environmental niche method to infer a dynamic biogeochemical partition. Last, the seasonal, inter annual and long term spatial changes of each biogeochemical regions were investigated. The future of this work will be to perform a second partition to subdivide the biogeochemical regions according to biotic features of the Mediterranean Sea (ecoregions). This second level of division will thus be used as a geographical framework to identify ecosystems that have been altered by human activities (i.e. pollution, fishery, invasive species) for the European project PERSEUS (Protecting EuRopean Seas and borders through the intelligence US of surveillance) and the French program MERMEX (Marine Ecosystems Response in the Mediterranean Experiment).

Simulation of High-Latitude Hydrological Processes in the Torne-Kalix Basin: PILPS Phase 2(e). 3; Equivalent Model Representation and Sensitivity Experiments

NASA Technical Reports Server (NTRS)

Bowling, Laura C.; Lettenmaier, Dennis P.; Nijssen, Bart; Polcher, Jan; Koster, Randal D.; Lohmann, Dag; Houser, Paul R. (Technical Monitor)

2002-01-01

The Project for Intercomparison of Land Surface Parameterization Schemes (PILPS) Phase 2(e) showed that in cold regions the annual runoff production in Land Surface Schemes (LSSs) is closely related to the maximum snow accumulation, which in turn is controlled in large part by winter sublimation. To help further explain the relationship between snow cover, turbulent exchanges and runoff production, a simple equivalent model-(SEM) was devised to reproduce the seasonal and annual fluxes simulated by 13 LSSs that participated in PILPS Phase 2(e). The design of the SEM relates the annual partitioning of precipitation and energy in the LSSs to three primary parameters: snow albedo, effective aerodynamic resistance and evaporation efficiency. Isolation of each of the parameters showed that the annual runoff production was most sensitive to the aerodynamic resistance. The SEM was somewhat successful in reproducing the observed LSS response to a decrease in shortwave radiation and changes in wind speed forcings. SEM parameters derived from the reduced shortwave forcings suggested that increased winter stability suppressed turbulent heat fluxes over snow. Because winter sensible heat fluxes were largely negative, reductions in winter shortwave radiation imply an increase in annual average sensible heat.

Cluster-enriched Yang-Baxter equation from SUSY gauge theories

NASA Astrophysics Data System (ADS)

Yamazaki, Masahito

2018-04-01

We propose a new generalization of the Yang-Baxter equation, where the R-matrix depends on cluster y-variables in addition to the spectral parameters. We point out that we can construct solutions to this new equation from the recently found correspondence between Yang-Baxter equations and supersymmetric gauge theories. The S^2 partition function of a certain 2d N=(2,2) quiver gauge theory gives an R-matrix, whereas its FI parameters can be identified with the cluster y-variables.

Kinetics of trichloroethylene cometabolism and toluene biodegradation: Model application to soil batch experiments

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

El-Farhan, Y.H.; Scow, K.M.; Fan, S.

Trichloroethylene (TCE) biodegradation in soil under aerobic conditions requires the presence of another compound, such as toluene, to support growth of microbial populations and enzyme induction. The biodegradation kinetics of TCE and toluene were examined by conducting three groups of experiments in soil: toluene only, toluene combined with low TCE concentrations, and toluene with TCE concentrations similar to or higher than toluene. The biodegradation of TCE and toluene and their interrelationships were modeled using a combination of several biodegradation functions. In the model, the pollutants were described as existing in the solid, liquid, and gas phases of soil, with biodegradationmore » occurring only in the liquid phase. The distribution of the chemicals between the solid and liquid phase was described by a linear sorption isotherm, whereas liquid-vapor partitioning was described by Henry's law. Results from 12 experiments with toluene only could be described by a single set of kinetic parameters. The same set of parameters could describe toluene degradation in 10 experiments where low TCE concentrations were present. From these 10 experiments a set of parameters describing TCE cometabolism induced by toluene also was obtained. The complete set of parameters was used to describe the biodegradation of both compounds in 15 additional experiments, where significant TCE toxicity and inhibition effects were expected. Toluene parameters were similar to values reported for pure culture systems. Parameters describing the interaction of TCE with toluene and biomass were different from reported values for pure cultures, suggesting that the presence of soil may have affected the cometabolic ability of the indigenous soil microbial populations.« less

Adventures in Topological Field Theory

NASA Astrophysics Data System (ADS)

Horne, James H.

1990-01-01

This thesis consists of 5 parts. In part I, the topological Yang-Mills theory and the topological sigma model are presented in a superspace formulation. This greatly simplifies the field content of the theories, and makes the Q-invariance more obvious. The Feynman rules for the topological Yang -Mills theory are derived. We calculate the one-loop beta-functions of the topological sigma model in superspace. The lattice version of these theories is presented. The self-duality constraints of both models lead to spectrum doubling. In part II, we show that conformally invariant gravity in three dimensions is equivalent to the Yang-Mills gauge theory of the conformal group in three dimensions, with a Chern-Simons action. This means that conformal gravity is finite and exactly soluble. In part III, we derive the skein relations for the fundamental representations of SO(N), Sp(2n), Su(m| n), and OSp(m| 2n). These relations can be used recursively to calculate the expectation values of Wilson lines in three-dimensional Chern-Simons gauge theory with these gauge groups. A combination of braiding and tying of Wilson lines completely describes the skein relations. In part IV, we show that the k = 1 two dimensional gravity amplitudes at genus 3 agree precisely with the results from intersection theory on moduli space. Predictions for the genus 4 intersection numbers follow from the two dimensional gravity theory. In part V, we discuss the partition function in two dimensional gravity. For the one matrix model at genus 2, we use the partition function to derive a recursion relation. We show that the k = 1 amplitudes completely determine the partition function at arbitrary genus. We present a conjecture for the partition function for the arbitrary topological field theory coupled to topological gravity.

Comparison of Two Multifractal Analysis Methods: Generalized Structure Function and Multifractal Spectrum

NASA Astrophysics Data System (ADS)

Morato, M. Carmen; Castellanos, M. Teresa; Bird, Nigel; Tarquis, Ana M.

2016-04-01

Soil variability has often been a constant expected factor to take in account in soil studies. This variability could be considered to be composed of "functional" variations plus random fluctuations or noise. Multifractal formalism, first proposed by Mandelbrot (1982), is suitable for variables with self-similar distribution on a spatial domain. Multifractal analysis can provide insight into spatial variability of crop or soil parameters. In soil science, it has been quite popular to characterize the scaling property of a variable measured along a transect as a mass distribution of a statistical measure on a length domain of the studied transect. To do this, it divides it into a number of self similar segments and estimate the partition function and mass function. Based on this, the multifractal spectra (MFS) is calculated. However, another technique can be applied focus its attention in the variations of a measure analyzing the moments of the absolute differences at different scales, the Generalized Structure Function (GSF), and extracting the Generalized Hurst exponents. The aim of this study is to compare both techniques in a transect data. A common 1024 m transect across arable fields at Silsoe in Bedfordshire, east-central England were analyzed with these two multifractal methods. Properties studied were total porosity (Porosity), gravimetric water content (GWC) and nitrogen oxide flux (NO2 flux). The results showed in both methods that NO2 flux presents a clear multifractal character and a weak one in the GWC and Porosity cases. Several parameters were calculated from both methods and are discussed. On the other hand, using the partition function all the scale ranges were used, meanwhile in the GSF a shorter range of scales showed linear behavior in the bilog plots used to estimate the parameters. GWC exhibits a linear pattern from increments of 4 till 256 meters, Porosity showed this behavior from 4 till 64 meters. In case of NO2 flux only from 32 to 256 meters showed it. However, the relation between the mass exponent function and the GSF, found in the literature, was positively verified in the three variables.

Diffusion studies on permeable nitroxyl spin probes through bilayer lipid membranes: A low frequency ESR study

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

Meenakumari, V.; Benial, A. Milton Franklin, E-mail: miltonfranklin@yahoo.com; Utsumi, Hideo

2015-06-24

Electron spin resonance (ESR) studies were carried out for permeable 2mM {sup 14}N-labeled deutrated 3 Methoxy carbonyl-2,2,5,5-tetramethyl-pyrrolidine-1-oxyl (MC-PROXYL) in pure water and 1mM, 2mM, 3mM, 4mM concentration of 14N-labeled deutrated MC-PROXYL in 400mM concentration of liposomal solution by using a 300 MHz ESR spectrometer. The ESR parameters such as linewidth, hyperfine coupling constant, g-factor, partition parameter and permeability were reported for these samples. The line broadening was observed for the nitroxyl spin probe in the liposomal solution. The line broadening indicates that the high viscous nature of the liposomal solution. The partition parameter and permeability values indicate the maximum diffusion ofmore » nitroxyl spin probes in the bilayer lipid membranes at 2 mM concentration of nitroxyl radical. This study illustrates that ESR can be used to differentiate between the intra and extra- membrane water by loading the liposome vesicles with a lipid-permeable nitroxyl spin probe. From the ESR results, the spin probe concentration was optimized as 2mM in liposomal solution for ESR phantom studies/imaging, invivo and invitro experiments.« less

Migration of antioxidants from polylactic acid films: A parameter estimation approach and an overview of the current mass transfer models.

PubMed

Samsudin, Hayati; Auras, Rafael; Mishra, Dharmendra; Dolan, Kirk; Burgess, Gary; Rubino, Maria; Selke, Susan; Soto-Valdez, Herlinda

2018-01-01

Migration studies of chemicals from contact materials have been widely conducted due to their importance in determining the safety and shelf life of a food product in their packages. The US Food and Drug Administration (FDA) and the European Food Safety Authority (EFSA) require this safety assessment for food contact materials. So, migration experiments are theoretically designed and experimentally conducted to obtain data that can be used to assess the kinetics of chemical release. In this work, a parameter estimation approach was used to review and to determine the mass transfer partition and diffusion coefficients governing the migration process of eight antioxidants from poly(lactic acid), PLA, based films into water/ethanol solutions at temperatures between 20 and 50°C. Scaled sensitivity coefficients were calculated to assess simultaneously estimation of a number of mass transfer parameters. An optimal experimental design approach was performed to show the importance of properly designing a migration experiment. Additional parameters also provide better insights on migration of the antioxidants. For example, the partition coefficients could be better estimated using data from the early part of the experiment instead at the end. Experiments could be conducted for shorter periods of time saving time and resources. Diffusion coefficients of the eight antioxidants from PLA films were between 0.2 and 19×10 -14 m 2 /s at ~40°C. The use of parameter estimation approach provided additional and useful insights about the migration of antioxidants from PLA films. Copyright © 2017 Elsevier Ltd. All rights reserved.

Atomistic Models of General Anesthetics for Use in in Silico Biological Studies

PubMed Central

2015-01-01

While small molecules have been used to induce anesthesia in a clinical setting for well over a century, a detailed understanding of the molecular mechanism remains elusive. In this study, we utilize ab initio calculations to develop a novel set of CHARMM-compatible parameters for the ubiquitous modern anesthetics desflurane, isoflurane, sevoflurane, and propofol for use in molecular dynamics (MD) simulations. The parameters generated were rigorously tested against known experimental physicochemical properties including dipole moment, density, enthalpy of vaporization, and free energy of solvation. In all cases, the anesthetic parameters were able to reproduce experimental measurements, signifying the robustness and accuracy of the atomistic models developed. The models were then used to study the interaction of anesthetics with the membrane. Calculation of the potential of mean force for inserting the molecules into a POPC bilayer revealed a distinct energetic minimum of 4–5 kcal/mol relative to aqueous solution at the level of the glycerol backbone in the membrane. The location of this minimum within the membrane suggests that anesthetics partition to the membrane prior to binding their ion channel targets, giving context to the Meyer–Overton correlation. Moreover, MD simulations of these drugs in the membrane give rise to computed membrane structural parameters, including atomic distribution, deuterium order parameters, dipole potential, and lateral stress profile, that indicate partitioning of anesthetics into the membrane at the concentration range studied here, which does not appear to perturb the structural integrity of the lipid bilayer. These results signify that an indirect, membrane-mediated mechanism of channel modulation is unlikely. PMID:25303275

An alternative view of continuous forest inventories

Treesearch

Francis A. Roesch

2008-01-01

A generalized three-dimensional concept of continuous forest inventories applicable to all common forest sample designs is presented and discussed. The concept recognizes the forest through time as a three-dimensional population, two dimensions in land area and the third in time. The sample is selected from a finite three-dimensional partitioning of the population. The...

Partition coefficients for REE between garnets and liquids - Implications of non-Henry's Law behaviour for models of basalt origin and evolution

NASA Technical Reports Server (NTRS)

Harrison, W. J.

1981-01-01

An experimental investigation of Ce, Sm and Tm rare earth element (REE) partition coefficients between coexisting garnets (both natural and synthetic) and hydrous liquids shows that Henry's Law may not be obeyed over a range of REE concentrations of geological relevance. Systematic differences between the three REE and the two garnet compositions may be explained in terms of the differences between REE ionic radii and those of the dodecahedral site into which they substitute, substantiating the Harrison and Wood (1980) model of altervalent substitution. Model calculations demonstrate that significant variation can occur in the rare earth contents of melts produced from a garnet lherzolite, if Henry's Law partition coefficients do not apply for the garnet phase.

Accounting for the dissociating properties of organic chemicals in LCIA: an uncertainty analysis applied to micropollutants in the assessment of freshwater ecotoxicity.

PubMed

Morais, Sérgio Alberto; Delerue-Matos, Cristina; Gabarrell, Xavier

2013-03-15

In life cycle impact assessment (LCIA) models, the sorption of the ionic fraction of dissociating organic chemicals is not adequately modeled because conventional non-polar partitioning models are applied. Therefore, high uncertainties are expected when modeling the mobility, as well as the bioavailability for uptake by exposed biota and degradation, of dissociating organic chemicals. Alternative regressions that account for the ionized fraction of a molecule to estimate fate parameters were applied to the USEtox model. The most sensitive model parameters in the estimation of ecotoxicological characterization factors (CFs) of micropollutants were evaluated by Monte Carlo analysis in both the default USEtox model and the alternative approach. Negligible differences of CFs values and 95% confidence limits between the two approaches were estimated for direct emissions to the freshwater compartment; however the default USEtox model overestimates CFs and the 95% confidence limits of basic compounds up to three orders and four orders of magnitude, respectively, relatively to the alternative approach for emissions to the agricultural soil compartment. For three emission scenarios, LCIA results show that the default USEtox model overestimates freshwater ecotoxicity impacts for the emission scenarios to agricultural soil by one order of magnitude, and larger confidence limits were estimated, relatively to the alternative approach. Copyright © 2013 Elsevier B.V. All rights reserved.

Interaction of flavonoids, the naturally occurring antioxidants with different media: a UV-visible spectroscopic study.

PubMed

Naseem, Bushra; Shah, S W H; Hasan, Aurangzeb; Sakhawat Shah, S

2010-04-01

Quantitative parameters for interaction of flavonoids-the naturally occurring antioxidants, with solvents and surfactants are determined using UV-visible absorption spectroscopy. The availability of flavonoids; kaempferol, apigenin, kaempferide and rhamnetin in micelles of sodium dodecyl sulfate (SDS) is reflected in terms of partition coefficient, K(c). Thermodynamic calculations show that the process of transfer of flavonoid molecules to anionic micelles of SDS is energy efficient. A distortion in flavonoid's morphology occurs in case of kaempferol and apigenin in surfactant and water, exhibited in terms of a new band in the UV region of electronic spectra of these flavonoids. The partition coefficients of structurally related flavonoids are correlated with their antioxidant activities. Copyright 2010 Elsevier B.V. All rights reserved.

A three-compartment model of osmotic water exchange in the lung microvasculature.

PubMed

Seale, K T; Harris, T R

2000-08-01

A bolus injection of hypertonic NaCl into the pulmonary arterial circulation of an isolated perfused dog lung causes the osmotic movement of water first into, and then out of the capillary. The associated changes in blood constituent concentrations and density are referred to as the osmotic transient (OT). Measurement of the sound conduction velocity of effluent blood during an OT is a highly sensitive way to monitor water movement between the vascular and extravascular spaces. It was our objective to develop a mathematical model that adequately describes this transient change in the sound conduction velocity and evaluate its application under conditions of homogeneous and heterogeneous capillary flow distributions. The model accounts for osmotic water exchange between the capillary and two parallel extravascular compartments, and includes as parameters the osmotic conductances (sigmaK1 ,sigmaK2) of the two compartments. The osmotic conductance parameters incorporate the filtration coefficient for water and reflection coefficient for salt for the two pathways of water exchange. The partition of total extravascular lung water (EVLW) between the two extravascular compartments is a third parameter of the model. The homogeneous model parameter estimates (per gram wet lung weight +/-95% confidence limits) from the best-fit analysis of a typical curve were sigmaK1=2.15 +/-0.07, sigmaK2 = 0.03 + 0.00 [ml h(-1) (mosmol/liter)(-1) g(-1)] and V1 = 23.83+/-0.12 ml, with a coefficient of variation (CV) of 0.08. The heterogeneous parameter estimates for a capillary transit time distribution with mean transit time (MTTc) = 1.72 s, and relative dispersion (RDc) = 0.35 were KI = 2.38+/-0.05, or K2 = 0.03+/-0.00 [ml h(-1) (mosmol/liter)(-1) g(-1)], V1 = 23.91+/-0.08 ml, and CV=0.05. EVLW was 42.1 ml for both models. We conclude that the three-compartment mathematical model adequately describes a typical OT under both homogeneous and heterogeneous blood flow assumptions.

Optical Coherence Tomography Machine Learning Classifiers for Glaucoma Detection: A Preliminary Study

PubMed Central

Burgansky-Eliash, Zvia; Wollstein, Gadi; Chu, Tianjiao; Ramsey, Joseph D.; Glymour, Clark; Noecker, Robert J.; Ishikawa, Hiroshi; Schuman, Joel S.

