A mixture model-based approach to the clustering of microarray expression data.

PubMed

McLachlan, G J; Bean, R W; Peel, D

2002-03-01

This paper introduces the software EMMIX-GENE that has been developed for the specific purpose of a model-based approach to the clustering of microarray expression data, in particular, of tissue samples on a very large number of genes. The latter is a nonstandard problem in parametric cluster analysis because the dimension of the feature space (the number of genes) is typically much greater than the number of tissues. A feasible approach is provided by first selecting a subset of the genes relevant for the clustering of the tissue samples by fitting mixtures of t distributions to rank the genes in order of increasing size of the likelihood ratio statistic for the test of one versus two components in the mixture model. The imposition of a threshold on the likelihood ratio statistic used in conjunction with a threshold on the size of a cluster allows the selection of a relevant set of genes. However, even this reduced set of genes will usually be too large for a normal mixture model to be fitted directly to the tissues, and so the use of mixtures of factor analyzers is exploited to reduce effectively the dimension of the feature space of genes. The usefulness of the EMMIX-GENE approach for the clustering of tissue samples is demonstrated on two well-known data sets on colon and leukaemia tissues. For both data sets, relevant subsets of the genes are able to be selected that reveal interesting clusterings of the tissues that are either consistent with the external classification of the tissues or with background and biological knowledge of these sets. EMMIX-GENE is available at http://www.maths.uq.edu.au/~gjm/emmix-gene/

Electrostatic shock structures in dissipative multi-ion dusty plasmas

NASA Astrophysics Data System (ADS)

Elkamash, I. S.; Kourakis, I.

2018-06-01

A comprehensive analytical model is introduced for shock excitations in dusty bi-ion plasma mixtures, taking into account collisionality and kinematic (fluid) viscosity. A multicomponent plasma configuration is considered, consisting of positive ions, negative ions, electrons, and a massive charged component in the background (dust). The ionic dynamical scale is focused upon; thus, electrons are assumed to be thermalized, while the dust is stationary. A dissipative hybrid Korteweg-de Vries/Burgers equation is derived. An analytical solution is obtained, in the form of a shock structure (a step-shaped function for the electrostatic potential, or an electric field pulse) whose maximum amplitude in the far downstream region decays in time. The effect of relevant plasma configuration parameters, in addition to dissipation, is investigated. Our work extends earlier studies of ion-acoustic type shock waves in pure (two-component) bi-ion plasma mixtures.

Conceptual model for assessing criteria air pollutants in a multipollutant context: A modified adverse outcome pathway approach.

PubMed

Buckley, Barbara; Farraj, Aimen

2015-09-01

Air pollution consists of a complex mixture of particulate and gaseous components. Individual criteria and other hazardous air pollutants have been linked to adverse respiratory and cardiovascular health outcomes. However, assessing risk of air pollutant mixtures is difficult since components are present in different combinations and concentrations in ambient air. Recent mechanistic studies have limited utility because of the inability to link measured changes to adverse outcomes that are relevant to risk assessment. New approaches are needed to address this challenge. The purpose of this manuscript is to describe a conceptual model, based on the adverse outcome pathway approach, which connects initiating events at the cellular and molecular level to population-wide impacts. This may facilitate hazard assessment of air pollution mixtures. In the case reports presented here, airway hyperresponsiveness and endothelial dysfunction are measurable endpoints that serve to integrate the effects of individual criteria air pollutants found in inhaled mixtures. This approach incorporates information from experimental and observational studies into a sequential series of higher order effects. The proposed model has the potential to facilitate multipollutant risk assessment by providing a framework that can be used to converge the effects of air pollutants in light of common underlying mechanisms. This approach may provide a ready-to-use tool to facilitate evaluation of health effects resulting from exposure to air pollution mixtures. Published by Elsevier Ireland Ltd.

Near-Infrared Band Strengths of Molecules Diluted in N2 and H20 Ice Mixtures Relevant to Interstellar and Planetary Ices

NASA Technical Reports Server (NTRS)

Richey, C. R.; Richey, Christina R.

2012-01-01

In order to determine the column density of a component of an ice from its infrared absorption features, the strengths of these features must be known. The peak positions, widths, profiles, and strengths of a certain ice component's infrared absorption features are affected be the overall composition of the ice. Many satellites within the solar system have surfaces that are dominated by H2O or N2 and ices in the interstellar medium (ISM) are primarily composed of H2O. The experiments presented here focus on the near-infrared absorption features of CO, CO2, CH4, and NH3 (nu=10,000-4,000/cm, lambda=1-2.5 microns) and the effects of diluting these molecules in N2 or H2O ice (mixture ratio of 5:1). This is a continuation of previous results published by our research group.

A CO2-Free Synthetic Host-Odor Mixture That Attracts and Captures Triatomines: Effect of Emitted Odorant Ratios.

PubMed

Guidobaldi, F; Guerenstein, P G

2016-07-01

Triatomines, vectors of Chagas Disease, are hematophagous insects. Efforts have been made to develop synthetic attractants based on vertebrate odor-to lure them into traps. However, because those lures are not practical or have low capture efficiency, they are not in use in control programs. Therefore, more work is needed to reach a practical and efficient odor lure. Recently, a three-component, CO 2 -free, synthetic blend of vertebrate odor (consisting of ammonia, l-(+)-lactic acid, and hexanoic acid), known as Sweetscent (Biogents AG, Regensburg, Germany), was shown to attract and capture triatomines in the laboratory. In this study, using a trap olfactometer and an odor blend with constituents similar to those of Sweetscent (delivered from low-density polyethylene sachets) we found that the odorant ratios of the mixtures have a strong effect in the capture of triatomines. The blend with the most efficient combination of odorant ratios evoked ca. 81% capture in two relevant triatomine species. In the case of the most effective odor mixtures, we measured the odor mass emission for the three components of the mixture and therefore were able to estimate the odorant ratios emitted that were responsible for such a high capture performance. Thus, in those mixtures, pentanoic acid was the main component (ca. 65 %) followed by ammonia (ca. 28%) and, l(+)-lactic acid (ca. 7 %). Our results are encouraging as efficient, practical, and cheap odor baits to trap triatomines in the field would be within reach. The odor-delivery system used should be improved to increase stability of odor emission. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Influence factors of multicomponent mixtures containing reactive chemicals and their joint effects.

PubMed

Tian, Dayong; Lin, Zhifen; Yu, Jianqiao; Yin, Daqiang

2012-08-01

Organic chemicals usually coexist as a mixture in the environment, and the mixture toxicity of organic chemicals has received increased attention. However, research regarding the joint effects of reactive chemicals is lacking. In this study, we examined two kinds of reactive chemicals, cyanogenic toxicants and aldehydes and determined their joint effects on Photobacterium phosphoreum. Three factors were found to influence the joint effects of multicomponent mixtures containing reactive chemicals, including the number of components, the dominating components and the toxic ratios. With an increased number of components, the synergistic or antagonistic effects (interactions) will weaken to the additive effects (non-interactions) if the added component cannot yield a much stronger joint effect with an existing component. Contrarily, the joint effect of the mixture may become stronger instead of weaker if the added components can yield a much stronger joint effect than the existing joint effect of the multicomponent mixture. The components that yield the strongest interactions in their binary mixture can be considered the dominating components. These components contribute more to the interactions of multicomponent mixtures than other components. Moreover, the toxic ratios also influence the joint effects of the mixtures. This study provides an insight into what are the main factors and how they influence the joint effects of multicomponent mixtures containing reactive chemicals, and thus, the findings are beneficial to the study of mixture toxicology. Copyright © 2012 Elsevier Ltd. All rights reserved.

Robust encoding of stimulus identity and concentration in the accessory olfactory system.

PubMed

Arnson, Hannah A; Holy, Timothy E

2013-08-14

Sensory systems represent stimulus identity and intensity, but in the neural periphery these two variables are typically intertwined. Moreover, stable detection may be complicated by environmental uncertainty; stimulus properties can differ over time and circumstance in ways that are not necessarily biologically relevant. We explored these issues in the context of the mouse accessory olfactory system, which specializes in detection of chemical social cues and infers myriad aspects of the identity and physiological state of conspecifics from complex mixtures, such as urine. Using mixtures of sulfated steroids, key constituents of urine, we found that spiking responses of individual vomeronasal sensory neurons encode both individual compounds and mixtures in a manner consistent with a simple model of receptor-ligand interactions. Although typical neurons did not accurately encode concentration over a large dynamic range, from population activity it was possible to reliably estimate the log-concentration of pure compounds over several orders of magnitude. For binary mixtures, simple models failed to accurately segment the individual components, largely because of the prevalence of neurons responsive to both components. By accounting for such overlaps during model tuning, we show that, from neuronal firing, one can accurately estimate log-concentration of both components, even when tested across widely varying concentrations. With this foundation, the difference of logarithms, log A - log B = log A/B, provides a natural mechanism to accurately estimate concentration ratios. Thus, we show that a biophysically plausible circuit model can reconstruct concentration ratios from observed neuronal firing, representing a powerful mechanism to separate stimulus identity from absolute concentration.