2007-01-01

Purpose Machine-learning classifiers are trained computerized systems with the ability to detect the relationship between multiple input parameters and a diagnosis. The present study investigated whether the use of machine-learning classifiers improves optical coherence tomography (OCT) glaucoma detection. Methods Forty-seven patients with glaucoma (47 eyes) and 42 healthy subjects (42 eyes) were included in this cross-sectional study. Of the glaucoma patients, 27 had early disease (visual field mean deviation [MD] ≥ −6 dB) and 20 had advanced glaucoma (MD < −6 dB). Machine-learning classifiers were trained to discriminate between glaucomatous and healthy eyes using parameters derived from OCT output. The classifiers were trained with all 38 parameters as well as with only 8 parameters that correlated best with the visual field MD. Five classifiers were tested: linear discriminant analysis, support vector machine, recursive partitioning and regression tree, generalized linear model, and generalized additive model. For the last two classifiers, a backward feature selection was used to find the minimal number of parameters that resulted in the best and most simple prediction. The cross-validated receiver operating characteristic (ROC) curve and accuracies were calculated. Results The largest area under the ROC curve (AROC) for glaucoma detection was achieved with the support vector machine using eight parameters (0.981). The sensitivity at 80% and 95% specificity was 97.9% and 92.5%, respectively. This classifier also performed best when judged by cross-validated accuracy (0.966). The best classification between early glaucoma and advanced glaucoma was obtained with the generalized additive model using only three parameters (AROC = 0.854). Conclusions Automated machine classifiers of OCT data might be useful for enhancing the utility of this technology for detecting glaucomatous abnormality. PMID:16249492

Method for Constructing Composite Response Surfaces by Combining Neural Networks with Polynominal Interpolation or Estimation Techniques

NASA Technical Reports Server (NTRS)

Rai, Man Mohan (Inventor); Madavan, Nateri K. (Inventor)

2007-01-01

A method and system for data modeling that incorporates the advantages of both traditional response surface methodology (RSM) and neural networks is disclosed. The invention partitions the parameters into a first set of s simple parameters, where observable data are expressible as low order polynomials, and c complex parameters that reflect more complicated variation of the observed data. Variation of the data with the simple parameters is modeled using polynomials; and variation of the data with the complex parameters at each vertex is analyzed using a neural network. Variations with the simple parameters and with the complex parameters are expressed using a first sequence of shape functions and a second sequence of neural network functions. The first and second sequences are multiplicatively combined to form a composite response surface, dependent upon the parameter values, that can be used to identify an accurate mode

Purification of pectinase from mango (Mangifera indica L. cv. Chokanan) waste using an aqueous organic phase system: a potential low cost source of the enzyme.

PubMed

Amid, Mehrnoush; Abdul Manap, Mohd Yazid; Mustafa, Shuhaimi

2013-07-15

As a novel method of purification, an aqueous organic phase system (AOPS) was employed to purify pectinase from mango waste. The effect of different parameters, such as the alcohol concentration (ethanol, 1-propanol, and 2-propanol), the salt type and concentration (ammonium sulfate, potassium phosphate and sodium citrate), the feed stock crude load, the aqueous phase pH and NaCl concentration, were investigated in the recovery of pectinase from mango peel. The partition coefficient (K), selectivity (S), purification factor (PF) and yield (Y, %) were investigated in this study as important parameters for the evaluation of enzyme recovery. The desirable partition efficiency for pectinase purification was achieved in an AOPS of 19% (w/w) ethanol and 22% (w/w) potassium phosphate in the presence of 5% (w/w) NaCl at pH 7.0. Based on the system, the purification factor of pectinase was enhanced 11.7, with a high yield of 97.1%. Copyright © 2013 Elsevier B.V. All rights reserved.

Effectively parameterizing dissipative particle dynamics using COSMO-SAC: A partition coefficient study

NASA Astrophysics Data System (ADS)

Saathoff, Jonathan

2018-04-01

Dissipative Particle Dynamics (DPD) provides a tool for studying phase behavior and interfacial phenomena for complex mixtures and macromolecules. Methods to quickly and automatically parameterize DPD greatly increase its effectiveness. One such method is to map predicted activity coefficients derived from COSMO-SAC onto DPD parameter sets. However, there are serious limitations to the accuracy of this mapping, including the inability of single DPD beads to reproduce asymmetric infinite dilution activity coefficients, the loss of precision when reusing parameters for different molecular fragments, and the error due to bonding beads together. This report describes these effects in quantitative detail and provides methods to mitigate much of their deleterious effects. This includes a novel approach to remove errors caused by bonding DPD beads together. Using these methods, logarithm hexane/water partition coefficients were calculated for 61 molecules. The root mean-squared error for these calculations was determined to be 0.14—a very low value—with respect to the final mapping procedure. Cognizance of the above limitations can greatly enhance the predictive power of DPD.

3D Simulation of Multiple Simultaneous Hydraulic Fractures with Different Initial Lengths in Rock

NASA Astrophysics Data System (ADS)

Tang, X.; Rayudu, N. M.; Singh, G.

2017-12-01

Hydraulic fracturing is widely used technique for extracting shale gas. During this process, fractures with various initial lengths are induced in rock mass with hydraulic pressure. Understanding the mechanism of propagation and interaction between these induced hydraulic cracks is critical for optimizing the fracking process. In this work, numerical results are presented for investigating the effect of in-situ parameters and fluid properties on growth and interaction of multi simultaneous hydraulic fractures. A fully coupled 3D fracture simulator, TOUGH- GFEM is used for simulating the effect of different vital parameters, including in-situ stress, initial fracture length, fracture spacing, fluid viscosity and flow rate on induced hydraulic fractures growth. This TOUGH-GFEM simulator is based on 3D finite volume method (FVM) and partition of unity element method (PUM). Displacement correlation method (DCM) is used for calculating multi - mode (Mode I, II, III) stress intensity factors. Maximum principal stress criteria is used for crack propagation. Key words: hydraulic fracturing, TOUGH, partition of unity element method , displacement correlation method, 3D fracturing simulator

Parallel Processing of Big Point Clouds Using Z-Order Partitioning

NASA Astrophysics Data System (ADS)

Alis, C.; Boehm, J.; Liu, K.

2016-06-01

As laser scanning technology improves and costs are coming down, the amount of point cloud data being generated can be prohibitively difficult and expensive to process on a single machine. This data explosion is not only limited to point cloud data. Voluminous amounts of high-dimensionality and quickly accumulating data, collectively known as Big Data, such as those generated by social media, Internet of Things devices and commercial transactions, are becoming more prevalent as well. New computing paradigms and frameworks are being developed to efficiently handle the processing of Big Data, many of which utilize a compute cluster composed of several commodity grade machines to process chunks of data in parallel. A central concept in many of these frameworks is data locality. By its nature, Big Data is large enough that the entire dataset would not fit on the memory and hard drives of a single node hence replicating the entire dataset to each worker node is impractical. The data must then be partitioned across worker nodes in a manner that minimises data transfer across the network. This is a challenge for point cloud data because there exist different ways to partition data and they may require data transfer. We propose a partitioning based on Z-order which is a form of locality-sensitive hashing. The Z-order or Morton code is computed by dividing each dimension to form a grid then interleaving the binary representation of each dimension. For example, the Z-order code for the grid square with coordinates (x = 1 = 012, y = 3 = 112) is 10112 = 11. The number of points in each partition is controlled by the number of bits per dimension: the more bits, the fewer the points. The number of bits per dimension also controls the level of detail with more bits yielding finer partitioning. We present this partitioning method by implementing it on Apache Spark and investigating how different parameters affect the accuracy and running time of the k nearest neighbour algorithm for a hemispherical and a triangular wave point cloud.

A study on thick plate forming for hollow-partitioned steam turbine nozzle

NASA Astrophysics Data System (ADS)

Kwak, Bong-Seok; Kang, Byeong-Kwon; Yoon, Mahn-Jung; Jeon, Jae-Young; Kang, Beom-Soo; Ku, Tae-Wan

2017-10-01

In thermal and nuclear power plants, steam turbine system to generate electric power is composed of turbine rotor assemblies for high-pressure (HP) and low-pressure (LP) turbines, its main shaft, and turbine nozzle diaphragms, and so forth. Especially, the turbine nozzle diaphragm consists of many turbine nozzles with three-dimensional asymmetric shape and complicated surface curvatures at each turbine stage. In this study, main goal is tool design and fabrication, and its application to thick plate cold forming for replacing solid-type turbine nozzle manufactured by a series of metal forging process with hollow-partitioned one obtained from cold forming. The hollow-partitioned turbine nozzle (stator) has asymmetric curvature contours, so it is hard to adopt a series of draw-bead or blank holder. Thus, the thick plate as a thick blank experiences unstable and non-uniform contact on the tool surfaces in the die cavity. To easy this unstable positioning restraint in the thick plate forming, the shoulder angles of the forming punch and the lower die are selected as the geometric process parameter to control the blank position in the die cavity. The thick plate material is 409L stainless steel (SUS409L) with initial thickness of 5.00mm, and the dimensions are a length of about 980.00mm and a width of roughly 372.60mm. Uni-axial tensile tests for the initial blank material of SUS409L are performed to verify the mechanical properties including the anisotropic characteristics, and finite element simulations are carried out using ABAQUS Explicit/Implicit. As the obtained and summarized results, the suitable shoulder angle combinations of the lower die and the punch were verified as (30°, 90°) and (45°, 90°), and then the transverse blank direction (TD) of SUS409L thick plate was investigated to be well matched.

[Determination of six main components in compound theophylline tablet by convolution curve method after prior separation by column partition chromatography

NASA Technical Reports Server (NTRS)

Zhang, S. Y.; Wang, G. F.; Wu, Y. T.; Baldwin, K. M. (Principal Investigator)

1993-01-01

On a partition chromatographic column in which the support is Kieselguhr and the stationary phase is sulfuric acid solution (2 mol/L), three components of compound theophylline tablet were simultaneously eluted by chloroform and three other components were simultaneously eluted by ammonia-saturated chloroform. The two mixtures were determined by computer-aided convolution curve method separately. The corresponding average recovery and relative standard deviation of the six components were as follows: 101.6, 1.46% for caffeine; 99.7, 0.10% for phenacetin; 100.9, 1.31% for phenobarbitone; 100.2, 0.81% for theophylline; 99.9, 0.81% for theobromine and 100.8, 0.48% for aminopyrine.

Three phase partitioning and spectroscopic characterization of bioactive constituent from halophilic Bacillus subtilis EMB M15.

PubMed

Yadav, Neerja; Gupta, Munishwar Nath; Khare, Sunil K

2017-10-01

In the present study, a halophilic Bacillus subtilis subsp. spizizenii (NCBI GenBank accession number KX109607) was isolated from the Sambhar Salt Lake, Rajasthan India. This organism exhibited significance antibacterial and antifungal activity against Proteus vulgaris, Bacillus subtilis, Aspergillus niger, Rhizopus oligosporus and Penicillium chrysogenum respectively. The bioactive constituent responsible for it was extracted by three phase partitioning and purified by column chromatography. The purified compound was further characterized by FTIR-ATR, NMR and Mass spectrometry. The mass spectra show a molecular ion of m/z 301.14. The compound has very high antimicrobial activity showing 35mm zone of inhibition against Bacillus subtilis. Copyright © 2017 Elsevier Ltd. All rights reserved.

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.

PubMed

Toropov, Andrey A; Toropova, Alla P; Raska, Ivan; Benfenati, Emilio

2010-04-01

Three different splits into the subtraining set (n = 22), the set of calibration (n = 21), and the test set (n = 12) of 55 antineoplastic agents have been examined. By the correlation balance of SMILES-based optimal descriptors quite satisfactory models for the octanol/water partition coefficient have been obtained on all three splits. The correlation balance is the optimization of a one-variable model with a target function that provides both the maximal values of the correlation coefficient for the subtraining and calibration set and the minimum of the difference between the above-mentioned correlation coefficients. Thus, the calibration set is a preliminary test set. Copyright (c) 2009 Elsevier Masson SAS. All rights reserved.

Kinetic limitations on tracer partitioning in ganglia dominated source zones.

PubMed

Ervin, Rhiannon E; Boroumand, Ali; Abriola, Linda M; Ramsburg, C Andrew

2011-11-01

Quantification of the relationship between dense nonaqueous phase liquid (DNAPL) source strength, source longevity and spatial distribution is increasingly recognized as important for effective remedial design. Partitioning tracers are one tool that may permit interrogation of DNAPL architecture. Tracer data are commonly analyzed under the assumption of linear, equilibrium partitioning, although the appropriateness of these assumptions has not been fully explored. Here we focus on elucidating the nonlinear and nonequilibrium partitioning behavior of three selected alcohol tracers - 1-pentanol, 1-hexanol and 2-octanol in a series of batch and column experiments. Liquid-liquid equilibria for systems comprising water, TCE and the selected alcohol illustrate the nonlinear distribution of alcohol between the aqueous and organic phases. Complete quantification of these equilibria facilitates delineation of the limits of applicability of the linear partitioning assumption, and assessment of potential inaccuracies associated with measurement of partition coefficients at a single concentration. Column experiments were conducted under conditions of non-equilibrium to evaluate the kinetics of the reversible absorption of the selected tracers in a sandy medium containing a uniform entrapped saturation of TCE-DNAPL. Experimental tracer breakthrough data were used, in conjunction with mathematical models and batch measurements, to evaluate alternative hypotheses for observed deviations from linear equilibrium partitioning behavior. Analyses suggest that, although all tracers accumulate at the TCE-DNAPL/aqueous interface, surface accumulation does not influence transport at concentrations typically employed for tracer tests. Moreover, results reveal that the kinetics of the reversible absorption process are well described using existing mass transfer correlations originally developed to model aqueous boundary layer resistance for pure-component NAPL dissolution. Copyright © 2011 Elsevier B.V. All rights reserved.

[Partial stomach partitioning gastrojejunostomy in the treatment of the malignant gastric outlet obstruction].

PubMed

Abdel-lah-Fernández, Omar; Parreño-Manchado, Felipe Carlos; García-Plaza, Asunción; Álvarez-Delgado, Alberto

2015-01-01

In patients with unresectable gastric cancer and outlet obstruction syndrome, gastric partitioning gastrojejunostomy is an alternative, which could avoid the drawbacks of the standard techniques. Comparison of antroduodenal stent, conventional gastrojejunostomy and gastric partitioning gastrojejunostomy. A retrospective, cross-sectional study was conducted on patients with unresectable distal gastric cancer and gastric outlet obstruction, treated with the three different techniques over the last 12 years, comparing results based on oral tolerance and complications. An analysis was performed on the results using the Student-t test for independent variables. The 22 patients were divided in 3 groups: group I (6 cases) stent, group II (9 cases) conventional gastrojejunostomy, and group III (7 cases) gastric partitioning gastrojejunostomy, respectively. The stent allows a shorter "postoperative" stay and early onset of oral tolerance (P<0.05), however, the gastric partitioning gastrojejunostomy achieve normal diet at 15th day (P<0.05). The mortality rate was higher in the stent group (33%) compared with surgical techniques, with a morbidity of 4/6 (66.7%) in Group I, 6/9 (66.7%) Group II, and 3/7 (42%) Group III. Re-interventions: 2/6 Group I, 3/9 Group II, and 0/7 Group III. The median survival was superior in the gastric partitioning gastrojejunostomy, achieving an overall survival of 6.5 months. The gastric partitioning gastrojejunostomy for treatment of gastric outlet obstruction in unresectable advanced gastric cancer is a safe technique, allowing a more complete diet with lower morbidity and improved survival. Copyright © 2015 Academia Mexicana de Cirugía A.C. Published by Masson Doyma México S.A. All rights reserved.

Experimental determination of trace-element partitioning between pargasite and a synthetic hydrous andesitic melt

NASA Astrophysics Data System (ADS)

Brenan, J. M.; Shaw, H. F.; Ryerson, F. J.; Phinney, D. L.

1995-10-01

In order to more fully establish a basis for quantifying the role of amphibole in trace-element fractionation processes, we have measured pargasite/silicate melt partitioning of a variety of trace elements (Rb, Ba, Nb, Ta, Hf, Zr, Ce, Nd, Sm, Yb), including the first published values for U, Th and Pb. Experiments conducted at 1000°C and 1.5 GPa yielded large crystals free of compositional zoning. Partition coefficients were found to be constant at total concentrations ranging from ˜ 1 to > 100 ppm, indicating Henry's Law is oparative over this interval. Comparison of partition coefficients measured in this study with previous determinations yields good agreement for similar compositions at comparable pressure and temperature. The compatibility of U, Th and Pb in amphibole decreases in the order Pb > Th > U. Partial melting or fractional crystallization of amphibole-bearing assemblages will therefore result in the generation of excesses in 238U activity relative to 230Th, similar in magnitude to that produced by clinopyroxene. The compatibility of Pb in amphibole relative to U or Th indicates that melt generation in the presence of residual amphibole will result in the long-term enrichment in Pb relative to U or Th in the residue. This process is therefore incapable of producing the depletion in Pb relative to U or Th inferred from the Pb isotopic composition of MORB and OIB. Comparison of partition coefficients measured in this study with previous values for clinopyroxene allows some distinction to be made between expected trace-element fractionations produced during dry (cpx present) and wet (cpx + amphibole present) melting. Rb, Ba, Nb and Ta are dramatically less compatible in clinopyroxene than in amphibole, whereas Th, U, Hf and Zr have similar compatibilities in both phases. Interelement fractionations, such as DNb/DBa are also different for clinopyroxene and amphibole. Changes in certain ratios, such as Ba/Nb, Ba/Th, and Nb/Th within comagmatic suites may therefore offer a means to discern the loss of amphibole from the melting assemblage. Elastic strain theory is applied to the partitioning data after the approaches of Beattie and Blundy and Wood and is used to predict amphibole/melt partition coefficients at conditions of P, T and composition other than those employed in this study. Given values of DCa, DTi and DK from previous partitioning studies, this approach yields amphibole/melt trace-element partition coefficients that reproduce measured values from the literature to within 40-45%. This degree of reproducibility is considered reasonable given that model parameters are derived from partitioning relations involving iron- and potassium-free amphibole.