Molecular and structural changes induced by essential oils treatments in Vicia faba roots detected by genotoxicity testing.

PubMed

Sturchio, Elena; Boccia, Priscilla; Zanellato, Miriam; Meconi, Claudia; Donnarumma, Lucia; Mercurio, Giuseppe; Mecozzi, Mauro

2016-01-01

Over the last few years, there has been an increased interest in exploiting allelopathy in organic agriculture. The aim of this investigation was to examine the effects of essential oil mixtures in order to establish their allelopathic use in agriculture. Two mixtures of essential oils consisting respectively of tea tree oil (TTO) and clove plus rosemary (C + R) oils were tested. Phytotoxicity and genotoxicity tests on the root meristems of Vicia faba minor were performed. A phytotoxic influence was particularly relevant for C + R mixture, while genotoxicity tests revealed significant results with both C + R oil mixture and TTO. Phenotypic analysis on Vicia faba minor primary roots following C + R oil mixture treatment resulted in callose production, an early symptom attributed to lipid peroxidation. The approach described in this study, based on genotoxicity bioassays, might identify specific DNA damage induced by essential oil treatments. These tests may represent a powerful method to evaluate potential adverse effects of different mixtures of essential oils that might be useful in alternative agriculture. Future studies are focusing on the positive synergism of more complex mixtures of essential oils in order to reduce concentrations of potentially toxic components while at the same time maintaining efficacy in antimicrobial and antifungal management.

Turbulent Burning Velocities of Two-Component Fuel Mixtures of Methane, Propane and Hydrogen

NASA Astrophysics Data System (ADS)

Kido, Hiroyuki; Nakahara, Masaya; Hashimoto, Jun; Barat, Dilmurat

In order to clarify the turbulent burning velocity of multi-component fuel mixtures, both lean and rich two-component fuel mixtures, in which methane, propane and hydrogen were used as fuels, were prepared while maintaining the laminar burning velocity approximately constant. A distinct difference in the measured turbulent burning velocity at the same turbulence intensity is observed for two-component fuel mixtures having different addition rates of fuel, even the laminar burning velocities are approximately the same. The burning velocities of lean mixtures change almost constantly as the rate of addition changes, whereas the burning velocities of the rich mixtures show no such tendency. This trend can be explained qualitatively based on the mean local burning velocity, which is estimated by taking into account the preferential diffusion effect for each fuel component. In addition, a model of turbulent burning velocity proposed for single-component fuel mixtures may be applied to two-component fuel mixtures by considering the estimated mean local burning velocity of each fuel.

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

None

A system for removing components of a gaseous mixture is provided comprising: a reactor fluid containing vessel having conduits extending therefrom, aqueous fluid within the reactor, the fluid containing a ligand and a metal, and at least one reactive surface within the vessel coupled to a power source. A method for removing a component from a gaseous mixture is provided comprising exposing the gaseous mixture to a fluid containing a ligand and a reactive metal, the exposing chemically binding the component of the gaseous mixture to the ligand. A method of capturing a component of a gaseous mixture is providedmore » comprising: exposing the gaseous mixture to a fluid containing a ligand and a reactive metal, the exposing chemically binding the component of the gaseous mixture to the ligand, altering the oxidation state of the metal, the altering unbinding the component from the ligand, and capturing the component.« less

Development of reversible jump Markov Chain Monte Carlo algorithm in the Bayesian mixture modeling for microarray data in Indonesia

NASA Astrophysics Data System (ADS)

Astuti, Ani Budi; Iriawan, Nur; Irhamah, Kuswanto, Heri

2017-12-01

In the Bayesian mixture modeling requires stages the identification number of the most appropriate mixture components thus obtained mixture models fit the data through data driven concept. Reversible Jump Markov Chain Monte Carlo (RJMCMC) is a combination of the reversible jump (RJ) concept and the Markov Chain Monte Carlo (MCMC) concept used by some researchers to solve the problem of identifying the number of mixture components which are not known with certainty number. In its application, RJMCMC using the concept of the birth/death and the split-merge with six types of movement, that are w updating, θ updating, z updating, hyperparameter β updating, split-merge for components and birth/death from blank components. The development of the RJMCMC algorithm needs to be done according to the observed case. The purpose of this study is to know the performance of RJMCMC algorithm development in identifying the number of mixture components which are not known with certainty number in the Bayesian mixture modeling for microarray data in Indonesia. The results of this study represent that the concept RJMCMC algorithm development able to properly identify the number of mixture components in the Bayesian normal mixture model wherein the component mixture in the case of microarray data in Indonesia is not known for certain number.

Size matters in the water uptake and hygroscopic growth of atmospherically relevant multicomponent aerosol particles.

PubMed

Laskina, Olga; Morris, Holly S; Grandquist, Joshua R; Qin, Zhen; Stone, Elizabeth A; Tivanski, Alexei V; Grassian, Vicki H

2015-05-14

Understanding the interactions of water with atmospheric aerosols is crucial for determining the size, physical state, reactivity, and climate impacts of this important component of the Earth's atmosphere. Here we show that water uptake and hygroscopic growth of multicomponent, atmospherically relevant particles can be size dependent when comparing 100 nm versus ca. 6 μm sized particles. It was determined that particles composed of ammonium sulfate with succinic acid and of a mixture of chlorides typical of the marine environment show size-dependent hygroscopic behavior. Microscopic analysis of the distribution of components within the aerosol particles show that the size dependence is due to differences in the mixing state, that is, whether particles are homogeneously mixed or phase separated, for different sized particles. This morphology-dependent hygroscopicity has consequences for heterogeneous atmospheric chemistry as well as aerosol interactions with electromagnetic radiation and clouds.

Learning Modifies Odor Mixture Processing to Improve Detection of Relevant Components

PubMed Central

Chen, Jen-Yung; Marachlian, Emiliano; Assisi, Collins; Huerta, Ramon; Smith, Brian H.

2015-01-01

Honey bees have a rich repertoire of olfactory learning behaviors, and they therefore are an excellent model to study plasticity in olfactory circuits. Recent behavioral, physiological, and molecular evidence suggested that the antennal lobe, the first relay of the olfactory system in insects and analog to the olfactory bulb in vertebrates, is involved in associative and nonassociative olfactory learning. Here we use calcium imaging to reveal how responses across antennal lobe projection neurons change after association of an input odor with appetitive reinforcement. After appetitive conditioning to 1-hexanol, the representation of an odor mixture containing 1-hexanol becomes more similar to this odor and less similar to the background odor acetophenone. We then apply computational modeling to investigate how changes in synaptic connectivity can account for the observed plasticity. Our study suggests that experience-dependent modulation of inhibitory interactions in the antennal lobe aids perception of salient odor components mixed with behaviorally irrelevant background odors. PMID:25568113

Processing of odor mixtures in the zebrafish olfactory bulb.

PubMed

Tabor, Rico; Yaksi, Emre; Weislogel, Jan-Marek; Friedrich, Rainer W

2004-07-21

Components of odor mixtures often are not perceived individually, suggesting that neural representations of mixtures are not simple combinations of the representations of the components. We studied odor responses to binary mixtures of amino acids and food extracts at different processing stages in the olfactory bulb (OB) of zebrafish. Odor-evoked input to the OB was measured by imaging Ca2+ signals in afferents to olfactory glomeruli. Activity patterns evoked by mixtures were predictable within narrow limits from the component patterns, indicating that mixture interactions in the peripheral olfactory system are weak. OB output neurons, the mitral cells (MCs), were recorded extra- and intracellularly and responded to odors with stimulus-dependent temporal firing rate modulations. Responses to mixtures of amino acids often were dominated by one of the component responses. Responses to mixtures of food extracts, in contrast, were more distinct from both component responses. These results show that mixture interactions can result from processing in the OB. Moreover, our data indicate that mixture interactions in the OB become more pronounced with increasing overlap of input activity patterns evoked by the components. Emerging from these results are rules of mixture interactions that may explain behavioral data and provide a basis for understanding the processing of natural odor stimuli in the OB.