Partitioning of mercury in aqueous biphasic systems and on ABEC resins.

PubMed

Rogers, R D; Griffin, S T

1998-06-26

Poly(ethylene glycol)-based aqueous biphasic systems (PEG-ABS) can be utilized to separate and recover metal ions in environmental and hydrometallurgical applications. A concurrent study was conducted comparing the partitioning of mercury between aqueous layers in an ABS [Me-PEG-5000/(NH4)2SO4] and partitioning of mercury from aqueous solutions to aqueous biphasic extraction chromatographic (ABEC-5000) resins. In ammonium sulfate solutions, mercury partitions to the salt-rich phase in ABS, but by using halide ion extractants, mercury will partition to the PEG-rich phase after formation of a chloro, bromo or iodo complex. The efficacy of the extractant increases in the order Cl-

Schinus terebinthifolius countercurrent chromatography (Part III): Method transfer from small countercurrent chromatography column to preparative centrifugal partition chromatography ones as a part of method development.

PubMed

das Neves Costa, Fernanda; Hubert, Jane; Borie, Nicolas; Kotland, Alexis; Hewitson, Peter; Ignatova, Svetlana; Renault, Jean-Hugues

2017-03-03

Countercurrent chromatography (CCC) and centrifugal partition chromatography (CPC) are support free liquid-liquid chromatography techniques sharing the same basic principles and features. Method transfer has previously been demonstrated for both techniques but never from one to another. This study aimed to show such a feasibility using fractionation of Schinus terebinthifolius berries dichloromethane extract as a case study. Heptane - ethyl acetate - methanol -water (6:1:6:1, v/v/v/v) was used as solvent system with masticadienonic and 3β-masticadienolic acids as target compounds. The optimized separation methodology previously described in Part I and II, was scaled up from an analytical hydrodynamic CCC column (17.4mL) to preparative hydrostatic CPC instruments (250mL and 303mL) as a part of method development. Flow-rate and sample loading were further optimized on CPC. Mobile phase linear velocity is suggested as a transfer invariant parameter if the CPC column contains sufficient number of partition cells. Copyright © 2017 Elsevier B.V. All rights reserved.

Natural Scales in Geographical Patterns

NASA Astrophysics Data System (ADS)

Menezes, Telmo; Roth, Camille

2017-04-01

Human mobility is known to be distributed across several orders of magnitude of physical distances, which makes it generally difficult to endogenously find or define typical and meaningful scales. Relevant analyses, from movements to geographical partitions, seem to be relative to some ad-hoc scale, or no scale at all. Relying on geotagged data collected from photo-sharing social media, we apply community detection to movement networks constrained by increasing percentiles of the distance distribution. Using a simple parameter-free discontinuity detection algorithm, we discover clear phase transitions in the community partition space. The detection of these phases constitutes the first objective method of characterising endogenous, natural scales of human movement. Our study covers nine regions, ranging from cities to countries of various sizes and a transnational area. For all regions, the number of natural scales is remarkably low (2 or 3). Further, our results hint at scale-related behaviours rather than scale-related users. The partitions of the natural scales allow us to draw discrete multi-scale geographical boundaries, potentially capable of providing key insights in fields such as epidemiology or cultural contagion where the introduction of spatial boundaries is pivotal.

Estimation of descriptors for hydrogen-bonding compounds from chromatographic and liquid-liquid partition measurements.

PubMed

Lenca, Nicole; Atapattu, Sanka N; Poole, Colin F

2017-12-01

Retention factors obtained by gas chromatography and reversed-phase liquid chromatography on varied columns and partition constants in different liquid-liquid partition systems are used to estimate WSU descriptor values for 36 anilines and N-heterocyclic compounds, 13 amides and related compounds, and 45 phenols and alcohols. These compounds are suitable for use as calibration compounds to characterize separation systems covering the descriptor space E=0.2-3, S=0.4-2.1, A=0-1.5, B=0.1-1.5, L=2.5-10.0 and V=0.5-2.2. Hydrogen-bonding properties are discussed in terms of structure, the possibility of induction effects, intramolecular hydrogen bonding and steric factors for anilines, amides, phenols and alcohols. The relationship between these parameters and observed descriptor values are difficult to predict from structure but facilitate improving the general occupancy of the descriptor space by creating incremental changes in hydrogen-bonding properties. It is verified that the compounds included in this study can be merged with an existing database of compounds recommended for characterizing separation systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Direct purification of pectinase from mango (Mangifera Indica Cv. Chokanan) peel using a PEG/salt-based Aqueous Two Phase System.

PubMed

Mehrnoush, Amid; Sarker, Md Zaidul Islam; Mustafa, Shuhaimi; Yazid, Abdul Manap Mohd

2011-10-10

An Aqueous Two-Phase System (ATPS) was employed for the first time for the separation and purification of pectinase from mango (Mangifera Indica Cv. Chokanan) peel. The effects of different parameters such as molecular weight of the polymer (polyethylene glycol, 2,000-10,000), potassium phosphate composition (12-20%, w/w), system pH (6-9), and addition of different concentrations of neutral salts (0-8%, w/w) on partition behavior of pectinase were investigated. The partition coefficient of the enzyme was decreased by increasing the PEG molecular weight. Additionally, the phase composition showed a significant effect on purification factor and yield of the enzyme. Optimum conditions for purification of pectinase from mango peel were achieved in a 14% PEG 4000-14% potassium phosphate system using 3% (w/w) NaCl addition at pH 7.0. Based on this system, the purification factor of pectinase was increased to 13.2 with a high yield of (97.6%). Thus, this study proves that ATPS can be an inexpensive and effective method for partitioning of pectinase from mango peel.

Combinatorial approximation algorithms for MAXCUT using random walks.

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

Seshadhri, Comandur; Kale, Satyen

We give the first combinatorial approximation algorithm for MaxCut that beats the trivial 0.5 factor by a constant. The main partitioning procedure is very intuitive, natural, and easily described. It essentially performs a number of random walks and aggregates the information to provide the partition. We can control the running time to get an approximation factor-running time tradeoff. We show that for any constant b > 1.5, there is an {tilde O}(n{sup b}) algorithm that outputs a (0.5 + {delta})-approximation for MaxCut, where {delta} = {delta}(b) is some positive constant. One of the components of our algorithm is a weakmore » local graph partitioning procedure that may be of independent interest. Given a starting vertex i and a conductance parameter {phi}, unless a random walk of length {ell} = O(log n) starting from i mixes rapidly (in terms of {phi} and {ell}), we can find a cut of conductance at most {phi} close to the vertex. The work done per vertex found in the cut is sublinear in n.« less

Corneal critical barrier against the penetration of dexamethasone and lomefloxacin hydrochloride: evaluation by the activation energy for drug partition and diffusion in cornea.

PubMed

Yasueda, Shin-ichi; Higashiyama, Masayo; Yamaguchi, Masazumi; Isowaki, Akiharu; Ohtori, Akira

2007-08-01

The cornea is a solid barrier against drug permeation. We searched the critical barrier of corneal drug permeation using a hydrophobic drug, dexamethasone (DM), and a hydrophilic drug, lomefloxacin hydrochloride (LFLX). The activation energies for permeability of DM and LFLX across the intact cornea were 88.0 and 42.1 kJ/mol, respectively. Their activation energies for permeability across the cornea without epithelium decreased to 33.1 and 16.6 kJ/mol, respectively. The results show that epithelium is the critical barrier on the cornea against the permeation of a hydrophobic drug of DM as well as a hydrophilic drug of LFLX. The activation energy of partition for DM (66.8 kJ/mol) was approximately 3-fold larger than that of diffusion (21.2 kJ/mol). The results indicate that the partition for the hydrophobic drug of DM to the corneal epithelium is the primary barrier. Thermodynamic evaluation of activation energy for the drug permeation parameters is a good approach to investigate the mechanism of drug permeability.

Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.

PubMed

Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen

2017-03-22

The octanol-air partition coefficient (K OA ) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of K OA is costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for K OA . In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting K OA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log K OA values for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).

Analytical solutions for efficient interpretation of single-well push-pull tracer tests

NASA Astrophysics Data System (ADS)

Huang, Junqi; Christ, John A.; Goltz, Mark N.

2010-08-01

Single-well push-pull tracer tests have been used to characterize the extent, fate, and transport of subsurface contamination. Analytical solutions provide one alternative for interpreting test results. In this work, an exact analytical solution to two-dimensional equations describing the governing processes acting on a dissolved compound during a modified push-pull test (advection, longitudinal and transverse dispersion, first-order decay, and rate-limited sorption/partitioning in steady, divergent, and convergent flow fields) is developed. The coupling of this solution with inverse modeling to estimate aquifer parameters provides an efficient methodology for subsurface characterization. Synthetic data for single-well push-pull tests are employed to demonstrate the utility of the solution for determining (1) estimates of aquifer longitudinal and transverse dispersivities, (2) sorption distribution coefficients and rate constants, and (3) non-aqueous phase liquid (NAPL) saturations. Employment of the solution to estimate NAPL saturations based on partitioning and non-partitioning tracers is designed to overcome limitations of previous efforts by including rate-limited mass transfer. This solution provides a new tool for use by practitioners when interpreting single-well push-pull test results.

Sorption capacity of plastic debris for hydrophobic organic chemicals.

PubMed

Lee, Hwang; Shim, Won Joon; Kwon, Jung-Hwan

2014-02-01

The occurrence of microplastics (MPs) in the ocean is an emerging world-wide concern. Due to high sorption capacity of plastics for hydrophobic organic chemicals (HOCs), sorption may play an important role in the transport processes of HOCs. However, sorption capacity of various plastic materials is rarely documented except in the case of those used for environmental sampling purposes. In this study, we measured partition coefficients between MPs and seawater (KMPsw) for 8 polycyclic aromatic hydrocarbons (PAHs), 4 hexachlorocyclohexanes (HCHs) and 2 chlorinated benzenes (CBs). Three surrogate polymers - polyethylene, polypropylene, and polystyrene - were used as model plastic debris because they are the major components of microplastic debris found. Due to the limited solubility of HOCs in seawater and their long equilibration time, a third-phase partitioning method was used for the determination of KMPsw. First, partition coefficients between polydimethylsiloxane (PDMS) and seawater (KPDMSsw) were measured. For the determination of KMPsw, the distribution of HOCs between PDMS or plastics and solvent mixture (methanol:water=8:2 (v/v)) was determined after apparent equilibrium up to 12 weeks. Plastic debris was prepared in a laboratory by physical crushing; the median longest dimension was 320-440 μm. Partition coefficients between polyethylene and seawater obtained using the third-phase equilibrium method agreed well with experimental partition coefficients between low-density polyethylene and water in the literature. The values of KMPsw were generally in the order of polystyrene, polyethylene, and polypropylene for most of the chemicals tested. The ranges of log KMPsw were 2.04-7.87, 2.18-7.00, and 2.63-7.52 for polyethylene, polypropylene, and polystyrene, respectively. The partition coefficients of plastic debris can be as high as other frequently used partition coefficients, such as 1-octanol-water partition coefficients (Kow) and log KMPsw showed good linear correlations with log Kow. High sorption capacity of microplastics implies the importance of MP-associated transport of HOCs in the marine environment. © 2013 Elsevier B.V. All rights reserved.

Fasting Insulin is Better Partitioned according to Family History of Type 2 Diabetes Mellitus than Post Glucose Load Insulin of Oral Glucose Tolerance Test in Young Adults.

PubMed

Francis, Saritha; Chandran, Sindhu Padinjareveedu; Nesheera, K K; Jacob, Jose

2017-05-01

Hyperinsulinemia is contributed by insulin resistance, hepatic insulin uptake, insulin secretion and rate of insulin degradation. Family history of type 2 diabetes mellitus has been reported to cause hyperinsulinemia. Correlation of fasting insulin with post glucose load Oral Glucose Tolerance Test (OGTT) insulin in young adults and their partitioning according to family history of type 2 diabetes. In this observational cross-sectional study, clinical evaluation and biochemical assays of insulin and diabetes related parameters, and secondary clinical influences on type 2 diabetes in volunteers were done for inclusion as participants (n=90) or their exclusion. Cut off levels of quantitative biochemical variables were fixed such that they included the effects of insulin resistance, but excluded other secondary clinical influences. Distribution was analysed by Shapiro-Wilk test; equality of variances by Levene's test; Log 10 transformations for conversion of groups to Gaussian distribution and for equality of variances in the groups compared. When the groups compared had Gaussian distribution and there was equality of variance, parametric methods were used. Otherwise, non parametric methods were used. Fasting insulin was correlating significantly with 30, 60 and 120 minute OGTT insulin showing that hyperinsulinemia in the fasting state was related to hyperinsulinemia in the post glucose load states. When fasting and post glucose load OGTT insulin were partitioned into those without and with family history of type 2 diabetes, maximum difference was seen in fasting insulin (p<0.001), followed by 120 (p=0.001) and 60 (p= 0.002) minute OGTT insulin. The 30 minute insulin could not be partitioned (p=0.574). Fasting, 60 and 120 minute OGTT insulin can be partitioned according to family history of type 2 diabetes, demonstrating stratification and heterogeneity in the insulin sample. Of these, fasting insulin was better partitioned and could be used for baseline reference interval calculations.

Real-Time Measurements of Gas/Particle Partitioning of Semivolatile Organic Compounds into Different Probe Particles in a Teflon Chamber

NASA Astrophysics Data System (ADS)

Liu, X.; Day, D. A.; Ziemann, P. J.; Krechmer, J. E.; Jimenez, J. L.

2017-12-01

The partitioning of semivolatile organic compounds (SVOCs) into and out of particles plays an essential role in secondary organic aerosol (SOA) formation and evolution. Most atmospheric models treat the gas/particle partitioning as an equilibrium between bulk gas and particle phases, despite potential kinetic limitations and differences in thermodynamics as a function of SOA and pre-existing OA composition. This study directly measures the partitioning of oxidized compounds in a Teflon chamber in the presence of single component seeds of different phases and polarities, including oleic acid, squalane, dioctyl sebacate, pentaethylene glycol, dry/wet ammonium sulfate, and dry/wet sucrose. The oxidized compounds are generated by a fast OH oxidation of a series of alkanols under high nitric oxide conditions. The observed SOA mass enhancements are highest with oleic acid, and lowest with wet ammonium sulfate and sucrose. A chemical ionization mass spectrometer (CIMS) was used to measure the decay of gas-phase organic nitrates, which reflects uptake by particles and chamber walls. We observed clear changes in equilibrium timescales with varying seed concentrations and in equilibrium gas-phase concentrations across different seeds. In general, the gas evolution can be reproduced by a kinetic box model that considers partitioning and evaporation with particles and chamber walls, except for the wet sucrose system. The accommodation coefficient and saturation mass concentration of each species in the presence of each seed are derived using the model. The changes in particle size distributions and composition monitored by a scanning mobility particle sizer (SMPS) and a high-resolution time-of-flight aerosol mass spectrometer (HR-ToF-AMS) are investigated to probe the SOA formation mechanism. Based on these results, the applicability of partitioning theory to these systems and the relevant quantitative parameters, including the dependencies on seed particle composition, will be discussed.

Acid-catalyzed condensed-phase reactions of limonene and terpineol and their impacts on gas-to-particle partitioning in the formation of organic aerosols.

PubMed

Li, Yong Jie; Cheong, Gema Y L; Lau, Arthur P S; Chan, Chak K

2010-07-15

We investigated the condensed-phase reactions of biogenic VOCs with C double bond C bonds (limonene, C(10)H(16), and terpineol, C(10)H(18)O) catalyzed by sulfuric acid by both bulk solution (BS) experiments and gas-particle (GP) experiments using a flow cell reactor. Product analysis by gas chromatography-mass spectrometry (GC-MS) showed that cationic polymerization led to dimeric and trimeric product formation under conditions of relative humidity (RH) <20% (in the GP experiments) and a sulfuric acid concentration of 57.8 wt % (in the BS experiments), while hydration occurred under conditions of RH > 20% (in the GP experiments) and sulfuric acid concentrations of 46.3 wt % or lower (in the BS experiments). Apparent partitioning coefficients (K(p,rxn)) were estimated from the GP experiments by including the reaction products. Only under extremely low RH conditions (RH < 5%) did the values of K(p,rxn) ( approximately 5 x 10(-6) m(3)/microg for limonene and approximately 2 x 10(-5) m(3)/microg for terpineol) substantially exceed the physical partitioning coefficients (K(p) = 6.5 x 10(-8) m(3)/microg for limonene and =2.3 x 10(-6) m(3)/microg for terpineol) derived from the absorptive partitioning theory. At RH higher than 5%, the apparent partitioning coefficients (K(p,rxn)) of both limonene and terpineol were in the same order of magnitude as the K(p) values derived from the absorptive partitioning theory. Compared with other conditions including VOC concentration and degree of neutralization (by ammonium) of acidic particles, RH is a critical parameter that influences both the reaction mechanisms and the uptake ability (K(p,rxn) values) of these processes. The finding suggests that RH needs to be considered when taking the effects of acid-catalyzed reactions into account in estimating organic aerosol formation from C double bond C containing VOCs.

Colloidal mode of transport in the Potomac River watershed

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

Maher, I.L.; Foster, G.D.

1995-12-31

Similarly to the particulate phase the colloidal phase may play an important role in the organic contaminant transport downstream the river. The colloidal phase consisting of microparticles and micromolecules which are small enough to be mobile and large enough to attract pollutants can absorb nonpolar organic compounds similarly as do soil and sediment particles. To test the hypothesis three river water samples have been analyzed for PAH content in the dissolved, the colloidal, and the particulate phase. The first sample was collected at the Blue Ridge province of Potomac River watershed, at Point of Rocks, the second one in themore » Pidmont province, at Riverbend Park, and the third sample at Coastal Plane, at Dyke Marsh (Belle Heven marina). In the laboratory environment each water sample was prefiltered to separate the particulate phase form the dissolved and colloidal phase. One part of the prefiltered water sample was ultrafiltered to separate colloids while the second part of the water was Goulden extracted. The separated colloidal phase was liquid-liquid extracted (LLE) while filters containing the suspended solids were Soxhlet extracted. The extracts of the particulate phase, the colloidal phase, and the dissolved plus colloidal phase were analyzed for selected PAHs via GC/MS. It is planned that concentrations of selected PAHs in three phases will be used for calculations of the partition coefficients, the colloid/dissolved partition coefficient and the particle/dissolved partition coefficient. Both partition coefficients will be compared to define the significance of organic contaminant transport by aquatic colloids.« less

Three-dimensional representation of the human cochlea using micro-computed tomography data: presenting an anatomical model for further numerical calculations.

PubMed

Braun, Katharina; Böhnke, Frank; Stark, Thomas

2012-06-01

We present a complete geometric model of the human cochlea, including the segmentation and reconstruction of the fluid-filled chambers scala tympani and scala vestibuli, the lamina spiralis ossea and the vibrating structure (cochlear partition). Future fluid-structure coupled simulations require a reliable geometric model of the cochlea. The aim of this study was to present an anatomical model of the human cochlea, which can be used for further numerical calculations. Using high resolution micro-computed tomography (µCT), we obtained images of a cut human temporal bone with a spatial resolution of 5.9 µm. Images were manually segmented to obtain the three-dimensional reconstruction of the cochlea. Due to the high resolution of the µCT data, a detailed examination of the geometry of the twisted cochlear partition near the oval and the round window as well as the precise illustration of the helicotrema was possible. After reconstruction of the lamina spiralis ossea, the cochlear partition and the curved geometry of the scala vestibuli and the scala tympani were presented. The obtained data sets were exported as standard lithography (stl) files. These files represented a complete framework for future numerical simulations of mechanical (acoustic) wave propagation on the cochlear partition in the form of mathematical mechanical cochlea models. Additional quantitative information concerning heights, lengths and volumes of the scalae was found and compared with previous results.

Integrated simultaneous analysis of different biomedical data types with exact weighted bi-cluster editing.

PubMed

Sun, Peng; Guo, Jiong; Baumbach, Jan

2012-07-17

The explosion of biological data has largely influenced the focus of today’s biology research. Integrating and analysing large quantity of data to provide meaningful insights has become the main challenge to biologists and bioinformaticians. One major problem is the combined data analysis of data from different types, such as phenotypes and genotypes. This data is modelled as bi-partite graphs where nodes correspond to the different data points, mutations and diseases for instance, and weighted edges relate to associations between them. Bi-clustering is a special case of clustering designed for partitioning two different types of data simultaneously. We present a bi-clustering approach that solves the NP-hard weighted bi-cluster editing problem by transforming a given bi-partite graph into a disjoint union of bi-cliques. Here we contribute with an exact algorithm that is based on fixed-parameter tractability. We evaluated its performance on artificial graphs first. Afterwards we exemplarily applied our Java implementation to data of genome-wide association studies (GWAS) data aiming for discovering new, previously unobserved geno-to-pheno associations. We believe that our results will serve as guidelines for further wet lab investigations. Generally our software can be applied to any kind of data that can be modelled as bi-partite graphs. To our knowledge it is the fastest exact method for weighted bi-cluster editing problem.

Integrated simultaneous analysis of different biomedical data types with exact weighted bi-cluster editing.

PubMed

Sun, Peng; Guo, Jiong; Baumbach, Jan

2012-06-01

The explosion of biological data has largely influenced the focus of today's biology research. Integrating and analysing large quantity of data to provide meaningful insights has become the main challenge to biologists and bioinformaticians. One major problem is the combined data analysis of data from different types, such as phenotypes and genotypes. This data is modelled as bi-partite graphs where nodes correspond to the different data points, mutations and diseases for instance, and weighted edges relate to associations between them. Bi-clustering is a special case of clustering designed for partitioning two different types of data simultaneously. We present a bi-clustering approach that solves the NP-hard weighted bi-cluster editing problem by transforming a given bi-partite graph into a disjoint union of bi-cliques. Here we contribute with an exact algorithm that is based on fixed-parameter tractability. We evaluated its performance on artificial graphs first. Afterwards we exemplarily applied our Java implementation to data of genome-wide association studies (GWAS) data aiming for discovering new, previously unobserved geno-to-pheno associations. We believe that our results will serve as guidelines for further wet lab investigations. Generally our software can be applied to any kind of data that can be modelled as bi-partite graphs. To our knowledge it is the fastest exact method for weighted bi-cluster editing problem.

Seasonal variations drive short-term dynamics and partitioning of recently assimilated carbon in the foliage of adult beech and pine.

PubMed

Desalme, Dorine; Priault, Pierrick; Gérant, Dominique; Dannoura, Masako; Maillard, Pascale; Plain, Caroline; Epron, Daniel

2017-01-01

13 CO 2 pulse-labelling experiments were performed in situ on adult beeches (Fagus sylvatica) and pines (Pinus pinaster) at different phenological stages to study seasonal and interspecific short-term dynamics and partitioning of recently assimilated carbon (C) in leaves. Polar fraction (PF, including soluble sugars, amino acids and organic acids) and starch were purified from foliage sampled during a 10-d chase period. C contents, isotopic compositions and 13 C dynamics parameters were determined in bulk foliage, PF and starch. Decrease in 13 C amount in bulk foliage followed a two-pool exponential model highlighting 13 C partitioning between 'mobile' and 'stable' pools, the relative proportion of the latter being maximal in beech leaves in May. Early in the growing season, new foliage acted as a strong C sink in both species, but although young leaves and needles were already photosynthesizing, the latter were still supplied with previous-year needle photosynthates 2 months after budburst. Mean 13 C residence times (MRT) were minimal in summer, indicating fast photosynthate export to supply perennial organ growth in both species. In late summer, MRT differed between senescing beech leaves and overwintering pine needles. Seasonal variations of 13 C partitioning and dynamics in field-grown tree foliage are closely linked to phenological differences between deciduous and evergreen trees. © 2016 The Authors. New Phytologist © 2016 New Phytologist Trust.

Biodegradation testing of chemicals with high Henry's constants - Separating mass and effective concentration reveals higher rate constants.

PubMed

Birch, Heidi; Andersen, Henrik R; Comber, Mike; Mayer, Philipp

2017-05-01

During simulation-type biodegradation tests, volatile chemicals will continuously partition between water phase and headspace. This study addressed how (1) this partitioning affects test results and (2) can be accounted for by combining equilibrium partition and dynamic biodegradation models. An aqueous mixture of 9 (semi)volatile chemicals was first generated using passive dosing and then diluted with environmental surface water producing concentrations in the ng/L to μg/L range. After incubation for 2 h to 4 weeks, automated Headspace Solid Phase Microextraction (HS-SPME) was applied directly on the test systems to measure substrate depletion by biodegradation relatively to abiotic controls. HS-SPME was also applied to determine air to water partitioning ratios. Biodegradation rate constants relating to the chemical in the water phase, k water , were generally a factor 1 to 11 times higher than biodegradation rate constants relating to the total mass of chemical in the test system, k system , with one exceptional factor of 72 times for a long chain alkane. True water phase degradation rate constants were found (i) more appropriate for risk assessment than test system rate constants, (ii) to facilitate extrapolation to other air-water systems and (iii) to be better defined input parameters for aquatic exposure and fate models. Copyright © 2017 Elsevier Ltd. All rights reserved.

Salinity impacts on water solubility and n-octanol/water partition coefficients of selected pesticides and oil constituents.

PubMed

Saranjampour, Parichehr; Vebrosky, Emily N; Armbrust, Kevin L

2017-09-01

Salinity has been reported to influence the water solubility of organic chemicals entering marine ecosystems. However, limited data are available on salinity impacts for chemicals potentially entering seawater. Impacts on water solubility would correspondingly impact chemical sorption as well as overall bioavailability and exposure estimates used in the regulatory assessment. The pesticides atrazine, fipronil, bifenthrin, and cypermethrin, as well as the crude oil constituent dibenzothiophene together with 3 of its alkyl derivatives, all have different polarities and were selected as model compounds to demonstrate the impact of salinity on their solubility and partitioning behavior. The n-octanol/water partition coefficient (K OW ) was measured in both distilled-deionized water and artificial seawater (3.2%). All compounds had diminished solubility and increased K OW values in artificial seawater compared with distilled-deionized water. A linear correlation curve estimated salinity may increase the log K OW value by 2.6%/1 log unit increase in distilled water (R 2  = 0.97). Salinity appears to generally decrease the water solubility and increase the partitioning potential. Environmental fate estimates based on these parameters indicate elevated chemical sorption to sediment, overall bioavailability, and toxicity in artificial seawater. These dramatic differences suggest that salinity should be taken into account when exposure estimates are made for marine organisms. Environ Toxicol Chem 2017;36:2274-2280. © 2017 SETAC. © 2017 SETAC.

Effects of polar and nonpolar groups on the solubility of organic compounds in soil organic matter

USGS Publications Warehouse

Chiou, C.T.; Kile, D.E.

1994-01-01

Vapor sorption capacities on a high-organic-content peat, a model for soil organic matter (SOM), were determined at room temperature for the following liquids: n-hexane, 1,4-dioxane, nitroethane, acetone, acetonitrile, 1-propanol, ethanol, and methanol. The linear organic vapor sorption is in keeping with the dominance of vapor partition in peat SOM. These data and similar results of carbon tetrachloride (CT), trichloroethylene (TCE), benzene, ethylene glycol monoethyl ether (EGME), and water on the same peat from earlier studies are used to evaluate the effect of polarity on the vapor partition in SOM. The extrapolated liquid solubility from the vapor isotherm increases sharply from 3-6 wt % for low-polarity liquids (hexane, CT, and benzene) to 62 wt % for polar methanol and correlates positively with the liquid's component solubility parameters for polar interaction (??P) and hydrogen bonding (??h). The same polarity effect may be expected to influence the relative solubilities of a variety of contaminants in SOM and, therefore, the relative deviations between the SOM-water partition coefficients (Kom) and corresponding octanol-water partition coefficients (Kow) for different classes of compounds. The large solubility disparity in SOM between polar and nonpolar solutes suggests that the accurate prediction of Kom from Kow or Sw (solute water solubility) would be limited to compounds of similar polarity.

Simulating the SOA formation of isoprene from partitioning and aerosol phase reactions in the presence of inorganics

NASA Astrophysics Data System (ADS)

Beardsley, Ross L.; Jang, Myoseon

2016-05-01

The secondary organic aerosol (SOA) produced by the photooxidation of isoprene with and without inorganic seed is simulated using the Unified Partitioning Aerosol Phase Reaction (UNIPAR) model. Recent work has found the SOA formation of isoprene to be sensitive to both aerosol acidity ([H+], mol L-1) and aerosol liquid water content (LWC) with the presence of either leading to significant aerosol phase organic mass generation and large growth in SOA yields (YSOA). Classical partitioning models alone are insufficient to predict isoprene SOA formation due to the high volatility of photooxidation products and sensitivity of their mass yields to variations in inorganic aerosol composition. UNIPAR utilizes the chemical structures provided by a near-explicit chemical mechanism to estimate the thermodynamic properties of the gas phase products, which are lumped based on their calculated vapor pressure (eight groups) and aerosol phase reactivity (six groups). UNIPAR then determines the SOA formation of each lumping group from both partitioning and aerosol phase reactions (oligomerization, acid-catalyzed reactions and organosulfate formation) assuming a single homogeneously mixed organic-inorganic phase as a function of inorganic composition and VOC / NOx (VOC - volatile organic compound). The model is validated using isoprene photooxidation experiments performed in the dual, outdoor University of Florida Atmospheric PHotochemical Outdoor Reactor (UF APHOR) chambers. UNIPAR is able to predict the experimental SOA formation of isoprene without seed, with H2SO4 seed gradually titrated by ammonia, and with the acidic seed generated by SO2 oxidation. Oligomeric mass is predicted to account for more than 65 % of the total organic mass formed in all cases and over 85 % in the presence of strongly acidic seed. The model is run to determine the sensitivity of YSOA to [H+], LWC and VOC / NOx, and it is determined that the SOA formation of isoprene is most strongly related to [H+] but is dynamically related to all three parameters. For VOC / NOx > 10, with increasing NOx both experimental and simulated YSOA increase and are found to be more sensitive to [H+] and LWC. For atmospherically relevant conditions, YSOA is found to be more than 150 % higher in partially titrated acidic seeds (NH4HSO4) than in effloresced inorganics or in isoprene only.

Analogue modelling of inclined, brittle-ductile transpression: Testing analytical models through natural shear zones (external Betics)

NASA Astrophysics Data System (ADS)

Barcos, L.; Díaz-Azpiroz, M.; Balanyá, J. C.; Expósito, I.; Jiménez-Bonilla, A.; Faccenna, C.

2016-07-01

The combination of analytical and analogue models gives new opportunities to better understand the kinematic parameters controlling the evolution of transpression zones. In this work, we carried out a set of analogue models using the kinematic parameters of transpressional deformation obtained by applying a general triclinic transpression analytical model to a tabular-shaped shear zone in the external Betic Chain (Torcal de Antequera massif). According to the results of the analytical model, we used two oblique convergence angles to reproduce the main structural and kinematic features of structural domains observed within the Torcal de Antequera massif (α = 15° for the outer domains and α = 30° for the inner domain). Two parallel inclined backstops (one fixed and the other mobile) reproduce the geometry of the shear zone walls of the natural case. Additionally, we applied digital particle image velocimetry (PIV) method to calculate the velocity field of the incremental deformation. Our results suggest that the spatial distribution of the main structures observed in the Torcal de Antequera massif reflects different modes of strain partitioning and strain localization between two domain types, which are related to the variation in the oblique convergence angle and the presence of steep planar velocity - and rheological - discontinuities (the shear zone walls in the natural case). In the 15° model, strain partitioning is simple and strain localization is high: a single narrow shear zone is developed close and parallel to the fixed backstop, bounded by strike-slip faults and internally deformed by R and P shears. In the 30° model, strain partitioning is strong, generating regularly spaced oblique-to-the backstops thrusts and strike-slip faults. At final stages of the 30° experiment, deformation affects the entire model box. Our results show that the application of analytical modelling to natural transpressive zones related to upper crustal deformation facilitates to constrain the geometrical parameters of analogue models.

Partition characteristics of polycyclic aromatic hydrocarbons on soils and sediments

USGS Publications Warehouse

Chiou, C.T.; Mcgroddy, S.E.; Kile, D.E.

1998-01-01

The partition behavior was determined for three polycyclic aromatic hydrocarbons (PAHs), i.e., naphthalene, phenanthrene, and pyrene, from water to a range of soil and sediment samples. The measured partition coefficients of the individual PAHs between soil/sediment organic matter (SOM) and water (i.e., K(oc) values) are relatively invariant either for the 'clean' (uncontaminated) soils or for the clean sediments; however, the mean K(oc) values on the sediments are about twice the values on the soils. This disparity is similar to the earlier observation for other nonpolar solutes and reflects the compositional differences between soil and sediment organic matters. No significant differences in K(oc) are observed between a clean coastal marine sediment and freshwater sediments. The coastal sediments that are significantly impacted by organic contaminants exhibit higher K(oc) values. At given K(ow) values (octanol-water), the PAHs exhibit much higher K(oc) values than other relatively nonpolar solutes (e.g., chlorinated hydrocarbons). This effect is shown to result from the enhanced partition of PAHs to SOM rather than from lower K(ow) values of PAHs at given supercooled liquid solute solubilities in water. The enhanced partition of PAHs over other nonpolar solutes in SOM provides an account of the markedly different correlations between log K(oc) and log K(ow) for PAHs and for other nonpolar solutes. The improved partition of PAHs in SOM stems apparently from the enhanced compatibility of their cohesive energy densities with those of the aromatic components in SOM. The approximate aromatic fraction in soil/sediment organic matter has been assessed by solid-state 13C-NMR spectroscopy.The partition behavior was determined for three polycyclic aromatic hydrocarbons (PAHs), i.e., naphthalene, phenanthrene, and pyrene, from water to a range of soil and sediment samples. The measured partition coefficients of the individual PAHs between soil/sediment organic matter (SOM) and water (i.e., Koc values) are relatively invariant either for the `clean' (uncontaminated) soils or for the clean sediments; however, the mean Koc values on the sediments are about twice the values on the soils. This disparity is similar to the earlier observation for other nonpolar solutes and reflects the compositional differences between soil and sediment organic matters. No significant differences in Koc are observed between a clean coastal marine sediment and freshwater sediments. The coastal sediments that are significantly impacted by organic contaminants exhibit higher Koc values. At given Kow values (octanol-water), the PAHs exhibit much higher Koc values than other relatively nonpolar solutes (e.g., chlorinated hydrocarbons). This effect is shown to result from the enhanced partition of PAHs to SOM rather than from lower Kow values of PAHs at given supercooled liquid solute solubilities in water. The enhanced partition of PAHs over other nonpolar solutes in SOM provides an account of the markedly different correlations between log Koc and log Kow for PAHs and for other nonpolar solutes. The improved partition of PAHs in SOM stems apparently from the enhanced compatibility of their cohesive energy densities with those of the aromatic components in SOM. The approximate aromatic fraction in soil/sediment organic matter has been assessed by solid-state 13C-NMR spectroscopy.