The nonlinear model for emergence of stable conditions in gas mixture in force field

NASA Astrophysics Data System (ADS)

Kalutskov, Oleg; Uvarova, Liudmila

2016-06-01

The case of M-component liquid evaporation from the straight cylindrical capillary into N - component gas mixture in presence of external forces was reviewed. It is assumed that the gas mixture is not ideal. The stable states in gas phase can be formed during the evaporation process for the certain model parameter valuesbecause of the mass transfer initial equationsnonlinearity. The critical concentrations of the resulting gas mixture components (the critical component concentrations at which the stable states occur in mixture) were determined mathematically for the case of single-component fluid evaporation into two-component atmosphere. It was concluded that this equilibrium concentration ratio of the mixture components can be achieved by external force influence on the mass transfer processes. It is one of the ways to create sustainable gas clusters that can be used effectively in modern nanotechnology.

Structural and chemical degradation mechanisms of pure YSZ and its components ZrO2 and Y2O3 in carbon-rich fuel gases.

PubMed

Köck, Eva-Maria; Kogler, Michaela; Götsch, Thomas; Klötzer, Bernhard; Penner, Simon

2016-05-25

Structural and chemical degradation mechanisms of metal-free yttria stabilized zirconia (YSZ-8, 8 mol% Y2O3 in ZrO2) in comparison to its pure oxidic components ZrO2 and Y2O3 have been studied in carbon-rich fuel gases with respect to coking/graphitization and (oxy)carbide formation. By combining operando electrochemical impedance spectroscopy (EIS), operando Fourier-transform infrared (FT-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS), the removal and suppression of CH4- and CO-induced carbon deposits and of those generated in more realistic fuel gas mixtures (syngas, mixtures of CH4 or CO with CO2 and H2O) was examined under SOFC-relevant conditions up to 1273 K and ambient pressures. Surface-near carbidization is a major problem already on the "isolated" (i.e. Nickel-free) cermet components, leading to irreversible changes of the conduction properties. Graphitic carbon deposition takes place already on the "isolated" oxides under sufficiently fuel-rich conditions, most pronounced in the pure gases CH4 and CO, but also significantly in fuel gas mixtures containing H2O and CO2. For YSZ, a comparative quantification of the total amount of deposited carbon in all gases and mixtures is provided and thus yields favorable and detrimental experimental approaches to suppress the carbon formation. In addition, the effectivity and reversibility of removal of the coke/graphite layers was comparably studied in the pure oxidants O2, CO2 and H2O and their effective contribution upon addition to the pure fuel gases CO and CH4 verified.

Effect of the addition of mixture of plant components on the mechanical properties of wheat bread

NASA Astrophysics Data System (ADS)

Wójcik, Monika; Dziki, Dariusz; Biernacka, Beata; Różyło, Renata; Miś, Antoni; Hassoon, Waleed H.

2017-10-01

Instrumental methods of measuring the mechanical properties of bread can be used to determine changes in the properties of it during storage, as well as to determine the effect of various additives on the bread texture. The aim of this study was to investigate the effect of the mixture of plant components on the physical properties of wheat bread. In particular, the mechanical properties of the crumb and crust were studied. A sensory evaluation of the end product was also performed. The mixture of plant components included: carob fiber, milled grain red quinoa and black oat (1:2:2) - added at 0, 5, 10, 15, 20, 25 % - into wheat flour. The results showed that the increase of the addition of the proposed additive significantly increased the water absorption of flour mixtures. Moreover, the use of the mixture of plant components above 5% resulted in the increase of bread volume and decrease of crumb density. Furthermore, the addition of the mixture of plant components significantly affected the mechanical properties of bread crumb. The hardness of crumb also decreased as a result of the mixture of plant components addition. The highest cohesiveness was obtained for bread with 10% of additive and the lowest for bread with 25% of mixture of plant components. Most importantly, the enrichment of wheat flour with the mixture of plant components significantly reduced the crust failure force and crust failure work. The results of sensory evaluation showed that the addition of the mixture of plant components of up to 10% had little effect on bread quality.

Recognition of the Component Odors in Mixtures

PubMed Central

Fletcher, Dane B; Hettinger, Thomas P

2017-01-01

Abstract Natural olfactory stimuli are volatile-chemical mixtures in which relative perceptual saliencies determine which odor-components are identified. Odor identification also depends on rapid selective adaptation, as shown for 4 odor stimuli in an earlier experimental simulation of natural conditions. Adapt-test pairs of mixtures of water-soluble, distinct odor stimuli with chemical features in common were studied. Identification decreased for adapted components but increased for unadapted mixture-suppressed components, showing compound identities were retained, not degraded to individual molecular features. Four additional odor stimuli, 1 with 2 perceptible odor notes, and an added “water-adapted” control tested whether this finding would generalize to other 4-compound sets. Selective adaptation of mixtures of the compounds (odors): 3 mM benzaldehyde (cherry), 5 mM maltol (caramel), 1 mM guaiacol (smoke), and 4 mM methyl anthranilate (grape-smoke) again reciprocally unmasked odors of mixture-suppressed components in 2-, 3-, and 4-component mixtures with 2 exceptions. The cherry note of “benzaldehyde” (itself) and the shared note of “methyl anthranilate and guaiacol” (together) were more readily identified. The pervasive mixture-component dominance and dynamic perceptual salience may be mediated through peripheral adaptation and central mutual inhibition of neural responses. Originating in individual olfactory receptor variants, it limits odor identification and provides analytic properties for momentary recognition of a few remaining mixture-components. PMID:28641388

Comparative toxicity of inorganic contaminants released by placer mining to early life stages of salmonids

USGS Publications Warehouse

Buhl, Kevin J.; Hamilton, Steven J.

1990-01-01

The acute toxicities of four trace inorganics associated with placer mining were determined, individually and in environmentally relevant mixtures, to early life stages of Arctic grayling (Thymallus arcticus) from Alaska and Montana, coho salmon (Oncorhynchus kitsutch) from Alaska and Washington, and rainbow trout (Oncorhynchus mykiss) from Montana. The descending rank order of toxicity to all species and life stages was copper > zinc > lead > arsenic. For each of the three species, sensitivity to the inorganics was greater in juveniles than in alvenins or in swim-up fry. Arctic grayling from Alaska were more sensitive than the other species tested, including Arctic grayling from Montana. For Arctic grayling, sensitivity to all four inorganics was significantly greater in swim-up fry from Alaska than in alevins from Montana, and sensitivity to arsenic and copper was significantly greater in juveniles from Alaska than in juveniles from Montana. In tests with environmentally relevant mixtures (based on ratios of concentrations measured in streams with placer mining) of these four inorganics, copper was identified as the major toxic component because it accounted for ⩾97% of the summed toxic units of the mixture, and an equitoxic mixture of these inorganics showed less-than-additive toxicity. Total and total recoverable copper concentrations reported in five Alaskan streams with active placer mines were higher than the acutely toxic concentrations, either individually or in mixtures, that the authors found to be acutely toxic to Arctic grayling and coho salmon from Alaska. However, caution should be used when comparing our results obtained in “clear” water to field situations, because speciation and toxicity of these inorganics may be altered in the presence of sediments suspended by placer mining activities.

Hierarchical Analytical Approaches for Unraveling the Composition of Proprietary Mixtures

EPA Pesticide Factsheets

The composition of commercial mixtures including pesticide inert ingredients, aircraft deicers, and aqueous film-forming foam (AFFF) formulations, and by analogy, fracking fluids, are proprietary. Quantitative analytical methodologies can only be developed for mixture components once their identities are known. Because proprietary mixtures may contain volatile and non-volatile components, a hierarchy of analytical methods is often required for the full identification of all proprietary mixture components.

Liquid class predictor for liquid handling of complex mixtures

DOEpatents

Seglke, Brent W [San Ramon, CA; Lekin, Timothy P [Livermore, CA

2008-12-09

A method of establishing liquid classes of complex mixtures for liquid handling equipment. The mixtures are composed of components and the equipment has equipment parameters. The first step comprises preparing a response curve for the components. The next step comprises using the response curve to prepare a response indicator for the mixtures. The next step comprises deriving a model that relates the components and the mixtures to establish the liquid classes.