Evaluation of moving-coil loudspeaker and passive radiator parameters using normal-incidence sound transmission measurements: theoretical developments.

PubMed

Leishman, Timothy W; Anderson, Brian E

2013-07-01

The parameters of moving-coil loudspeaker drivers are typically determined using direct electrical excitation and measurement. However, as electro-mechano-acoustical devices, their parameters should also follow from suitable mechanical or acoustical evaluations. This paper presents the theory of an acoustical method of excitation and measurement using normal-incidence sound transmission through a baffled driver as a plane-wave tube partition. Analogous circuits enable key parameters to be extracted from measurement results in terms of open and closed-circuit driver conditions. Associated tools are presented that facilitate adjacent field decompositions and derivations of sound transmission coefficients (in terms of driver parameters) directly from the circuits. The paper also clarifies the impact of nonanechoic receiving tube terminations and the specific benefits of downstream field decompositions.

Characterization of exchange rate regimes based on scaling and correlation properties of volatility for ASEAN-5 countries

NASA Astrophysics Data System (ADS)

Muniandy, Sithi V.; Uning, Rosemary

2006-11-01

Foreign currency exchange rate policies of ASEAN member countries have undergone tremendous changes following the 1997 Asian financial crisis. In this paper, we study the fractal and long-memory characteristics in the volatility of five ASEAN founding members’ exchange rates with respect to US dollar. The impact of exchange rate policies implemented by the ASEAN-5 countries on the currency fluctuations during pre-, mid- and post-crisis are briefly discussed. The time series considered are daily price returns, absolute returns and aggregated absolute returns, each partitioned into three segments based on the crisis regimes. These time series are then modeled using fractional Gaussian noise, fractionally integrated ARFIMA (0,d,0) and generalized Cauchy process. The first two stationary models provide the description of long-range dependence through Hurst and fractional differencing parameter, respectively. Meanwhile, the generalized Cauchy process offers independent estimation of fractal dimension and long memory exponent. In comparison, among the three models we found that the generalized Cauchy process showed greater sensitivity to transition of exchange rate regimes that were implemented by ASEAN-5 countries.

Derivation of regularized Grad's moment system from kinetic equations: modes, ghosts and non-Markov fluxes

NASA Astrophysics Data System (ADS)

Karlin, Ilya

2018-04-01

Derivation of the dynamic correction to Grad's moment system from kinetic equations (regularized Grad's 13 moment system, or R13) is revisited. The R13 distribution function is found as a superposition of eight modes. Three primary modes, known from the previous derivation (Karlin et al. 1998 Phys. Rev. E 57, 1668-1672. (doi:10.1103/PhysRevE.57.1668)), are extended into the nonlinear parameter domain. Three essentially nonlinear modes are identified, and two ghost modes which do not contribute to the R13 fluxes are revealed. The eight-mode structure of the R13 distribution function implies partition of R13 fluxes into two types of contributions: dissipative fluxes (both linear and nonlinear) and nonlinear streamline convective fluxes. Physical interpretation of the latter non-dissipative and non-local in time effect is discussed. A non-perturbative R13-type solution is demonstrated for a simple Lorentz scattering kinetic model. The results of this study clarify the intrinsic structure of the R13 system. This article is part of the theme issue `Hilbert's sixth problem'.

Effect of organic ligands on Mg partitioning and Mg isotope fractionation during low-temperature precipitation of calcite in the absence of growth rate effects

NASA Astrophysics Data System (ADS)

Mavromatis, Vasileios; Immenhauser, Adrian; Buhl, Dieter; Purgstaller, Bettina; Baldermann, Andre; Dietzel, Martin

2017-06-01

Calcite growth rate has been previously shown to be the dominating parameter controlling both Mg partitioning and Mg isotope fractionation during calcite growth. In natural calcite precipitation environments - characterized by abundant organic material - the presence of dissolved organic molecules may affect these two parameters. In order to assess the role of organic molecules, steady state calcite growth experiments have been performed at 25 °C, 1 bar pCO2 and constant, within analytical uncertainty growth rate (rp = 10-7.4 mol m-2 s-1) in the presence of aqueous Mg and six organic ligands in the concentration range from 0.01 to 10 mM. The organic ligands used in this study are: (i) acetic acid, (ii) citric acid, (iii) glutamic acid, (iv) salycilic acid, (v) glycine, and (vi) ethylenediaminetetraacetic acid (EDTA). These contain one or more carboxyl- and amino-groups that are commonly present in natural organic substances found in lacustrine, fluvial, soil, cave, as well as in marine and earliest diagenetic porewater environments. Results shown here indicate that the presence of these carboxyl- and amino-groups promotes an increase in the partition coefficient of Mg in calcite (DMg = (Mg/Ca)calcite/(Mg/Ca)fluid) that can be attributed to their adsorption onto the calcite surfaces and the subsequent reduction of the active sites of growth. This increase of DMg values as a function of the supersaturation degree of calcite in the fluid phase can be described by the linear equation:

Applying a general triclinic transpression model to highly partitioned brittle-ductile shear zones: A case study from the Torcal de Antequera massif, external Betics, southern Spain

NASA Astrophysics Data System (ADS)

Díaz-Azpiroz, M.; Barcos, L.; Balanyá, J. C.; Fernández, C.; Expósito, I.; Czeck, D. M.

2014-11-01

Oblique convergence and subsequent transpression kinematics can be considered as the general situation in most convergent and strike-slip tectonic boundaries. To better understand such settings, progressively more complex kinematic models have been proposed, which need to be tested against natural shear zones using standardized procedures that minimise subjectivism. In this work, a protocol to test a general triclinic transpression model is applied to the Torcal de Antequera massif (TAM), an essentially brittle shear zone. Our results, given as kinematic parameters of the transpressive flow (transpression obliquity, ϕ; extrusion obliquity, υ; and kinematic vorticity number, Wk), suggest that the bulk triclinic transpressive flow imposed on the TAM was partitioned into two different flow fields, following a general partitioning type. As such, one flow field produced narrow structural domains located at the limits of the TAM, where mainly dextral strike-slip simple-shear-dominated transpression took place (Outer domains, ODs). In contrast, the remaining part of the bulk flow produced pure-shear-dominated dextral triclinic transpression at the inner part of the TAM (Inner domain, ID). A graphical method relating internal (ϕ, Wk) to far-field (dip of the shear zone boundary, δ; angle of oblique convergence, α) transpression parameters is proposed to obtain the theoretical horizontal velocity vector (V→), which in the case of the TAM, ranges between 099 and 118. These results support the applicability of kinematic models of triclinic transpression to brittle-ductile shear zones and the potential utility of the proposed protocol.

Involvement of abscisic acid in correlative control of flower abscission in soybean

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

Yarrow, G.L.

1985-01-01

Studies were carried out in three parts: (1) analysis of endogenous abscisic acid (ABA) in abscising and non-abscising flowers, (2) partitioning of radio-labelled ABA and photoassimilates within the soybean raceme, and (3) shading experiments, wherein endogenous levels, metabolism and partitioning of ABA were determined. Endogenous concentrations of ABA failed to show any consistent relationship to abscission of soybean flowers. Partitioning of radiolabelled ABA and photoassimilates displayed consistently higher sink strengths (% DPM) for both /sup 3/H-ABA and /sup 14/C-photoassimilates for non-abscising flowers than for abscising flowers within control racemes. Shading flowers with aluminum foil, 48 hrs prior to sampling, resultedmore » in lowered endogenous ABA concentrations at 12, 17 and 22 days after anthesis (DAA), but not at 0 or 4 DAA. No differences were found in the catabolism of /sup 3/H-ABA between shaded (abscising) and non-shaded (non-abscising) flowers. Reduced partitioning of ABA and photoassimilates to shaded flowers resulted when shades were applied at 0, 4, 12, and 17 DAA, but not at 22 DAA.« less

Visualising crystal packing interactions in solid-state NMR: Concepts and applications

NASA Astrophysics Data System (ADS)

Zilka, Miri; Sturniolo, Simone; Brown, Steven P.; Yates, Jonathan R.

2017-10-01

In this article, we introduce and apply a methodology, based on density functional theory and the gauge-including projector augmented wave approach, to explore the effects of packing interactions on solid-state nuclear magnetic resonance (NMR) parameters. A visual map derived from a so-termed "magnetic shielding contribution field" can be made of the contributions to the magnetic shielding of a specific site—partitioning the chemical shift to specific interactions. The relation to the established approaches of examining the molecule to crystal change in the chemical shift and the nuclear independent chemical shift is established. The results are applied to a large sample of 71 molecular crystals and three further specific examples from supermolecular chemistry and pharmaceuticals. This approach extends the NMR crystallography toolkit and provides insight into the development of both cluster based approaches to the predictions of chemical shifts and for empirical predictions of chemical shifts in solids.

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

DOE PAGES

Davidovits, Seth; Fisch, Nathaniel J.

2017-12-21

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Hidden correlations entailed by q-non additivity render the q-monoatomic gas highly non trivial

NASA Astrophysics Data System (ADS)

Plastino, A.; Rocca, M. C.

2018-01-01

It ts known that Tsallis' q-non-additivity entails hidden correlations. It has also been shown that even for a monoatomic gas, both the q-partition function Z and the mean energy 〈 U 〉 diverge and, in particular, exhibit poles for certain values of the Tsallis non additivity parameter q. This happens because Z and 〈 U 〉 both depend on a Γ-function. This Γ, in turn, depends upon the spatial dimension ν. We encounter three different regimes according to the argument A of the Γ-function. (1) A > 0, (2) A < 0 and Γ > 0 outside the poles. (3) A displays poles and the physics is obtained via dimensional regularization. In cases (2) and (3) one discovers gravitational effects and quartets of particles. Moreover, bound states and gravitational effects emerge as a consequence of the hidden q-correlations.

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

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

Davidovits, Seth; Fisch, Nathaniel J.

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Formation of ion-pairs in aqueous solutions of diclofenac salts.

PubMed

Fini, A; Fazio, G; Gonzalez-Rodriguez, M; Cavallari, C; Passerini, N; Rodriguez, L

1999-10-05

In this work we studied the ability of the diclofenac anion to form ion-pairs in aqueous solution in the presence of organic and inorganic cations: ion-pairs have a polarity and hydrophobicity more suitable to the partition than each ion considered separately and can be extracted by a lipid phase. The cations considered were those of the organic bases diethylamine, diethanolamine, pyrrolidine, N-(2-hydroxyethyl) pyrrolidine and N-(2-hydroxyethyl) piperidine; the inorganic cations studied were Li(+), Na(+), K(+), Rb(+), Cs(+). Related to each cation we determined the equilibrium constant (K(XD)) for the ion-pair formation with the diclofenac anion in aqueous solution and the water/n-octanol partition coefficient (P(XD)) for each type of ion-pair formed. Among the alkali metal cations, only Li(+) shows some interaction with the diclofenac anion, in agreement with its physiological behaviour of increasing clearance during the administration of diclofenac. The influence of the ionic radius and desolvation enthalpy of the alkali metal cations on the ion-pair formation and partition was briefly discussed. Organic cations promote the formation of ion-pairs with the diclofenac anion better than the inorganic ones, and improve the partition of the ion-pair according to their hydrophobicity. The values of the equilibrium parameters for the formation and partition of ion-pairs are not high enough to allow the direct detection of their presence in the aqueous solution. Their formation can be appreciated in the presence of a lipid phase that continuously extracts the ion-pair. Extraction constants (E(XD)=P(XD) times K(XD)) increase passing from inorga to organic cations. This study could help to clarify the mechanism of the percutaneous absorption of diclofenac in the form of a salt, a route where the formation of ion-pairs appears to play an important role.

Separation of soil respiration: a site-specific comparison of partition methods

NASA Astrophysics Data System (ADS)

Comeau, Louis-Pierre; Lai, Derrick Y. F.; Jinglan Cui, Jane; Farmer, Jenny

2018-06-01

Without accurate data on soil heterotrophic respiration (Rh), assessments of soil carbon (C) sequestration rate and C balance are challenging to produce. Accordingly, it is essential to determine the contribution of the different sources of the total soil CO2 efflux (Rs) in different ecosystems, but to date, there are still many uncertainties and unknowns regarding the soil respiration partitioning procedures currently available. This study compared the suitability and relative accuracy of five different Rs partitioning methods in a subtropical forest: (1) regression between root biomass and CO2 efflux, (2) lab incubations with minimally disturbed soil microcosm cores, (3) root exclusion bags with hand-sorted roots, (4) root exclusion bags with intact soil blocks and (5) soil δ13C-CO2 natural abundance. The relationship between Rh and soil moisture and temperature was also investigated. A qualitative evaluation table of the partition methods with five performance parameters was produced. The Rs was measured weekly from 3 February to 19 April 2017 and found to average 6.1 ± 0.3 Mg C ha-1 yr-1. During this period, the Rh measured with the in situ mesh bags with intact soil blocks and hand-sorted roots was estimated to contribute 49 ± 7 and 79 ± 3 % of Rs, respectively. The Rh percentages estimated with the root biomass regression, microcosm incubation and δ13C-CO2 natural abundance were 54 ± 41, 8-17 and 61 ± 39 %, respectively. Overall, no systematically superior or inferior Rs partition method was found. The paper discusses the strengths and weaknesses of each technique with the conclusion that combining two or more methods optimizes Rh assessment reliability.

Fundamental mass transfer modeling of emission of volatile organic compounds from building materials

NASA Astrophysics Data System (ADS)

Bodalal, Awad Saad

In this study, a mass transfer theory based model is presented for characterizing the VOC emissions from building materials. A 3-D diffusion model is developed to describe the emissions of volatile organic compounds (VOCs) from individual sources. Then the formulation is extended to include the emissions from composite sources (system comprising an assemblage of individual sources). The key parameters for the model (The diffusion coefficient of the VOC in the source material D, and the equilibrium partition coefficient k e) were determined independently (model parameters are determined without the use of chamber emission data). This procedure eliminated to a large extent the need for emission testing using environmental chambers, which is costly, time consuming, and may be subject to confounding sink effects. An experimental method is developed and implemented to measure directly the internal diffusion (D) and partition coefficients ( ke). The use of the method is illustrated for three types of VOC's: (i) Aliphatic Hydrocarbons, (ii) Aromatic Hydrocarbons and ( iii) Aldehydes, through typical dry building materials (carpet, plywood, particleboard, vinyl floor tile, gypsum board, sub-floor tile and OSB). Then correlations for predicting D and ke based solely on commonly available properties such as molecular weight and vapour pressure were proposed for each product and type of VOC. These correlations can be used to estimate the D and ke when direct measurement data are not available, and thus facilitate the prediction of VOC emissions from the building materials using mass transfer theory. The VOC emissions from a sub-floor material (made of the recycled automobile tires), and a particleboard are measured and predicted. Finally, a mathematical model to predict the diffusion coefficient through complex sources (floor adhesive) as a function of time was developed. Then this model (for diffusion coefficient in complex sources) was used to predict the emission rate from material system (namely, substrate//glue//vinyl tile).

Båth's law and its relation to the tectonic environment: A case study for earthquakes in Mexico

NASA Astrophysics Data System (ADS)

Rodríguez-Pérez, Q.; Zúñiga, F. R.

2016-09-01

We studied 66 mainshocks and their largest aftershocks in the Mexican subduction zone and in the Gulf of California with magnitudes in the range of 5.2 < Mw < 8.0 from 1932 to 2015. Three different types of earthquakes were analyzed: shallow thrust interplate, intermediate-depth inslab and transform strike-slip earthquakes (26, 19 and 21 events, respectively). We focus on observational aspects of the Båth's law. By studying the magnitude difference, energy ratios and energy partitioning of the mainshock-largest aftershock sequences, we analyze the physics of the mainshock-largest aftershock relationship (Båth's law). The partitioning of energy during a mainshock-aftershock sequence shows that about 96-97% of the energy dissipated in a sequence is associated with the mainshock and the rest is due to aftershocks. Our results for radiated seismic energy and energy-to-moment ratio are partially in agreement with worldwide studies supporting the observation of mechanism dependence of radiated seismic energy. The statistical tests indicate that the only significant difference is for shallow thrust and strike-slip events for these parameters. The statistical comparison of stress drop of shallow thrust versus that of inslab events shows a strongly significant difference with a confidence better than 99%. The comparison of stress drop of shallow thrust events with that of strike-slip events, also indicates a strongly significant difference. We see no dependence of stress drop with magnitude, which is strong evidence of earthquake self-similarity. We do not observe a systematic depth dependence of stress drop. The results also reveal differences in the earthquake rupture among the events. The magnitude difference between the mainshock and the largest aftershock for inslab events is larger than interplate and strike-slip events suggesting focal mechanism dependence of Båth's law. For the case of this parameter, only that for inslab and strike-slip events present a significant difference with 95% confidence.

Modulation of the partition coefficient between octanol and buffer at pH 7.4 and pKa to achieve the optimum balance of blood clearance and volume of distribution for a series of tetrahydropyran histamine type 3 receptor antagonists.