Microsphere-Based Scaffolds Encapsulating Tricalcium Phosphate And Hydroxyapatite For Bone Regeneration

PubMed Central

Gupta, Vineet; Lyne, Dina V.; Barragan, Marilyn; Berkland, Cory J.; Detamore, Michael S.

2016-01-01

Bioceramic mixtures of tricalcium phosphate (TCP) and hydroxyapatite (HAp) are widely used for bone regeneration because of their excellent cytocompatibility, osteoconduction, and osteoinduction. Therefore, we hypothesized that incorporation of a mixture of TCP and HAp in microsphere-based scaffolds would enhance osteogenesis of rat bone marrow stromal cells (rBMSCs) compared to a positive control of scaffolds with encapsulated bone-morphogenic protein-2 (BMP-2). Poly(D,L-lactic-co-glycolic acid) (PLGA) microsphere-based scaffolds encapsulating TCP and HAp mixtures in two different ratios (7:3 and 1:1) were fabricated with the same net ceramic content (30 wt%) to evaluate how incorporation of these ceramic mixtures would affect the osteogenesis in rBMSCs. Encapsulation of TCP/HAp mixtures impacted microsphere morphologies and the compressive moduli of the scaffolds. Additionally, TCP/HAp mixtures enhanced the end-point secretion of extracellular matrix (ECM) components relevant to bone tissue compared to the “blank” (PLGA-only) microsphere-based scaffolds as evidenced by the biochemical, gene expression, histology, and immunohistochemical characterization. Moreover, the TCP/HAp mixture groups even surpassed the BMP-2 positive control group in some instances in terms of matrix synthesis and gene expression. Lastly, gene expression data suggested that the rBMSCs responded differently to different TCP/HAp ratios presented to them. Altogether, it can be concluded that TCP/HAp mixtures stimulated the differentiation of rBMSCs toward an osteoblastic phenotype, and therefore may be beneficial in gradient microsphere-based scaffolds for osteochondral regeneration. PMID:27272903

Process for the separation of components from gas mixtures

DOEpatents

Merriman, J.R.; Pashley, J.H.; Stephenson, M.J.; Dunthorn, D.I.

1973-10-01

A process for the removal, from gaseous mixtures of a desired component selected from oxygen, iodine, methyl iodide, and lower oxides of carbon, nitrogen, and sulfur is described. The gaseous mixture is contacted with a liquid fluorocarbon in an absorption zone maintained at superatmospheric pressure to preferentially absorb the desired component in the fluorocarbon. Unabsorbed constituents of the gaseous mixture are withdrawn from the absorption zone. Liquid fluorocarbon enriched in the desired component is withdrawn separately from the zone, following which the desired component is recovered from the fluorocarbon absorbent. (Official Gazette)

Impact of chemical proportions on the acute neurotoxicity of a mixture of seven carbamates in preweanling and adult rats.

PubMed

Moser, Virginia C; Padilla, Stephanie; Simmons, Jane Ellen; Haber, Lynne T; Hertzberg, Richard C

2012-09-01

Statistical design and environmental relevance are important aspects of studies of chemical mixtures, such as pesticides. We used a dose-additivity model to test experimentally the default assumptions of dose additivity for two mixtures of seven N-methylcarbamates (carbaryl, carbofuran, formetanate, methomyl, methiocarb, oxamyl, and propoxur). The best-fitting models were selected for the single-chemical dose-response data and used to develop a combined prediction model, which was then compared with the experimental mixture data. We evaluated behavioral (motor activity) and cholinesterase (ChE)-inhibitory (brain, red blood cells) outcomes at the time of peak acute effects following oral gavage in adult and preweanling (17 days old) Long-Evans male rats. The mixtures varied only in their mixing ratios. In the relative potency mixture, proportions of each carbamate were set at equitoxic component doses. A California environmental mixture was based on the 2005 sales of each carbamate in California. In adult rats, the relative potency mixture showed dose additivity for red blood cell ChE and motor activity, and brain ChE inhibition showed a modest greater-than additive (synergistic) response, but only at a middle dose. In rat pups, the relative potency mixture was either dose-additive (brain ChE inhibition, motor activity) or slightly less-than additive (red blood cell ChE inhibition). On the other hand, at both ages, the environmental mixture showed greater-than additive responses on all three endpoints, with significant deviations from predicted at most to all doses tested. Thus, we observed different interactive properties for different mixing ratios of these chemicals. These approaches for studying pesticide mixtures can improve evaluations of potential toxicity under varying experimental conditions that may mimic human exposures.

Protein binding of isofluorophate in vivo after coexposure to multiple chemicals.

PubMed Central

Vogel, John S; Keating, Garrett A; Buchholz, Bruce A

2002-01-01

Full toxicologic profiles of chemical mixtures, including dose-response extrapolations to realistic exposures, is a prohibitive analytical problem, even for a restricted class of chemicals. We present an approach to probing in vivo interactions of pesticide mixtures at relevant low doses using a monitor compound to report the response of biochemical pathways shared by mixture components. We use accelerator mass spectrometry (AMS) to quantify [14C]-diisopropylfluorophosphate as a tracer at attomole levels with 1-5% precision after coexposures to parathion (PTN), permethrin (PER), and pyridostigmine bromide separately and in conjunction. Pyridostigmine shows an overall protective effect against tracer binding in plasma, red blood cells, muscle, and brain that is not explained as competitive protein binding. PTN and PER induce a significant 25-30% increase in the amount of tracer reaching the brain with or without pyridostigmine. The sensitivity of AMS for isotope-labeled tracer compounds can be used to probe the physiologic responses of specific biochemical pathways to multiple compound exposures. PMID:12634135

A Just-in-Time Learning based Monitoring and Classification Method for Hyper/Hypocalcemia Diagnosis.

PubMed

Peng, Xin; Tang, Yang; He, Wangli; Du, Wenli; Qian, Feng

2017-01-20

This study focuses on the classification and pathological status monitoring of hyper/hypo-calcemia in the calcium regulatory system. By utilizing the Independent Component Analysis (ICA) mixture model, samples from healthy patients are collected, diagnosed, and subsequently classified according to their underlying behaviors, characteristics, and mechanisms. Then, a Just-in-Time Learning (JITL) has been employed in order to estimate the diseased status dynamically. In terms of JITL, for the purpose of the construction of an appropriate similarity index to identify relevant datasets, a novel similarity index based on the ICA mixture model is proposed in this paper to improve online model quality. The validity and effectiveness of the proposed approach have been demonstrated by applying it to the calcium regulatory system under various hypocalcemic and hypercalcemic diseased conditions.

Simultaneous determination of intestinal permeability and potential drug interactions of complex mixtures using Caco-2 cells and high-resolution mass spectrometry: Studies with Rauwolfia serpentina extract.

PubMed

Flynn, Thomas J; Vohra, Sanah N

2018-06-25

Caco-2 cells are a commonly used model for estimating the intestinal bioavailability of single chemical entity pharmaceuticals. Caco-2 cells, when induced with calcitriol, also express other biological functions such as phase I (CYP) and phase II (glucuronosyltransferases) drug metabolizing enzymes which are relevant to drug-supplement interactions. Intestinal bioavailability is an important factor in the overall safety assessment of products consumed orally. Foods, including herbal dietary supplements, are complex substances with multiple chemical components. Because of potential interactions between components of complex mixtures, more reliable safety assessments can be obtained by studying the commercial products "as consumed" rather than by testing individual chemical components one at a time. The present study evaluated the apparent intestinal permeability (P app ) of a model herbal extract, Rauwolfia serpentina, using both whole plant extracts and the individual purified Rauwolfia alkaloids. All test compounds, endpoint substrates, and their metabolites were quantified using liquid chromatography and high-resolution mass spectrometry. The P app values for individual Rauwolfia alkaloids were comparable whether measured individually or as components of the complete extract. Both Rauwolfia extract and all individual Rauwolfia alkaloids except yohimbine inhibited CYP3A4 activity (midazolam 1'-hydroxylation). Both Rauwolfia extract and all individual Rauwolfia alkaloids except corynanthine and reserpic acid significantly increased glucuronosyltransferase activity (glucuronidation of 4-methylumbelliferone). The positive control, ketoconazole, significantly inhibited both CYP3A4 and glucuronosyltransferase activities. These findings suggest that the Caco-2 assay is capable of simultaneously identifying both bioavailability and potentially hazardous intestinal drug-supplement interactions in complex mixtures. Published by Elsevier B.V.