PubMed

Hay, Tanya; Jones, Rhys; Beaumont, Kevin; Kemp, Mark

2009-09-01

The relationship between rat pharmacokinetics and physicochemical parameters [the partition coefficient between octanol and buffer at pH 7.4 (log D((7.4))) and pK(a)] was studied for a series of tetrahydropyran compounds. Sixteen compounds ranging in log D((7.4)) 0.1 to 1.8 were administered intravenously to rats, and the pharmacokinetic parameters were determined from blood concentration time curves. Across the series, a weak correlation was observed between log D((7.4)) and blood clearance, suggesting that log D((7.4)) values less than 0.5 were required to prevent clearance at hepatic blood flow. In terms of the volume of distribution (V(d)), the compounds fell into three distinct subseries characterized by the number of basic centers and differences in ionization of each basic center at physiological pH. These were referred to as the monobasic, weak second base, and strong second base subseries. All the compounds exhibited V(d) greater than body water, as would be expected from their lipophilic and basic nature. For a given clog P, the strong second base subseries showed higher V(d) than the weak second base subseries, which in turn exhibited higher values than the monobasic subseries. In addition, for the weak second base subseries, V(d) could be tuned by modulating the pK(a) of the second basic center. This relationship was rationalized in respect to the interactions of the ionizable centers with phospholipid heads in the cell membrane and/or lysosomal trapping. Compounds in the weak second base subseries showed optimal V(d), and when combined with a log D((7.4)) of 0.1, driving to moderate blood clearance, one compound showed the optimal pharmacokinetic profile.

Rotary vane type IC engine with built-in scavenging air blower

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

Chang, V.

This patent describes a rotary internal combustion engine. This engine consists of: a housing assembly including three sections and having a single common power shaft, the three sections being integrally connected together and operatively connected together into a unitary self-contained engine, air and fuel mixture intake conduit means communicatively connected to a first of the three sections, means in the first section to perform admission and compression of the air and fuel mixture admitted from the conduit means, means to convey the compressed air and fuel mixture to a second of the three sections. A single internal partition wall meansmore » between the first and second sections, and the air and fuel mixture conveys means consisting of a port formed in the partition wall means. In the second section the compressed air is ignited with a fuel mixture and to permit expansion of the ignited air and fuel mixture to thereby furnish power strokes to the power shaft. In the second section for exhausting the gaseous products of combustion, air blower in the third of the three sections driven by the power shaft.« less

A multicolour graph as a complete topological invariant for \\Omega-stable flows without periodic trajectories on surfaces

NASA Astrophysics Data System (ADS)

Kruglov, V. E.; Malyshev, D. S.; Pochinka, O. V.

2018-01-01

Studying the dynamics of a flow on surfaces by partitioning the phase space into cells with the same limit behaviour of trajectories within a cell goes back to the classical papers of Andronov, Pontryagin, Leontovich and Maier. The types of cells (the number of which is finite) and how the cells adjoin one another completely determine the topological equivalence class of a flow with finitely many special trajectories. If one trajectory is chosen in every cell of a rough flow without periodic orbits, then the cells are partitioned into so-called triangular regions of the same type. A combinatorial description of such a partition gives rise to the three-colour Oshemkov-Sharko graph, the vertices of which correspond to the triangular regions, and the edges to separatrices connecting them. Oshemkov and Sharko proved that such flows are topologically equivalent if and only if the three-colour graphs of the flows are isomorphic, and described an algorithm of distinguishing three-colour graphs. But their algorithm is not efficient with respect to graph theory. In the present paper, we describe the dynamics of Ω-stable flows without periodic trajectories on surfaces in the language of four-colour graphs, present an efficient algorithm for distinguishing such graphs, and develop a realization of a flow from some abstract graph. Bibliography: 17 titles.

Partitioning coefficients of polycyclic aromatic hydrocarbons in stack gas from a municipal incinerator

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

Lee, W.M.G.; Chen, J.C.

1995-12-31

In this study, solid-gas partitioning coefficients of PAHs on fly ash in stack gas from a municipal incinerator were determined according to elution analysis with gas-solid chromatography. The fly ash from the electrostatic precipitator was sieved and packed into a 1/4 inch (6.3 mm) pyrex column. Elution analysis with gas-solid chromatography was conducted for three PAEs, Napthalene, Anthracene, and Pyrene. The temperature for elution analysis was in the range of 100{degrees}C to 300{degrees}C. Vg, specific retention volume obtained from elution analysis, and S, specific surface area of fly ash measured by a surface area measurement instrument were used to estimatemore » the solid-gas partitioning coefficient KR. In addition, the relationships between KR and temperature and KR and PAH concentrations were investigated.« less

How Complex, Probable, and Predictable is Genetically Driven Red Queen Chaos?

PubMed

Duarte, Jorge; Rodrigues, Carla; Januário, Cristina; Martins, Nuno; Sardanyés, Josep

2015-12-01

Coevolution between two antagonistic species has been widely studied theoretically for both ecologically- and genetically-driven Red Queen dynamics. A typical outcome of these systems is an oscillatory behavior causing an endless series of one species adaptation and others counter-adaptation. More recently, a mathematical model combining a three-species food chain system with an adaptive dynamics approach revealed genetically driven chaotic Red Queen coevolution. In the present article, we analyze this mathematical model mainly focusing on the impact of species rates of evolution (mutation rates) in the dynamics. Firstly, we analytically proof the boundedness of the trajectories of the chaotic attractor. The complexity of the coupling between the dynamical variables is quantified using observability indices. By using symbolic dynamics theory, we quantify the complexity of genetically driven Red Queen chaos computing the topological entropy of existing one-dimensional iterated maps using Markov partitions. Co-dimensional two bifurcation diagrams are also built from the period ordering of the orbits of the maps. Then, we study the predictability of the Red Queen chaos, found in narrow regions of mutation rates. To extend the previous analyses, we also computed the likeliness of finding chaos in a given region of the parameter space varying other model parameters simultaneously. Such analyses allowed us to compute a mean predictability measure for the system in the explored region of the parameter space. We found that genetically driven Red Queen chaos, although being restricted to small regions of the analyzed parameter space, might be highly unpredictable.

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

DOE PAGES

Hu, Xiao Hua; Sun, X.; Hector, Jr., L. G.; ...

2017-04-21

Here, microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plasticmore » self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

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

Hu, X. H.; Sun, X.; Hector, L. G.

2017-06-01

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistentmore » (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

Crystal-chemical controls on the partitioning of Sr and Ba between plagioclase feldspar, silicate melts, and hydrothermal solutions

NASA Astrophysics Data System (ADS)

Blundy, Jonathan D.; Wood, Bernard J.

1991-01-01

The isothermal (750°C) experiments of LAGACHE and DUJON (1987) reveal that the partitioning of Sr between plagioclase feldspar and hydrothermal solutions is a funtion of the anorthite (An) content of the plagioclase, indicating that crystal chemistry may exert a powerful influence on trace element partitioning. In order to compare these results with those on trace element partitioning between plagioclase and silicate melts we have compiled from the literature a large dataset of experimental and volcanic distribution coefficients ( D's) for Sr (and Ba). These data, which span a compositional range from lunar basalt to high silica rhyolite and a temperature range of over 650°C, show a relationship between DSr (and DBa) and mole fraction An ( XAn) which is similar to that exhibited by the hydrothermal results obtained at constant temperature. Plots of In DSr and In DBa versus XAn are linear with negative slope, indicating that both elements are more compatible in albite than anorthite. In terms of molar distribution coefficients ( D Sr∗) the hydrothermal and silicate melt data display an identical linear relationship between RT In D Sr∗ (where T is the absolute temperature in K and R is the gas constant, 8.314 JK -1 mol -1) and XAn. We conclude therefore that crystal chemistry provides the dominant control on partitioning of Sr and Ba into plagioclase and that the effects of temperature, pressure, and fluid composition are minor. Apparent relationships between DSr (and DBa) and the reciprocal temperature (1/ T) are artefacts of the linear relationships between XAn and 1/ T in the experimental studies. By defining a Henry's law standard state for the silicate melts and hydrothermal solutions, and considering plagioclases to be ternary regular solutions, we are able to relate the observed relationships between RT In D i∗ (where i is Ba or Sr) and XAn to the excess free energies of the trace element partitioning reactions between plagioclase and melt or hydrothermal solution. The interaction parameters are consistent with simple models in which the larger Ba or Sr cations are accommodated by lattice strain in the host plagioclase lattice, which is assumed to be perfectly elastic and isotropic. Thus D i∗ is a function of the Young's modulus of the host crystal and the size mismatch between trace and host cations. The greater elasticity of albite relative to anorthite accounts for the observed preference of Sr and Ba for sodic plagioclases over calcic plagioclases. For geochemical purposes the weight fraction partition coefficient Di is of more value than its molar counterpart. Regression of the Di data versus XAn yields the semi-empirical relationships RTIn DSr = 26,800 - 26,700 · XAnRTIn DBa = 10,200 - 38,200 · XAn. Thus measurement of the An and trace element (Ba, Sr) contents of a magmatic plagioclase enables calculation of the Ba and Sr contents of the coexisting liquid, which can be extremely important in the deciphering of igneous processes. By reference to plagioclase fractionation in the simple An-Ab binary we show that failure to take into account the compositional dependence of DSr can result in erroneous interpretations of geochemical trends. We also consider applications to three natural igneous suites: the Aden Volcanics; the layered Kiglapait Intrusion, Labrador; and the southern Actamello Massif, Italy.

Experimental investigation of As, Sb and Cs behavior during olivine serpentinization in hydrothermal alkaline systems

NASA Astrophysics Data System (ADS)

Lafay, Romain; Montes-Hernandez, German; Janots, Emilie; Munoz, Manuel; Auzende, Anne Line; Gehin, Antoine; Chiriac, Rodica; Proux, Olivier

2016-04-01

While Fluid-Mobile Elements (FMEs) such as B, Sb, Li, As or Cs are particularly concentrated in serpentinites, data on FME fluid-serpentine partitioning, distribution, and sequestration mechanisms are missing. In the present experimental study, the behavior of Sb, As and Cs during San Carlos olivine serpentinization was investigated using accurate mineralogical, geochemical, and spectroscopic characterization. Static-batch experiments were conducted at 200 °C, under saturated vapor pressure (≈1.6 MPa), for initial olivine grain sizes of <30 μm (As), 30-56 μm (As, Cs, Sb) and 56-150 μm (Cs) and for periods comprised between 3 and 90 days. High-hydroxyl-alkaline fluid enriched with 200 mg L-1 of a single FME was used and a fluid/solid weight ratio of 15. For these particular conditions, olivine is favorably replaced by a mixture of chrysotile, polygonal serpentine and brucite. Arsenic, Cs or Sb reaction product content was determined as a function of reaction advancement for the different initial olivine grain sizes investigated. The results confirm that serpentinization products have a high FME uptake capacity with the partitioning coefficient increasing such as CsDp/fl = 1.5-1.6 < AsDp/fl = 3.5-4.5 < SbDp/fl = 28 after complete reaction of the 30-56 μm grain-sized olivine. The sequestration pathways of the three elements are however substantially different. While the As partition coefficient remains constant throughout the serpentinization reaction, the Cs partition coefficient decreases abruptly in the first stages of the reaction to reach a constant value after the reaction is 40-60% complete. Both As and Cs partitioning appear to decrease with increasing initial olivine grain size, but there is no significant difference in the partitioning coefficient between the 30-56 and 56-150 μm grain size after complete serpentinization. X-ray absorption spectroscopy (XAS) measurements combined with X-ray chemical measurements reveal that the As(V) is mainly adsorbed onto the serpentinization products, especially brucite. In contrast, mineralogical characterization combined with XAS spectroscopy reveal redox sensitivity for Sb sequestration within serpentine products, depending on the progress of the reaction. When serpentinization is <50%, initial Sb(III) is oxidized into Sb(V) and substantially adsorbed onto serpentine. For higher degrees of reaction, a decrease in Sb sequestration by serpentine products is observed and is attributed to a reduction of Sb(V) into Sb(III). This stage is characterized by the precipitation of Sb-Ni-rich phases and a lower bulk partitioning coefficient compared to that of the serpentine and brucite assemblage. Antimony reduction appears linked to water reduction accompanying the bulk iron oxidation, as half the initial Fe(II) is oxidized into Fe(III) and incorporated into the serpentine products once the reaction is over. The reduction of Sb implies a decrease of its solubility, but the type of secondary Sb-rich phases identified here might not be representative of natural systems where Sb concentrations are lower. These results bring new insights into the uptake of FME by sorption on serpentine products that may form in hydrothermal environments at low temperatures. FME sequestration here appears to be sensitive to various physicochemical parameters and more particularly to redox conditions that appear to play a preponderant role in the concentrations and mechanism of sequestration of redox-sensitive elements.

Effects of skylight parameters on daylighting energy savings

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

Arasteh, D.; Johnson, R.; Selkowitz, S.

1985-05-01

Skylight parameters that affect lighting, cooling, heating, fan, and total energy use in office buildings are examined using the state-of-the-art building energy analysis computer code, DOE-2.1B. The lighting effects of skylight spatial distribution, skylight area, skylight visible transmission, well factor, illumination setpoint, interior partitions, ceiling height, and glazing characteristics are discussed. This study serves as the foundation for the creation of a DOE-2.1B data base and design tools for estimating daylighting energy savings from skylights. 13 refs., 9 figs., 1 tab.

Aircraft interior noise models - Sidewall trim, stiffened structures, and cabin acoustics with floor partition

NASA Technical Reports Server (NTRS)

Pope, L. D.; Wilby, E. G.; Willis, C. M.; Mayes, W. H.

1983-01-01

As part of the continuing development of an aircraft interior noise prediction model, in which a discrete modal representation and power flow analysis are used, theoretical results are considered for inclusion of sidewall trim, stiffened structures, and cabin acoustics with floor partition. For validation purposes, predictions of the noise reductions for three test articles (a bare ring-stringer stiffened cylinder, an unstiffened cylinder with floor and insulation, and a ring-stringer stiffened cylinder with floor and sidewall trim) are compared with measurements.

Partitioning of Nanoparticles into Organic Phases and Model Cells

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

Posner, J.D.; Westerhoff, P.; Hou, W-C.

2011-08-25

There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basicmore » partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like dissolved substances" or "more like colloids" as the division between behaviors of macromolecules versus colloids remains ill-defined. Below we detail our work on two broadly defined objectives: (i) Partitioning of ENP into octanol, lipid bilayer, and water, and (ii) disruption of lipid bilayers by ENPs. We have found that the partitioning of NP reaches pseudo-equilibrium distributions between water and organic phases. The equilibrium partitioning most strongly depends on the particle surface charge, which leads us to the conclusion that electrostatic interactions are critical to understanding the fate of NP in the environment. We also show that the kinetic rate at which particle partition is a function of their size (small particles partition faster by number) as can be predicted from simple DLVO models. We have found that particle number density is the most effective dosimetry to present our results and provide quantitative comparison across experiments and experimental platforms. Cumulatively, our work shows that lipid bilayers are a more effective organic phase than octanol because of the definable surface area and ease of interpretation of the results. Our early comparison of NP partitioning between water and lipids suggest that this measurement can be predictive of bioaccumulation in aquatic organisms. We have shown that nanoparticle disrupt lipid bilayer membranes and detail how NP-bilayer interaction leads to the malfunction of lipid bilayers in regulating the fluxes of ionic charges and molecules. Our results show that the disruption of the lipid membranes is similar to that of toxin melittin, except single particles can disrupt a bilayer. We show that only a single particle is required to disrupt a 150 nm DOPC liposome. The equilibrium leakage of membranes is a function of the particle number density and particle surface charge, consistent with results from our partitioning experiments. Our disruption experiments with varying surface functionality show that positively charged particles (poly amine) are most disruptive, consistent with in in vitro toxicity panels using cell cultures. Overall, this project has resulted in 8 published or submitted archival papers and has been presented 12 times. We have trained five students and provided growth opportunities for a postdoc.« less

Modeling the impact of nitrogen fertilizer application and tile drain configuration on nitrate leaching using SWAT

USDA-ARS?s Scientific Manuscript database

Recently, the Soil and Water Assessment Tool (SWAT) was revised to improve the partitioning of runoff and tile drainage in poorly drained soils by modifying the algorithm for computing the soil moisture retention parameter. In this study, the revised SWAT model was used to evaluate the sensitivity a...

Use of Physicochemical Parameters to Assess the Environmental Fate of Organic Pollutants: The Fugacity Model

ERIC Educational Resources Information Center

Domenech, Xavier; Ayllon, Jose Antonio; Peral, Jose

2006-01-01

The environmental fate and behavior of different organic pollutants based on the qualitative analysis of thermodynamic and kinetic data is presented. The Fugacity model allows the use of different partition constants in an easy way, to determine the distribution of chemical between different phases in equilibrium of an environmental system.

Predicting forest attributes from climate data using a recursive partitioning and regression tree algorithm

Treesearch

Greg C. Liknes; Christopher W. Woodall; Charles H. Perry

2009-01-01

Climate information frequently is included in geospatial modeling efforts to improve the predictive capability of other data sources. The selection of an appropriate climate data source requires consideration given the number of choices available. With regard to climate data, there are a variety of parameters (e.g., temperature, humidity, precipitation), time intervals...

MONTAGE: A Methodology for Designing Composable End-to-End Secure Distributed Systems

DTIC Science & Technology

2012-08-01

83 7.6 Formal Model of Loc Separation . . . . . . . . . . . . . . . . . . . . . . . . . 84 7.6.1 Static Partitions...Next, we derive five requirements (called Loc Separation, Implicit Parameter Separation, Error Signaling Separation, Conf Separation, and Next Call...hypervisors and hardware) and a real cloud (with shared hypervisors and hardware) that satisfies these requirements. Finally we study Loc Separation

Characterizing the Solid-Solution Coefficient and Plant Uptake Factor of As, Cd and Pb in California Croplands

USDA-ARS?s Scientific Manuscript database

In risk assessment models, the solid-solution partition coefficient (Kd), and plant uptake factor (PUF), are often employed to model the fate and transport of trace elements in soils. The trustworthiness of risk assessments depends on the reliability of the parameters used. In this study, we exami...