Supercritical separation process for complex organic mixtures

DOEpatents

Chum, Helena L.; Filardo, Giuseppe

1990-01-01

A process is disclosed for separating low molecular weight components from complex aqueous organic mixtures. The process includes preparing a separation solution of supercritical carbon dioxide with an effective amount of an entrainer to modify the solvation power of the supercritical carbon dioxide and extract preselected low molecular weight components. The separation solution is maintained at a temperature of at least about 70.degree. C. and a pressure of at least about 1,500 psi. The separation solution is then contacted with the organic mixtures while maintaining the temperature and pressure as above until the mixtures and solution reach equilibrium to extract the preselected low molecular weight components from the organic mixtures. Finally, the entrainer/extracted components portion of the equilibrium mixture is isolated from the separation solution.

An odorant congruent with a colour cue is selectively perceived in an odour mixture.

PubMed

Arao, Mari; Suzuki, Maya; Katayama, Jun'ich; Akihiro, Yagi

2012-01-01

Odour identification can be influenced by colour cues. This study examined the mechanism underlying this colour context effect. We hypothesised that a specific odour component congruent with a colour would be selectively perceived in preference to another odour component in a binary odour mixture. We used a ratio estimation method under two colour conditions, a binary odour mixture (experiment 1) and single chemicals presented individually (experiment 2). Each colour was congruent with one of the odour components. Participants judged the perceived mixture ratio in each odour container on which a colour patch was pasted. An influence of colour was not observed when the odour stimulus did not contain the odour component congruent with the colour (experiment 2); however, the odour component congruent with the colour was perceived as more dominant when the odour stimulus did contain the colour-congruent odorant (experiment 1). This pattern indicates that a colour-congruent odour component is selectively perceived in an odour mixture. This finding suggests that colours can enhance the perceptual representation of the colour-associated component in an odour mixture.

Differential effects of a complex organochlorine mixture on the proliferation of breast cancer cell lines

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

Aube, Michel, E-mail: 4aubem@videotron.ca; Larochelle, Christian, E-mail: christian.larochelle@inspq.qc.ca; Ayotte, Pierre, E-mail: pierre.ayotte@inspq.qc.ca

2011-04-15

Organochlorine compounds (OCs) are a group of persistent chemicals that accumulate in fatty tissues with age. Although OCs has been tested individually for their capacity to induce breast cancer cell proliferation, few studies examined the effect of complex mixtures that comprise compounds frequently detected in the serum of women. We constituted such an OC mixture containing 15 different components in environmentally relevant proportions and assessed its proliferative effects in four breast cancer cell lines (MCF-7, T47D, CAMA-1, MDAMB231) and in non-cancerous CV-1 cells. We also determined the capacity of the mixture to modulate cell cycle stage of breast cancer cellsmore » and to induce estrogenic and antiandrogenic effects using gene reporter assays. We observed that low concentrations of the mixture (100x10{sup 3} and 50x10{sup 3} dilutions) stimulated the proliferation of MCF-7 cells while higher concentrations (10x10{sup 3} and 5x10{sup 3} dilutions) had the opposite effect. In contrast, the mixture inhibited the proliferation of non-hormone-dependent cell lines. The mixture significantly increased the number of MCF-7 cells entering the S phase, an effect that was blocked by the antiestrogen ICI 182,780. Low concentrations of the mixture also caused an increase in CAMA-1 cell proliferation but only in the presence estradiol and dihydrotestosterone (p<0.05 at the 50x10{sup 3} dilution). DDT analogs and polychlorinated biphenyls all had the capacity to stimulate the proliferation of CAMA-1 cells in the presence of sex steroids. Reporter gene assays further revealed that the mixture and several of its constituents (DDT analogs, aldrin, dieldrin, {beta}-hexachlorocyclohexane, toxaphene) induced estrogenic effects, whereas the mixture and several components (DDT analogs, aldrin, dieldrin and PCBs) inhibited the androgen signaling pathway. Our results indicate that the complex OC mixture increases the proliferation of MCF-7 cells due to its estrogenic potential. The proliferative effect of the mixture on CAMA-1 cells in the presence of sex steroids appears mostly due to the antiandrogenic properties of p,p'-DDE, a major constituent of the mixture. Other mixtures of contaminants that include emerging compounds of interest such as brominated flame retardants and perfluoroalkyl compounds should be tested for their capacity to induce breast cancer cell proliferation. - Research highlights: {yields} We studied effects of a complex organochlorine mixture on breast cancer cell growth. {yields} Weak xenoestrogens in the mixture stimulated the proliferation of MCF-7 cells. {yields} Antiandrogens increased the proliferation CAMA-1 cells grown with sex steroids. {yields} High concentrations of the mixture decreased the proliferation of all cell lines.« less

Electro-olfactogram and multiunit olfactory receptor responses to binary and trinary mixtures of amino acids in the channel catfish, Ictalurus punctatus

PubMed Central

1989-01-01

In vivo electrophysiological recordings from populations of olfactory receptor neurons in the channel catfish, Ictalurus punctatus, clearly showed that responses to binary and trinary mixtures of amino acids were predictable with knowledge obtained from previous cross-adaptation studies of the relative independence of the respective binding sites of the component stimuli. All component stimuli, from which equal aliquots were drawn to form the mixtures, were adjusted in concentration to provide for approximately equal response magnitudes. The magnitude of the response to a mixture whose component amino acids showed significant cross-reactivity was equivalent to the response to any single component used to form that mixture. A mixture whose component amino acids showed minimal cross-adaptation produced a significantly larger relative response than a mixture whose components exhibited considerable cross-reactivity. This larger response approached the sum of the responses to the individual component amino acids tested at the resulting concentrations in the mixture, even though olfactory receptor dose-response functions for amino acids in this species are characterized by extreme sensory compression (i.e., successive concentration increments produce progressively smaller physiological responses). Thus, the present study indicates that the response to sensory stimulation of olfactory receptor sites is more enhanced by the activation of different receptor site types than by stimulus interaction at a single site type. PMID:2703818

Effects of an environmentally-relevant mixture of pyrethroid insecticides on spontaneous activity in primary cortical networks on microelectrode arrays.

PubMed

Johnstone, Andrew F M; Strickland, Jenna D; Crofton, Kevin M; Gennings, Chris; Shafer, Timothy J

2017-05-01

Pyrethroid insecticides exert their insecticidal and toxicological effects primarily by disrupting voltage-gated sodium channel (VGSC) function, resulting in altered neuronal excitability. Numerous studies of individual pyrethroids have characterized effects on mammalian VGSC function and neuronal excitability, yet studies examining effects of complex pyrethroid mixtures in mammalian neurons, especially in environmentally relevant mixture ratios, are limited. In the present study, concentration-response functions were characterized for five pyrethroids (permethrin, deltamethrin, cypermethrin, β-cyfluthrin and esfenvalerate) in an in vitro preparation containing cortical neurons and glia. As a metric of neuronal network activity, spontaneous mean network firing rates (MFR) were measured using microelectorde arrays (MEAs). In addition, the effect of a complex and exposure relevant mixture of the five pyrethroids (containing 52% permethrin, 28.8% cypermethrin, 12.9% β-cyfluthrin, 3.4% deltamethrin and 2.7% esfenvalerate) was also measured. Data were modeled to determine whether effects of the pyrethroid mixture were predicted by dose-addition. At concentrations up to 10μM, all compounds except permethrin reduced MFR. Deltamethrin and β-cyfluthrin were the most potent and reduced MFR by as much as 60 and 50%, respectively, while cypermethrin and esfenvalerate were of approximately equal potency and reduced MFR by only ∼20% at the highest concentration. Permethrin caused small (∼24% maximum), concentration-dependent increases in MFR. Effects of the environmentally relevant mixture did not depart from the prediction of dose-addition. These data demonstrate that an environmentally relevant mixture caused dose-additive effects on spontaneous neuronal network activity in vitro, and is consistent with other in vitro and in vivo assessments of pyrethroid mixtures. Published by Elsevier B.V.

Supercritical separation process for complex organic mixtures

DOEpatents

Chum, H.L.; Filardo, G.

1990-10-23

A process is disclosed for separating low molecular weight components from complex aqueous organic mixtures. The process includes preparing a separation solution of supercritical carbon dioxide with an effective amount of an entrainer to modify the solvation power of the supercritical carbon dioxide and extract preselected low molecular weight components. The separation solution is maintained at a temperature of at least about 70 C and a pressure of at least about 1,500 psi. The separation solution is then contacted with the organic mixtures while maintaining the temperature and pressure as above until the mixtures and solution reach equilibrium to extract the preselected low molecular weight components from the organic mixtures. Finally, the entrainer/extracted components portion of the equilibrium mixture is isolated from the separation solution. 1 fig.

Recognition by Rats of Binary Taste Solutions and Their Components.

PubMed

Katagawa, Yoshihisa; Yasuo, Toshiaki; Suwabe, Takeshi; Yamamura, Tomoki; Gen, Keika; Sako, Noritaka

2016-09-13

This behavioral study investigated how rats conditioned to binary mixtures of preferred and aversive taste stimuli, respectively, responded to the individual components in a conditioned taste aversion (CTA) paradigm. The preference of stimuli was determined based on the initial results of 2 bottle preference test. The preferred stimuli included 5mM sodium saccharin (Sacc), 0.03M NaCl (Na), 0.1M Na, 5mM Sacc + 0.03M Na, and 5mM Sacc + 0.2mM quinine hydrochloride (Q), whereas the aversive stimuli tested were 1.0M Na, 0.2mM Q, 0.3mM Q, 5mM Sacc + 1.0M Na, and 5mM Sacc + 0.3mM Q. In CTA tests where LiCl was the unconditioned stimulus, the number of licks to the preferred binary mixtures and to all tested preferred components were significantly less than in control rats. No significant difference resulted between the number of licks to the aversive binary mixtures or to all tested aversive components. However, when rats pre-exposed to the aversive components contained of the aversive binary mixtures were conditioned to these mixtures, the number of licks to all the tested stimuli was significantly less than in controls. Rats conditioned to components of the aversive binary mixtures generalized to the binary mixtures containing those components. These results suggest that rats recognize and remember preferred and aversive taste mixtures as well as the preferred and aversive components of the binary mixtures, and that pre-exposure before CTA is an available method to study the recognition of aversive taste stimuli. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

MODELING GALACTIC EXTINCTION WITH DUST AND 'REAL' POLYCYCLIC AROMATIC HYDROCARBONS

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

Mulas, Giacomo; Casu, Silvia; Cecchi-Pestellini, Cesare

We investigate the remarkable apparent variety of galactic extinction curves by modeling extinction profiles with core-mantle grains and a collection of single polycyclic aromatic hydrocarbons. Our aim is to translate a synthetic description of dust into physically well-grounded building blocks through the analysis of a statistically relevant sample of different extinction curves. All different flavors of observed extinction curves, ranging from the average galactic extinction curve to virtually 'bumpless' profiles, can be described by the present model. We prove that a mixture of a relatively small number (54 species in 4 charge states each) of polycyclic aromatic hydrocarbons can reproducemore » the features of the extinction curve in the ultraviolet, dismissing an old objection to the contribution of polycyclic aromatic hydrocarbons to the interstellar extinction curve. Despite the large number of free parameters (at most the 54 Multiplication-Sign 4 column densities of each species in each ionization state included in the molecular ensemble plus the 9 parameters defining the physical properties of classical particles), we can strongly constrain some physically relevant properties such as the total number of C atoms in all species and the mean charge of the mixture. Such properties are found to be largely independent of the adopted dust model whose variation provides effects that are orthogonal to those brought about by the molecular component. Finally, the fitting procedure, together with some physical sense, suggests (but does not require) the presence of an additional component of chemically different very small carbonaceous grains.« less

CHANGES IN GENE EXPRESSION PROFILE FOLLOWING SHORT-TERM EXPOSURE TO AN ENVIRONMENTALLY RELEVANT MIXTURE OF PHAHS

EPA Science Inventory

Changes in gene expression profile following short-term exposure to an environmentally relevant mixture of PHAHs
Polyhalogenated aromatic hydrocarbons (PHAH) including, polychlorinated biphenyls (PCBs), polychlorinated dibenzodioxins (PCDDS) and polychlorinated dibenzofurans...

Evaluating the similarity of complex drinking-water disinfection by-product mixtures: overview of the issues.

PubMed

Rice, Glenn E; Teuschler, Linda K; Bull, Richard J; Simmons, Jane E; Feder, Paul I

2009-01-01

Humans are exposed daily to complex mixtures of environmental chemical contaminants, which arise as releases from sources such as engineering procedures, degradation processes, and emissions from mobile or stationary sources. When dose-response data are available for the actual environmental mixture to which individuals are exposed (i.e., the mixture of concern), these data provide the best information for dose-response assessment of the mixture. When suitable data on the mixture itself are not available, surrogate data might be used from a sufficiently similar mixture or a group of similar mixtures. Consequently, the determination of whether the mixture of concern is "sufficiently similar" to a tested mixture or a group of tested mixtures is central to the use of whole mixture methods. This article provides an overview for a series of companion articles whose purpose is to develop a set of biostatistical, chemical, and toxicological criteria and approaches for evaluating the similarity of drinking-water disinfection by-product (DBPs) complex mixtures. Together, the five articles in this series serve as a case study whose techniques will be relevant to assessing similarity for other classes of complex mixtures of environmental chemicals. Schenck et al. (2009) describe the chemistry and mutagenicity of a set of DBP mixtures concentrated from five different drinking-water treatment plants. Bull et al. (2009a, 2009b) describe how the variables that impact the formation of DBP affect the chemical composition and, subsequently, the expected toxicity of the mixture. Feder et al. (2009a, 2009b) evaluate the similarity of DBP mixture concentrates by applying two biostatistical approaches, principal components analysis, and a nonparametric "bootstrap" analysis. Important factors for determining sufficient similarity of DBP mixtures found in this research include disinfectant used; source water characteristics, including the concentrations of bromide and total organic carbon; concentrations and proportions of individual DBPs with known toxicity data on the same endpoint; magnitude of the unidentified fraction of total organic halides; similar toxicity outcomes for whole mixture testing (e.g., mutagenicity); and summary chemical measures such as total trihalomethanes, total haloacetic acids, total haloacetonitriles, and the levels of bromide incorporation in the DBP classes.

Detection of mastitis in dairy cattle by use of mixture models for repeated somatic cell scores: a Bayesian approach via Gibbs sampling.

PubMed

Odegård, J; Jensen, J; Madsen, P; Gianola, D; Klemetsdal, G; Heringstad, B

2003-11-01

The distribution of somatic cell scores could be regarded as a mixture of at least two components depending on a cow's udder health status. A heteroscedastic two-component Bayesian normal mixture model with random effects was developed and implemented via Gibbs sampling. The model was evaluated using datasets consisting of simulated somatic cell score records. Somatic cell score was simulated as a mixture representing two alternative udder health statuses ("healthy" or "diseased"). Animals were assigned randomly to the two components according to the probability of group membership (Pm). Random effects (additive genetic and permanent environment), when included, had identical distributions across mixture components. Posterior probabilities of putative mastitis were estimated for all observations, and model adequacy was evaluated using measures of sensitivity, specificity, and posterior probability of misclassification. Fitting different residual variances in the two mixture components caused some bias in estimation of parameters. When the components were difficult to disentangle, so were their residual variances, causing bias in estimation of Pm and of location parameters of the two underlying distributions. When all variance components were identical across mixture components, the mixture model analyses returned parameter estimates essentially without bias and with a high degree of precision. Including random effects in the model increased the probability of correct classification substantially. No sizable differences in probability of correct classification were found between models in which a single cow effect (ignoring relationships) was fitted and models where this effect was split into genetic and permanent environmental components, utilizing relationship information. When genetic and permanent environmental effects were fitted, the between-replicate variance of estimates of posterior means was smaller because the model accounted for random genetic drift.

Kirkwood–Buff integrals for ideal solutions

PubMed Central

Ploetz, Elizabeth A.; Bentenitis, Nikolaos; Smith, Paul E.

2010-01-01

The Kirkwood–Buff (KB) theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions represent a useful reference for understanding the properties of real solutions. Here, we derive expressions for the KB integrals, the central components of KB theory, in ideal solutions of any number of components corresponding to the three main concentration scales. The results are illustrated by use of molecular dynamics simulations for two binary solutions mixtures, benzene with toluene, and methanethiol with dimethylsulfide, which closely approach ideal behavior, and a binary mixture of benzene and methanol which is nonideal. Simulations of a quaternary mixture containing benzene, toluene, methanethiol, and dimethylsulfide suggest this system displays ideal behavior and that ideal behavior is not limited to mixtures containing a small number of components. PMID:20441282

Domain Nucleation Rates and Interfacial Line Tensions in Supported Bilayers of Ternary Mixtures Containing Galactosylceramide

PubMed Central

Blanchette, Craig D.; Lin, Wan-Chen; Orme, Christine A.; Ratto, Timothy V.; Longo, Marjorie L.