Impact of Si on Microstructure and Mechanical Properties of 22MnB5 Hot Stamping Steel Treated by Quenching & Partitioning (Q&P)

NASA Astrophysics Data System (ADS)

Linke, Bernd M.; Gerber, Thomas; Hatscher, Ansgar; Salvatori, Ilaria; Aranguren, Iñigo; Arribas, Maribel

2018-01-01

Based on 22MnB5 hot stamping steel, three model alloys containing 0.5, 0.8, and 1.5 wt pct Si were produced, heat treated by quenching and partitioning (Q&P), and characterized. Aided by DICTRA calculations, the thermal Q&P cycles were designed to fit into industrial hot stamping by keeping partitioning times ≤ 30 seconds. As expected, Si increased the amount of retained austenite (RA) stabilized after final cooling. However, for the intermediate Si alloy the heat treatment exerted a particularly pronounced influence with an RA content three times as high for the one-step process compared to the two-step process. It appeared that 0.8 wt pct Si sufficed to suppress direct cementite formation from within martensite laths but did not sufficiently stabilize carbon-soaked RA at higher temperatures. Tensile and bending tests showed strongly diverging effects of austenite on ductility. Total elongation improved consistently with increasing RA content independently from its carbon content. In contrast, the bending angle was not impacted by high-carbon RA but deteriorated almost linearly with the amount of low-carbon RA.

A three-dimensional ParF meshwork assembles through the nucleoid to mediate plasmid segregation

PubMed Central

McLeod, Brett N.; Allison-Gamble, Gina E.; Barge, Madhuri T.; Tonthat, Nam K.; Schumacher, Maria A.; Hayes, Finbarr

2017-01-01

Abstract Genome segregation is a fundamental step in the life cycle of every cell. Most bacteria rely on dedicated DNA partition proteins to actively segregate chromosomes and low copy-number plasmids. Here, by employing super resolution microscopy, we establish that the ParF DNA partition protein of the ParA family assembles into a three-dimensional meshwork that uses the nucleoid as a scaffold and periodically shuttles between its poles. Whereas ParF specifies the territory for plasmid trafficking, the ParG partner protein dictates the tempo of ParF assembly cycles and plasmid segregation events by stimulating ParF adenosine triphosphate hydrolysis. Mutants in which this ParG temporal regulation is ablated show partition deficient phenotypes as a result of either altered ParF structure or dynamics and indicate that ParF nucleoid localization and dynamic relocation, although necessary, are not sufficient per se to ensure plasmid segregation. We propose a Venus flytrap model that merges the concepts of ParA polymerization and gradient formation and speculate that a transient, dynamic network of intersecting polymers that branches into the nucleoid interior is a widespread mechanism to distribute sizeable cargos within prokaryotic cells. PMID:28034957

Stochastic modeling of phosphorus transport in the Three Gorges Reservoir by incorporating variability associated with the phosphorus partition coefficient

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

Huang, Lei; Fang, Hongwei; Xu, Xingya

Phosphorus (P) fate and transport plays a crucial role in the ecology of rivers and reservoirs in which eutrophication is limited by P. A key uncertainty in models used to help manage P in such systems is the partitioning of P to suspended and bed sediments. By analyzing data from field and laboratory experiments, we stochastically characterize the variability of the partition coefficient (Kd) and derive spatio-temporal solutions for P transport in the Three Gorges Reservoir (TGR). We formulate a set of stochastic partial different equations (SPDEs) to simulate P transport by randomly sampling Kd from the measured distributions, tomore » obtain statistical descriptions of the P concentration and retention in the TGR. The correspondence between predicted and observed P concentrations and P retention in the TGR combined with the ability to effectively characterize uncertainty suggests that a model that incorporates the observed variability can better describe P dynamics and more effectively serve as a tool for P management in the system. This study highlights the importance of considering parametric uncertainty in estimating uncertainty/variability associated with simulated P transport.« less

Stochastic modeling of phosphorus transport in the Three Gorges Reservoir by incorporating variability associated with the phosphorus partition coefficient

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

Huang, Lei; Fang, Hongwei; Xu, Xingya

Phosphorus (P) fate and transport plays a crucial role in the ecology of rivers and reservoirs in which eutrophication is limited by P. A key uncertainty in models used to help manage P in such systems is the partitioning of P to suspended and bed sediments. By analyzing data from field and laboratory experiments, we stochastically characterize the variability of the partition coefficient (Kd) and derive spatio-temporal solutions for P transport in the Three Gorges Reservoir (TGR). Here, we formulate a set of stochastic partial different equations (SPDEs) to simulate P transport by randomly sampling Kd from the measured distributions,more » to obtain statistical descriptions of the P concentration and retention in the TGR. Furthermore, the correspondence between predicted and observed P concentrations and P retention in the TGR combined with the ability to effectively characterize uncertainty suggests that a model that incorporates the observed variability can better describe P dynamics and more effectively serve as a tool for P management in the system. Our study highlights the importance of considering parametric uncertainty in estimating uncertainty/variability associated with simulated P transport.« less

Stochastic modeling of phosphorus transport in the Three Gorges Reservoir by incorporating variability associated with the phosphorus partition coefficient

DOE PAGES

Huang, Lei; Fang, Hongwei; Xu, Xingya; ...

2017-08-01

Phosphorus (P) fate and transport plays a crucial role in the ecology of rivers and reservoirs in which eutrophication is limited by P. A key uncertainty in models used to help manage P in such systems is the partitioning of P to suspended and bed sediments. By analyzing data from field and laboratory experiments, we stochastically characterize the variability of the partition coefficient (Kd) and derive spatio-temporal solutions for P transport in the Three Gorges Reservoir (TGR). Here, we formulate a set of stochastic partial different equations (SPDEs) to simulate P transport by randomly sampling Kd from the measured distributions,more » to obtain statistical descriptions of the P concentration and retention in the TGR. Furthermore, the correspondence between predicted and observed P concentrations and P retention in the TGR combined with the ability to effectively characterize uncertainty suggests that a model that incorporates the observed variability can better describe P dynamics and more effectively serve as a tool for P management in the system. Our study highlights the importance of considering parametric uncertainty in estimating uncertainty/variability associated with simulated P transport.« less

Effects of build orientation and element partitioning on microstructure and mechanical properties of biomedical Ti-6Al-4V alloy produced by laser sintering.

PubMed

Mengucci, P; Gatto, A; Bassoli, E; Denti, L; Fiori, F; Girardin, E; Bastianoni, P; Rutkowski, B; Czyrska-Filemonowicz, A; Barucca, G

2017-07-01

Direct Metal Laser Sintering (DMLS) technology was used to produce tensile and flexural samples based on the Ti-6Al-4V biomedical composition. Tensile samples were produced in three different orientations in order to investigate the effect of building direction on the mechanical behavior. On the other hand, flexural samples were submitted to thermal treatments to simulate the firing cycle commonly used to veneer metallic devices with ceramics in dental applications. Roughness and hardness measurements as well as tensile and flexural mechanical tests were performed to study the mechanical response of the alloy while X-ray diffraction (XRD), electron microscopy (SEM, TEM, STEM) techniques and microanalysis (EDX) were used to investigate sample microstructure. Results evidenced a difference in the mechanical response of tensile samples built in orthogonal directions. In terms of microstructure, samples not submitted to the firing cycle show a single phase acicular α' (hcp) structure typical of metal parts subject to high cooling rates. After the firing cycle, samples show a reduction of hardness and strength due to the formation of laths of the β (bcc) phase at the boundaries of the primary formed α' plates as well as to lattice parameters variation of the hcp phase. Element partitioning during the firing cycle gives rise to high concentration of V atoms (up to 20wt%) at the plate boundaries where the β phase preferentially forms. Copyright © 2017 Elsevier Ltd. All rights reserved.

Control of Delta Avulsion by Downstream Sediment Sinks

NASA Astrophysics Data System (ADS)

Salter, Gerard; Paola, Chris; Voller, Vaughan R.

2018-01-01

Understanding how fluxes are partitioned at delta bifurcations is critical for predicting patterns of land loss and gain in deltas worldwide. Although the dynamics of river deltas are influenced from both upstream and downstream, previous studies of bifurcations have focused on upstream controls. Using a quasi-1-D bifurcation model, we show that flow switching in bifurcations is strongly influenced by downstream sediment sinks. We find that coupling between upstream and downstream feedbacks can lead to oscillations in water and sediment flux partitioning. The frequency and initial rate of growth/decay of the oscillations depend on both upstream and downstream conditions, with dimensionless bifurcate length and bypass fraction emerging as key downstream parameters. With a strong offshore sink, causing bypass in the bifurcate branches, we find that bifurcation dynamics become "frozen"; that is, the bifurcation settles on a permanent discharge ratio. In contrast, under depositional conditions, we identify three dynamical regimes: symmetric; soft avulsion, where both branches remain open but the dominant branch switches; and full avulsion. Finally, we show that differential subsidence alters these regimes, with the difference in average sediment supply to each branch exactly compensating for the difference in accommodation generation. Additionally, the model predicts that bifurcations with shorter branches are less asymmetric than bifurcations with longer branches, all else equal, providing a possible explanation for the difference between backwater length distributaries, which tend to be avulsive, and relatively stable mouth-bar-scale networks. We conclude that bifurcations are sensitive both quantitatively and qualitatively to downstream sinks.

Lentic, lotic, and sulfate-dependent waterborne selenium screening guidelines for freshwater systems.

PubMed

DeForest, David K; Brix, Kevin V; Elphick, James R; Rickwood, Carrie J; deBruyn, Adrian M H; Tear, Lucinda M; Gilron, Guy; Hughes, Sarah A; Adams, William J

2017-09-01

There is consensus that fish are the most sensitive aquatic organisms to selenium (Se) and that Se concentrations in fish tissue are the most reliable indicators of potential toxicity. Differences in Se speciation, biological productivity, Se concentration, and parameters that affect Se bioavailability (e.g., sulfate) may influence the relationship between Se concentrations in water and fish tissue. It is desirable to identify environmentally protective waterborne Se guidelines that, if not exceeded, reduce the need to directly measure Se concentrations in fish tissue. Three factors that should currently be considered in developing waterborne Se screening guidelines are 1) differences between lotic and lentic sites, 2) the influence of exposure concentration on Se partitioning among compartments, and 3) the influence of sulfate on selenate bioavailability. Colocated data sets of Se concentrations in 1) water and particulates, 2) particulates and invertebrates, and 3) invertebrates and fish tissue were compiled; and a quantile regression approach was used to derive waterborne Se screening guidelines. Use of a regression-based approach for describing relationships in Se concentrations between compartments reduces uncertainty associated with selection of partitioning factors that are generally not constant over ranges of exposure concentrations. Waterborne Se screening guidelines of 6.5 and 3.0 μg/L for lotic and lentic water bodies were derived, and a sulfate-based waterborne Se guideline equation for selenate-dominated lotic waters was also developed. Environ Toxicol Chem 2017;36:2503-2513. © 2017 SETAC. © 2017 SETAC.

Estimation of soil organic partition coefficients: from retention factors measured by soil column chromatography with water as eluent.

PubMed

Xu, Feng; Liang, Xinmiao; Lin, Bingcheng; Schramm, Karl-Werner; Kettrup, Antonius

2002-08-30

The retention factors (k) of 104 hydrophobic organic chemicals (HOCs) were measured in soil column chromatography (SCC) over columns filled with three naturally occurring reference soils and eluted with Milli-Q water. A novel method for the estimation of soil organic partition coefficient (Koc) was developed based on correlations with k in soil/water systems. Strong log Koc versus log k correlations (r>0.96) were found. The estimated Koc values were in accordance with the literature values with a maximum deviation of less than 0.4 log units. All estimated Koc values from three soils were consistent with each other. The SCC approach is promising for fast screening of a large number of chemicals in their environmental applications.

The hydrology of three high-altitude forests in Central Himalaya, India: a reconnaissance study

NASA Astrophysics Data System (ADS)

Negi, G. C. S.; Rikhari, H. C.; Garkoti, S. C.

1998-02-01

In this preliminary study the partitioning of rain-water into various components of the hydrological cycle in three high-altitude forests of contrasting tree physiognomies (namely, Aesculus indica, Quercus semecarpifolia and Abies pindrow) were studied in the Nandadevi Biosphere Reserve, Central Himalaya, India. The results are compared with the hydrological characteristics of low-altitude forests of this region. The study has indicated a significant role of tree physiognomy with regard to rainfall partitioning into the various components of the hydrological cycle. It is suggested that A. pindrow (an evergreen tree) should be considered superior to A. indica (a deciduous tree) with regard to soil and water conservation in this region. This work is of relevance to land management programmes pertaining to afforestation, logging and regeneration.

Mordell integrals and Giveon-Kutasov duality

NASA Astrophysics Data System (ADS)

Giasemidis, Georgios; Tierz, Miguel

2016-01-01

We solve, for finite N, the matrix model of supersymmetric U( N) Chern-Simons theory coupled to N f massive hypermultiplets of R-charge 1/2 , together with a Fayet-Iliopoulos term. We compute the partition function by identifying it with a determinant of a Hankel matrix, whose entries are parametric derivatives (of order N f - 1) of Mordell integrals. We obtain finite Gauss sums expressions for the partition functions. We also apply these results to obtain an exhaustive test of Giveon-Kutasov (GK) duality in the N=3 setting, by systematic computation of the matrix models involved. The phase factor that arises in the duality is then obtained explicitly. We give an expression characterized by modular arithmetic (mod 4) behavior that holds for all tested values of the parameters (checked up to N f = 12 flavours).

Task partitioning in a ponerine ant.

PubMed

Theraulaz, Guy; Bonabeau, Eric; Sole, Ricard V; Schatz, Bertrand; Deneubourg, Jean-Louis

2002-04-21

This paper reports a study of the task partitioning observed in the ponerine ant Ectatomma ruidum, where prey-foraging behaviour can be subdivided into two categories: stinging and transporting. Stingers kill live prey and transporters carry prey corpses back to the nest. Stinging and transporting behaviours are released by certain stimuli through response thresholds; the respective stimuli for stinging and transporting appear to be the number of live prey and the number of prey corpses. A response threshold model, the parameters of which are all measured empirically, reproduces a set of non-trivial colony-level dynamical patterns observed in the experiments. This combination of modelling and empirical work connects explicitly the level of individual behaviour with colony-level patterns of work organization. Copyright 2002 Elsevier Science Ltd. All rights reserved.

Boron Partitioning Coefficient above Unity in Laser Crystallized Silicon.

PubMed

Lill, Patrick C; Dahlinger, Morris; Köhler, Jürgen R

2017-02-16

Boron pile-up at the maximum melt depth for laser melt annealing of implanted silicon has been reported in numerous papers. The present contribution examines the boron accumulation in a laser doping setting, without dopants initially incorporated in the silicon wafer. Our numerical simulation models laser-induced melting as well as dopant diffusion, and excellently reproduces the secondary ion mass spectroscopy-measured boron profiles. We determine a partitioning coefficient k p above unity with k p = 1 . 25 ± 0 . 05 and thermally-activated diffusivity D B , with a value D B ( 1687 K ) = ( 3 . 53 ± 0 . 44 ) × 10 - 4 cm 2 ·s - 1 of boron in liquid silicon. For similar laser parameters and process conditions, our model predicts the anticipated boron profile of a laser doping experiment.

Normalized Cut Algorithm for Automated Assignment of Protein Domains

NASA Technical Reports Server (NTRS)

Samanta, M. P.; Liang, S.; Zha, H.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

We present a novel computational method for automatic assignment of protein domains from structural data. At the core of our algorithm lies a recently proposed clustering technique that has been very successful for image-partitioning applications. This grap.,l-theory based clustering method uses the notion of a normalized cut to partition. an undirected graph into its strongly-connected components. Computer implementation of our method tested on the standard comparison set of proteins from the literature shows a high success rate (84%), better than most existing alternative In addition, several other features of our algorithm, such as reliance on few adjustable parameters, linear run-time with respect to the size of the protein and reduced complexity compared to other graph-theory based algorithms, would make it an attractive tool for structural biologists.

Seasonality and partitioning of root allocation to rhizosphere soils in a midlatitude forest

DOE PAGES

Abramoff, Rose Z.; Finzi, Adrien C.

2016-11-09

Root growth, respiration, and exudation are important components of biogeochemical cycles, yet data on the timing and partitioning of C to these processes are rare. As a result, it is unclear how the seasonal timing, or phenology, of root C allocation is affected by the phenology of its component processes: growth of root tissue, respiration, mycorrhizal allocation, and exudation of labile C. The objective of this study was to estimate the phenology and partitioning of C belowground across the growing season in a midlatitude forest located in central Massachusetts. Fine and coarse root production, respiration, and exudation were summed tomore » estimate a monthly total belowground C flux (TBCF) in two hardwood stands dominated by Quercus rubra and Fraxinus americana, respectively, and one conifer stand dominated by Tsuga canadensis. We observed significant stand-level differences in belowground C flux and the partitioning of C to root growth, mycorrhizal fungi, exudation, and respiration. The deciduous hardwood stands allocated C belowground earlier in the season compared to the conifer-dominated stand. The deciduous stands also allocated a greater proportion of TBCF to root growth compared to the conifer-dominated hemlock (T. canadensis) stand. Of the three stands, red oak partitioned the greatest proportion of TBCF (~50%) to root growth, and hemlock the least. Low root growth rates in hemlock may be related to the arrival and spread of the invasive pest, hemlock wooly adelgid (Adelges tsugae), during the study period. Ongoing research in the eastern hemlock stand may yet determine how whole tree allocation and partitioning change as a result of this infestation.« less

Metal-Silicate Partitioning of Various Siderophile Elements at High Pressure and High Temperatures: a Diamond Anvil Cell Study

NASA Astrophysics Data System (ADS)

Badro, J.; Blanchard, I.; Siebert, J.