2008-01-01

Domains within the plane of the plasma membrane, referred to as membrane rafts, have been a topic of considerable interest in the field of membrane biophysics. Although model membrane systems have been used extensively to study lipid phase behavior as it relates to the existence of rafts, very little work has focused on either the initial stage of lipid domain nucleation, or the relevant physical parameters such as temperature and interfacial line tension which control nucleation. In this work, we utilize a method in which the kinetic process of lipid domain nucleation is imaged by atomic force microscopy and modeled using classical theory of nucleation to map interfacial line tension in ternary lipid mixtures. These mixtures consist of a fluid phase lipid component (1,2-dilauroyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, or 1,2-dioleoyl-sn-glycero-3-phosphocholine), a solid phase component (galactosylceramide), and cholesterol. Interfacial line tension measurements of galactosylceramide-rich domains track with our previously measured area/perimeter ratios and height mismatches measured here. Line tension also follows known trends in cholesterol interactions and partitioning, as we observed previously with area/perimeter ratios. Our line tension measurements are discussed in combination with recent line tension measurements to address line tension regulation by cholesterol and the dynamic nature of membrane rafts. PMID:18065459

Shrinkage simplex-centroid designs for a quadratic mixture model

NASA Astrophysics Data System (ADS)

Hasan, Taha; Ali, Sajid; Ahmed, Munir

2018-03-01

A simplex-centroid design for q mixture components comprises of all possible subsets of the q components, present in equal proportions. The design does not contain full mixture blends except the overall centroid. In real-life situations, all mixture blends comprise of at least a minimum proportion of each component. Here, we introduce simplex-centroid designs which contain complete blends but with some loss in D-efficiency and stability in G-efficiency. We call such designs as shrinkage simplex-centroid designs. Furthermore, we use the proposed designs to generate component-amount designs by their projection.

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

NASA Astrophysics Data System (ADS)

Pfrang, C.; Shiraiwa, M.; Pöschl, U.

2011-04-01

Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles representative of atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant time scales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

Chemical ageing and transformation of diffusivity in semi-solid multi-component organic aerosol particles

NASA Astrophysics Data System (ADS)

Pfrang, C.; Shiraiwa, M.; Pöschl, U.

2011-07-01

Recent experimental evidence underlines the importance of reduced diffusivity in amorphous semi-solid or glassy atmospheric aerosols. This paper investigates the impact of diffusivity on the ageing of multi-component reactive organic particles approximating atmospheric cooking aerosols. We apply and extend the recently developed KM-SUB model in a study of a 12-component mixture containing oleic and palmitoleic acids. We demonstrate that changes in the diffusivity may explain the evolution of chemical loss rates in ageing semi-solid particles, and we resolve surface and bulk processes under transient reaction conditions considering diffusivities altered by oligomerisation. This new model treatment allows prediction of the ageing of mixed organic multi-component aerosols over atmospherically relevant timescales and conditions. We illustrate the impact of changing diffusivity on the chemical half-life of reactive components in semi-solid particles, and we demonstrate how solidification and crust formation at the particle surface can affect the chemical transformation of organic aerosols.

Evaluate the contribution of the mixture components on the longevity and performance of FC-5.

DOT National Transportation Integrated Search

2014-05-01

The focus of the project was to evaluate how to improve the longevity of FDOTs FC-5 mixtures. In particular, what FC-5 mixture : components have the greatest impact on improving the cracking and durability of the FC-5 mixture. The data mining of F...

Gas mixtures for gas-filled radiation detectors

DOEpatents

Christophorou, Loucas G.; McCorkle, Dennis L.; Maxey, David V.; Carter, James G.

1982-01-05

Improved binary and ternary gas mixtures for gas-filled radiation detectors are provided. The components are chosen on the basis of the principle that the first component is one molecular gas or mixture of two molecular gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a noble gas having a very small cross section at and below about 1.0 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electric field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

Gas mixtures for gas-filled particle detectors

DOEpatents

Christophorou, Loucas G.; McCorkle, Dennis L.; Maxey, David V.; Carter, James G.

1980-01-01

Improved binary and tertiary gas mixtures for gas-filled particle detectors are provided. The components are chosen on the basis of the principle that the first component is one gas or mixture of two gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a gas (Ar) having a very small cross section at and below aout 0.5 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electron field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

Improved gas mixtures for gas-filled radiation detectors

DOEpatents

Christophorou, L.G.; McCorkle, D.L.; Maxey, D.V.; Carter, J.G.

1980-03-28

Improved binary and ternary gas mixtures for gas-filled radiation detectors are provided. The components are chosen on the basis of the principle that the first component is one molecular gas or mixture of two molecular gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a noble gas having a very small cross section at and below about 1.0 eV, whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electric field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

Improved gas mixtures for gas-filled particle detectors

DOEpatents

Christophorou, L.G.; McCorkle, D.L.; Maxey, D.V.; Carter, J.G.

Improved binary and tertiary gas mixture for gas-filled particle detectors are provided. The components are chosen on the basis of the principle that the first component is one gas or mixture of two gases having a large electron scattering cross section at energies of about 0.5 eV and higher, and the second component is a gas (Ar) having a very small cross section at and below about 0.5 eV; whereby fast electrons in the gaseous mixture are slowed into the energy range of about 0.5 eV where the cross section for the mixture is small and hence the electron mean free path is large. The reduction in both the cross section and the electron energy results in an increase in the drift velocity of the electrons in the gas mixtures over that for the separate components for a range of E/P (pressure-reduced electron field) values. Several gas mixtures are provided that provide faster response in gas-filled detectors for convenient E/P ranges as compared with conventional gas mixtures.

Epidemiologic evidence for asthma and exposure to air toxics: linkages between occupational, indoor, and community air pollution research.

PubMed Central

Delfino, Ralph J

2002-01-01

Outdoor ambient air pollutant exposures in communities are relevant to the acute exacerbation and possibly the onset of asthma. However, the complexity of pollutant mixtures and etiologic heterogeneity of asthma has made it difficult to identify causal components in those mixtures. Occupational exposures associated with asthma may yield clues to causal components in ambient air pollution because such exposures are often identifiable as single-chemical agents (e.g., metal compounds). However, translating occupational to community exposure-response relationships is limited. Of the air toxics found to cause occupational asthma, only formaldehyde has been frequently investigated in epidemiologic studies of allergic respiratory responses to indoor air, where general consistency can be shown despite lower ambient exposures. The specific volatile organic compounds (VOCs) identified in association with occupational asthma are generally not the same as those in studies showing respiratory effects of VOC mixtures on nonoccupational adult and pediatric asthma. In addition, experimental evidence indicates that airborne polycyclic aromatic hydrocarbon (PAH) exposures linked to diesel exhaust particles (DEPs) have proinflammatory effects on airways, but there is insufficient supporting evidence from the occupational literature of effects of DEPs on asthma or lung function. In contrast, nonoccupational epidemiologic studies have frequently shown associations between allergic responses or asthma with exposures to ambient air pollutant mixtures with PAH components, including black smoke, high home or school traffic density (particularly truck traffic), and environmental tobacco smoke. Other particle-phase and gaseous co-pollutants are likely causal in these associations as well. Epidemiologic research on the relationship of both asthma onset and exacerbation to air pollution is needed to disentangle effects of air toxics from monitored criteria air pollutants such as particle mass. Community studies should focus on air toxics expected to have adverse respiratory effects based on biological mechanisms, particularly irritant and immunological pathways to asthma onset and exacerbation. PMID:12194890

The scent of mixtures: rules of odour processing in ants

PubMed Central

Perez, Margot; Giurfa, Martin; d'Ettorre, Patrizia

2015-01-01

Natural odours are complex blends of numerous components. Understanding how animals perceive odour mixtures is central to multiple disciplines. Here we focused on carpenter ants, which rely on odours in various behavioural contexts. We studied overshadowing, a phenomenon that occurs when animals having learnt a binary mixture respond less to one component than to the other, and less than when this component was learnt alone. Ants were trained individually with alcohols and aldehydes varying in carbon-chain length, either as single odours or binary mixtures. They were then tested with the mixture and the components. Overshadowing resulted from the interaction between chain length and functional group: alcohols overshadowed aldehydes, and longer chain lengths overshadowed shorter ones; yet, combinations of these factors could cancel each other and suppress overshadowing. Our results show how ants treat binary olfactory mixtures and set the basis for predictive analyses of odour perception in insects. PMID:25726692

Nanomechanical characterization of heterogeneous and hierarchical biomaterials and tissues using nanoindentation: the role of finite mixture models.