2015-12-01

Core formation is the major chemical fractionation that occurred on Earth. This event is widely believed to have happened at pressures of at least 40 GPa and temperatures exceeding 3000 K. It has left a significant imprint on the chemistry of the mantle by removing most of the siderophile (iron-loving) elements from it. Abundances of most siderophile elements in the bulk silicate Earth are significantly different than those predicted from experiments at low P-T. Among them, vanadium, chromium, cobalt and gallium are four siderophile elements which abundances in the mantle have been marked by core formation processes. Thus, understand their respective abundance in the mantle can help bringing constraints on the conditions of Earth's differentiation. We performed high-pressure high-temperature experiments using laser heating diamond anvil cell to investigate the metal-silicate partitioning of those four elements. Homogeneous glasses doped in vanadium, chromium, cobalt and gallium were synthesized using a levitation furnace and load inside the diamond anvil cell along with metallic powder. Samples were recovered using a Focused Ion Beam and chemically analyzed using an electron microprobe. We investigate the effect of pressure, temperature and metal composition on the metal-silicate partitioning of V, Cr, Co and Ga. Three previous studies focused on V, Cr and Co partitioning at those conditions of pressure and temperature, but none explore gallium partitioning at the relevant extreme conditions of core formation. We will present the first measurements of gallium metal-silicate partitioning performed at the appropriate conditions of pressure and temperature of Earth's differentiation.

Seasonality and partitioning of root allocation to rhizosphere soils in a midlatitude forest

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

Abramoff, Rose Z.; Finzi, Adrien C.

Root growth, respiration, and exudation are important components of biogeochemical cycles, yet data on the timing and partitioning of C to these processes are rare. As a result, it is unclear how the seasonal timing, or phenology, of root C allocation is affected by the phenology of its component processes: growth of root tissue, respiration, mycorrhizal allocation, and exudation of labile C. The objective of this study was to estimate the phenology and partitioning of C belowground across the growing season in a midlatitude forest located in central Massachusetts. Fine and coarse root production, respiration, and exudation were summed tomore » estimate a monthly total belowground C flux (TBCF) in two hardwood stands dominated by Quercus rubra and Fraxinus americana, respectively, and one conifer stand dominated by Tsuga canadensis. We observed significant stand-level differences in belowground C flux and the partitioning of C to root growth, mycorrhizal fungi, exudation, and respiration. The deciduous hardwood stands allocated C belowground earlier in the season compared to the conifer-dominated stand. The deciduous stands also allocated a greater proportion of TBCF to root growth compared to the conifer-dominated hemlock (T. canadensis) stand. Of the three stands, red oak partitioned the greatest proportion of TBCF (~50%) to root growth, and hemlock the least. Low root growth rates in hemlock may be related to the arrival and spread of the invasive pest, hemlock wooly adelgid (Adelges tsugae), during the study period. Ongoing research in the eastern hemlock stand may yet determine how whole tree allocation and partitioning change as a result of this infestation.« less

The W-W02 Oxygen Fugacity Buffer at High Pressures and Temperatures: Implications for f02 Buffering and Metal-silicate Partitioning

NASA Technical Reports Server (NTRS)

Shofner, G. A.; Campbell, A. J.; Danielson, L.; Righter, K.

2013-01-01

Oxygen fugacity (fO2) controls multivalent phase equilibria and partitioning of redox-sensitive elements, and it is important to understand this thermodynamic parameter in experimental and natural systems. The coexistence of a metal and its oxide at equilibrium constitutes an oxygen buffer which can be used to control or calculate fO2 in high pressure experiments. Application of 1-bar buffers to high pressure conditions can lead to inaccuracies in fO2 calculations because of unconstrained pressure dependencies. Extending fO2 buffers to pressures and temperatures corresponding to the Earth's deep interior requires precise determinations of the difference in volume (Delta) V) between the buffer phases. Synchrotron x-ray diffraction data were obtained using diamond anvil cells (DAC) and a multi anvil press (MAP) to measure unit cell volumes of W and WO2 at pressures and temperatures up to 70 GPa and 2300 K. These data were fitted to Birch-Murnaghan 3rd-order thermal equations of state using a thermal pressure approach; parameters for W are KT = 306 GPa, KT' = 4.06, and aKT = 0.00417 GPa K-1. Two structural phase transitions were observed for WO2 at 4 and 32 GPa with structures in P21/c, Pnma and C2/c space groups. Equations of state were fitted for these phases over their respective pressure ranges yielding the parameters KT = 190, 213, 300 GPa, KT' = 4.24, 5.17, 4 (fixed), and aKT = 0.00506, 0.00419, 0.00467 GPa K-1 for the P21/c, Pnma and C2/c phases, respectively. The W-WO2 buffer (WWO) was extended to high pressure by inverting the W and WO2 equations of state to obtain phase volumes at discrete pressures (1-bar to 100 GPa, 1 GPa increments) along isotherms (300 to 3000K, 100 K increments). The slope of the absolute fO2 of the WWO buffer is positive with increasing temperature up to approximately 70 GPa and is negative above this pressure. The slope is positive along isotherms from 1000 to 3000K with increasing pressure up to at least 100 GPa. The WWO buffer is at a higher fO2 than the IW buffer at pressures lower than 40 GPa, and the magnitude of this difference decreases at higher pressures. This qualitatively indicates an increasingly lithophile character for W at higher pressures. The WWO buffer was quantitatively applied to W metal-silicate partitioning by using the WWO-IW buffer difference in combination with literature data on W metal-silicate partitioning to model the exchange coefficient (KD) for the Fe-W exchange reaction. This approach captures the pressure dependence of W metal-silicate partitioning using the WWO-IW buffer difference and models the activities of the components in the silicate and metallic phases using an expression of the Gibbs excess energy of mixing. Calculation of KD along a peridotite liquidus predicts a decrease in W siderophility at higher pressures that supports the qualitative behavior predicted by the WWO-IW buffer difference, and agrees with findings of others. Comparing the competing effects of temperature and pressure on W metal-silicate partitioning, our results indicate that pressure exerts a greater effect.

Estimation of Forest Fuel Load from Radar Remote Sensing

NASA Technical Reports Server (NTRS)

Saatchi, Sassan; Despain, Don G.; Halligan, Kerry; Crabtree, Robert

2007-01-01

Understanding fire behavior characteristics and planning for fire management require maps showing the distribution of wildfire fuel loads at medium to fine spatial resolution across large landscapes. Radar sensors from airborne or spaceborne platforms have the potential of providing quantitative information about the forest structure and biomass components that can be readily translated to meaningful fuel load estimates for fire management. In this paper, we used multifrequency polarimetric synthetic aperture radar imagery acquired over a large area of the Yellowstone National Park (YNP) by the AIRSAR sensor, to estimate the distribution of forest biomass and canopy fuel loads. Semi-empirical algorithms were developed to estimate crown and stem biomass and three major fuel load parameters, canopy fuel weight, canopy bulk density, and foliage moisture content. These estimates when compared directly to measurements made at plot and stand levels, provided more than 70% accuracy, and when partitioned into fuel load classes, provided more than 85% accuracy. Specifically, the radar generated fuel parameters were in good agreement with the field-based fuel measurements, resulting in coefficients of determination of R(sup 2) = 85 for the canopy fuel weight, R(sup 2)=.84 for canopy bulk density and R(sup 2) = 0.78 for the foliage biomass.

Structuring of Bacterioplankton Diversity in a Large Tropical Bay

PubMed Central

Gregoracci, Gustavo B.; Nascimento, Juliana R.; Cabral, Anderson S.; Paranhos, Rodolfo; Valentin, Jean L.; Thompson, Cristiane C.; Thompson, Fabiano L.

2012-01-01

Structuring of bacterioplanktonic populations and factors that determine the structuring of specific niche partitions have been demonstrated only for a limited number of colder water environments. In order to better understand the physical chemical and biological parameters that may influence bacterioplankton diversity and abundance, we examined their productivity, abundance and diversity in the second largest Brazilian tropical bay (Guanabara Bay, GB), as well as seawater physical chemical and biological parameters of GB. The inner bay location with higher nutrient input favored higher microbial (including vibrio) growth. Metagenomic analysis revealed a predominance of Gammaproteobacteria in this location, while GB locations with lower nutrient concentration favored Alphaproteobacteria and Flavobacteria. According to the subsystems (SEED) functional analysis, GB has a distinctive metabolic signature, comprising a higher number of sequences in the metabolism of phosphorus and aromatic compounds and a lower number of sequences in the photosynthesis subsystem. The apparent phosphorus limitation appears to influence the GB metagenomic signature of the three locations. Phosphorus is also one of the main factors determining changes in the abundance of planktonic vibrios, suggesting that nutrient limitation can be observed at community (metagenomic) and population levels (total prokaryote and vibrio counts). PMID:22363639

Modeling gamma radiation dose in dwellings due to building materials.

PubMed

de Jong, Peter; van Dijk, Willem

2008-01-01

A model is presented that calculates the absorbed dose rate in air of gamma radiation emitted by building materials in a rectangular body construction. The basis for these calculations is formed by a fixed set of specific absorbed dose rates (the dose rate per Bq kg(-1) 238U, 232Th, and 40K), as determined for a standard geometry with the dimensions 4 x 5 x 2.8 m3. Using the computer codes Marmer and MicroShield, correction factors are assessed that quantify the influence of several room and material related parameters on the specific absorbed dose rates. The investigated parameters are the position in the construction; the thickness, density, and dimensions of the construction parts; the contribution from the outer leave; the presence of doors and windows; the attenuation by internal partition walls; the contribution from building materials present in adjacent rooms; and the effect of non-equilibrium due to 222Rn exhalation. To verify the precision, the proposed method is applied to three Dutch reference dwellings, i.e., a row house, a coupled house, and a gallery apartment. The averaged difference with MCNP calculations is found to be 4%.

COMPARISON OF PARTICLE SIZE DISTRIBUTIONS AND ELEMENTAL PARTITIONING FROM THE COMBUSTION OF PULVERIZED COAL AND RESIDUAL FUEL OIL

EPA Science Inventory

The paper gives results of experimental efforts in which three coals and a residual fuel oil were combusted in three different systems simulating process and utility boilers. Particloe size distributions (PSDs) were determined using atmospheric and low-pressure impaction, electr...

Partitioning of human and sheep forms of the pathogenic prion protein during the purification of therapeutic proteins from human plasma.

PubMed

Stenland, Christopher J; Lee, Douglas C; Brown, Paul; Petteway, Stephen R; Rubenstein, Richard

2002-11-01

Therapeutic proteins derived from human plasma and other biologic sources have demonstrated an excellent safety record relative to the potential threat of transmissible spongiform encephalopathy (TSE) transmission. Previously, hamster-adapted scrapie was used as a model agent to assess TSE clearance in purification steps leading to the isolation of biopharmaceutical proteins. The current study investigated the validity of hamster scrapie as a model for human TSE clearance studies. The partitioning of the pathogenic forms of the prion protein associated with human variant CJD (PrP(vCJD)), human sporadic CJD (PrP(sCJD)) and Gerstmann-Sträussler-Scheinker (PrP(GSS)) syndrome was compared to the partitioning of hamster scrapie (PrP(Sc)) in three plasma protein purification steps. Sheep scrapie (PrP(Sc)) was similarly evaluated. The starting materials for three plasma protein purification steps, cryoseparation, 3 percent PEG separation, and 11.5 percent PEG separation, were spiked with brain homogenates containing human PrP(vCJD), human PrP(sCJD), human PrP(GSS), sheep PrP(Sc), and hamster 263K PrP(Sc). The partitioning of the pathogenic form of the PrP was analyzed. Clearance of the pathogenic form of the PrP was measured relative to the effluent fraction. Regardless of the source of the pathogenic prion, clearance was similar to hamster PrP(Sc). A nominal amount of clearance (approx., 1 log), an intermediate amount of clearance (approx., 2 log), and a substantial amount of clearance (> or = 3 log) were observed for the cryoseparation, 3 percent PEG separation, and 11.5 percent PEG separation steps, respectively. In the latter step, no PrP was detected in the effluents. These data demonstrate that human prions, including vCJD prions, can be removed during the purification of human therapeutic proteins and indicate that partitioning of human prions is similar to that observed in the hamster scrapie model.

C(m)-History Method, a Novel Approach to Simultaneously Measure Source and Sink Parameters Important for Estimating Indoor Exposures to Phthalates.

PubMed

Cao, Jianping; Weschler, Charles J; Luo, Jiajun; Zhang, Yinping

2016-01-19

The concentration of a gas-phase semivolatile organic compound (SVOC) in equilibrium with its mass-fraction in the source material, y0, and the coefficient for partitioning of an SVOC between clothing and air, K, are key parameters for estimating emission and subsequent dermal exposure to SVOCs. Most of the available methods for their determination depend on achieving steady-state in ventilated chambers. This can be time-consuming and of variable accuracy. Additionally, no existing method simultaneously determines y0 and K in a single experiment. In this paper, we present a sealed-chamber method, using early-stage concentration measurements, to simultaneously determine y0 and K. The measurement error for the method is analyzed, and the optimization of experimental parameters is explored. Using this method, y0 for phthalates (DiBP, DnBP, and DEHP) emitted by two types of PVC flooring, coupled with K values for these phthalates partitioning between a cotton T-shirt and air, were measured at 25 and 32 °C (room and skin temperatures, respectively). The measured y0 values agree well with results obtained by alternate methods. The changes of y0 and K with temperature were used to approximate the changes in enthalpy, ΔH, associated with the relevant phase changes. We conclude with suggestions for further related research.

Multigrid finite element method in stress analysis of three-dimensional elastic bodies of heterogeneous structure

NASA Astrophysics Data System (ADS)

Matveev, A. D.

2016-11-01

To calculate the three-dimensional elastic body of heterogeneous structure under static loading, a method of multigrid finite element is provided, when implemented on the basis of algorithms of finite element method (FEM), using homogeneous and composite threedimensional multigrid finite elements (MFE). Peculiarities and differences of MFE from the currently available finite elements (FE) are to develop composite MFE (without increasing their dimensions), arbitrarily small basic partition of composite solids consisting of single-grid homogeneous FE of the first order can be used, i.e. in fact, to use micro approach in finite element form. These small partitions allow one to take into account in MFE, i.e. in the basic discrete models of composite solids, complex heterogeneous and microscopically inhomogeneous structure, shape, the complex nature of the loading and fixation and describe arbitrarily closely the stress and stain state by the equations of three-dimensional elastic theory without any additional simplifying hypotheses. When building the m grid FE, m of nested grids is used. The fine grid is generated by a basic partition of MFE, the other m —1 large grids are applied to reduce MFE dimensionality, when m is increased, MFE dimensionality becomes smaller. The procedures of developing MFE of rectangular parallelepiped, irregular shape, plate and beam types are given. MFE generate the small dimensional discrete models and numerical solutions with a high accuracy. An example of calculating the laminated plate, using three-dimensional 3-grid FE and the reference discrete model is given, with that having 2.2 milliards of FEM nodal unknowns.

The Four-Three-Four Model: Drawing on Partitioning, Equivalence, and Unit-Forming in a Quotient Sub-Construct Fraction Task

ERIC Educational Resources Information Center

Mitchell, Annie

2012-01-01

This paper demonstrates the explanatory power of Kieren's framework for rational number knowing (1988, 1992, 1993, 1995), renamed here the four-three-four model, by describing the different approaches of Grade 6 students to a quotient context task (sharing three or seven custard tarts between five people) using Kieren's terminology of…

Estimation of Key Parameters of the Coupled Energy and Water Model by Assimilating Land Surface Data

NASA Astrophysics Data System (ADS)

Abdolghafoorian, A.; Farhadi, L.

2017-12-01

Accurate estimation of land surface heat and moisture fluxes, as well as root zone soil moisture, is crucial in various hydrological, meteorological, and agricultural applications. Field measurements of these fluxes are costly and cannot be readily scaled to large areas relevant to weather and climate studies. Therefore, there is a need for techniques to make quantitative estimates of heat and moisture fluxes using land surface state observations that are widely available from remote sensing across a range of scale. In this work, we applies the variational data assimilation approach to estimate land surface fluxes and soil moisture profile from the implicit information contained Land Surface Temperature (LST) and Soil Moisture (SM) (hereafter the VDA model). The VDA model is focused on the estimation of three key parameters: 1- neutral bulk heat transfer coefficient (CHN), 2- evaporative fraction from soil and canopy (EF), and 3- saturated hydraulic conductivity (Ksat). CHN and EF regulate the partitioning of available energy between sensible and latent heat fluxes. Ksat is one of the main parameters used in determining infiltration, runoff, groundwater recharge, and in simulating hydrological processes. In this study, a system of coupled parsimonious energy and water model will constrain the estimation of three unknown parameters in the VDA model. The profile of SM (LST) at multiple depths is estimated using moisture diffusion (heat diffusion) equation. In this study, the uncertainties of retrieved unknown parameters and fluxes are estimated from the inverse of Hesian matrix of cost function which is computed using the Lagrangian methodology. Analysis of uncertainty provides valuable information about the accuracy of estimated parameters and their correlation and guide the formulation of a well-posed estimation problem. The results of proposed algorithm are validated with a series of experiments using a synthetic data set generated by the simultaneous heat and water (SHAW) model. In addition, the feasibility of extending this algorithm to use remote sensing observations that have low temporal resolution is examined by assimilating the limited number of land surface moisture and temperature observations.