PubMed

Zadpoor, Amir A

2015-03-01

Mechanical characterization of biological tissues and biomaterials at the nano-scale is often performed using nanoindentation experiments. The different constituents of the characterized materials will then appear in the histogram that shows the probability of measuring a certain range of mechanical properties. An objective technique is needed to separate the probability distributions that are mixed together in such a histogram. In this paper, finite mixture models (FMMs) are proposed as a tool capable of performing such types of analysis. Finite Gaussian mixture models assume that the measured probability distribution is a weighted combination of a finite number of Gaussian distributions with separate mean and standard deviation values. Dedicated optimization algorithms are available for fitting such a weighted mixture model to experimental data. Moreover, certain objective criteria are available to determine the optimum number of Gaussian distributions. In this paper, FMMs are used for interpreting the probability distribution functions representing the distributions of the elastic moduli of osteoarthritic human cartilage and co-polymeric microspheres. As for cartilage experiments, FMMs indicate that at least three mixture components are needed for describing the measured histogram. While the mechanical properties of the softer mixture components, often assumed to be associated with Glycosaminoglycans, were found to be more or less constant regardless of whether two or three mixture components were used, those of the second mixture component (i.e. collagen network) considerably changed depending on the number of mixture components. Regarding the co-polymeric microspheres, the optimum number of mixture components estimated by the FMM theory, i.e. 3, nicely matches the number of co-polymeric components used in the structure of the polymer. The computer programs used for the presented analyses are made freely available online for other researchers to use. Copyright © 2014 Elsevier B.V. All rights reserved.

COMPONENT-BASED AND WHOLE-MIXTURE ASSESSMENTS IN ADDRESSING THE UNIDENTIFIED FRACTION OF COMPLEX MIXTURES: DRINKING WATER AS AN EXAMPLE

EPA Science Inventory

Component-Based and Whole-Mixtures Assessments in Addressing the Unidentified Fraction of Complex Mixtures: Drinking Water as an Example

J. E. Simmons; L. K. Teuschler; C. Gennings; T. F. Speth; S. D. Richardson; R. J. Miltner; M. G. Narotsky; K. D. Schenck; G. Rice

A further component analysis for illicit drugs mixtures with THz-TDS

NASA Astrophysics Data System (ADS)

Xiong, Wei; Shen, Jingling; He, Ting; Pan, Rui

2009-07-01

A new method for quantitative analysis of mixtures of illicit drugs with THz time domain spectroscopy was proposed and verified experimentally. In traditional method we need fingerprints of all the pure chemical components. In practical as only the objective components in a mixture and their absorption features are known, it is necessary and important to present a more practical technique for the detection and identification. Our new method of quantitatively inspect of the mixtures of illicit drugs is developed by using derivative spectrum. In this method, the ratio of objective components in a mixture can be obtained on the assumption that all objective components in the mixture and their absorption features are known but the unknown components are not needed. Then methamphetamine and flour, a illicit drug and a common adulterant, were selected for our experiment. The experimental result verified the effectiveness of the method, which suggested that it could be an effective method for quantitative identification of illicit drugs. This THz spectroscopy technique is great significant in the real-world applications of illicit drugs quantitative analysis. It could be an effective method in the field of security and pharmaceuticals inspection.

Simulation of mixture microstructures via particle packing models and their direct comparison with real mixtures

NASA Astrophysics Data System (ADS)

Gulliver, Eric A.

The objective of this thesis to identify and develop techniques providing direct comparison between simulated and real packed particle mixture microstructures containing submicron-sized particles. This entailed devising techniques for simulating powder mixtures, producing real mixtures with known powder characteristics, sectioning real mixtures, interrogating mixture cross-sections, evaluating and quantifying the mixture interrogation process and for comparing interrogation results between mixtures. A drop and roll-type particle-packing model was used to generate simulations of random mixtures. The simulated mixtures were then evaluated to establish that they were not segregated and free from gross defects. A powder processing protocol was established to provide real mixtures for direct comparison and for use in evaluating the simulation. The powder processing protocol was designed to minimize differences between measured particle size distributions and the particle size distributions in the mixture. A sectioning technique was developed that was capable of producing distortion free cross-sections of fine scale particulate mixtures. Tessellation analysis was used to interrogate mixture cross sections and statistical quality control charts were used to evaluate different types of tessellation analysis and to establish the importance of differences between simulated and real mixtures. The particle-packing program generated crescent shaped pores below large particles but realistic looking mixture microstructures otherwise. Focused ion beam milling was the only technique capable of sectioning particle compacts in a manner suitable for stereological analysis. Johnson-Mehl and Voronoi tessellation of the same cross-sections produced tessellation tiles with different the-area populations. Control charts analysis showed Johnson-Mehl tessellation measurements are superior to Voronoi tessellation measurements for detecting variations in mixture microstructure, such as altered particle-size distributions or mixture composition. Control charts based on tessellation measurements were used for direct, quantitative comparisons between real and simulated mixtures. Four sets of simulated and real mixtures were examined. Data from real mixture was matched with simulated data when the samples were well mixed and the particle size distributions and volume fractions of the components were identical. Analysis of mixture components that occupied less than approximately 10 vol% of the mixture was not practical unless the particle size of the component was extremely small and excellent quality high-resolution compositional micrographs of the real sample are available. These methods of analysis should allow future researchers to systematically evaluate and predict the impact and importance of variables such as component volume fraction and component particle size distribution as they pertain to the uniformity of powder mixture microstructures.

Niaouli oils from different sources: analysis and influence on cutaneous permeation of estradiol in vitro.

PubMed

Monti, D; Tampucci, S; Chetoni, P; Burgalassi, S; Bertoli, A; Pistelli, L

2009-07-01

Previous studies in vitro had identified niaouli essential oil (NEO) as a valuable transdermal permeation promoter for estradiol (ES). Subsequent considerations on the complex issue of NEO provenance and composition stimulated the present investigation, which was aimed at defining the composition of NEOs obtained from four different sources, at evaluating their influence on transdermal permeation of ES through hairless mouse skin, and at formulating and evaluating simpler terpene mixtures mimicking the NEOs' composition. While all oils contained 1,8-cineol (eucalyptol) as the main component, appreciable variations in composition could be evidenced, originating differences on the ES cutaneous permeation. Two artificial mixtures containing the same proportions of the main terpenes present in each oil (except the commercially unavailable gamma-terpineol) proved equal or significantly superior in activity when compared with the original oils. It is felt that this study might contribute to the formulation of terpene mixtures acting more efficiently and reproducibly with respect to natural NEOs, whose complex and variable composition, depending on growing place, season, and extraction process, is well documented in the relevant literature.

Theoretical Thermodynamics of Mixtures at High Pressures

NASA Technical Reports Server (NTRS)

Hubbard, W. B.

1985-01-01

The development of an understanding of the chemistry of mixtures of metallic hydrogen and abundant, higher-z material such as oxygen, carbon, etc., is important for understanding of fundamental processes of energy release, differentiation, and development of atmospheric abundances in the Jovian planets. It provides a significant theoretical base for the interpretation of atmospheric elemental abundances to be provided by atmospheric entry probes in coming years. Significant differences are found when non-perturbative approaches such as Thomas-Fermi-Dirac (TFD) theory are used. Mapping of the phase diagrams of such binary mixtures in the pressure range from approx. 10 Mbar to approx. 1000 Mbar, using results from three-dimensional TFD calculations is undertaken. Derivation of a general and flexible thermodynamic model for such binary mixtures in the relevant pressure range was facilitated by the following breakthrough: there exists an accurate nd fairly simple thermodynamic representation of a liquid two-component plasma (TCP) in which the Helmholtz free energy is represented as a suitable linear combination of terms dependent only on density and terms which depend only on the ion coupling parameter. It is found that the crystal energies of mixtures of H-He, H-C, and H-O can be satisfactorily reproduced by the same type of model, except that an effective, density-dependent ionic charge must be used in place of the actual total ionic charge.

Predicting acute and chronic effects of wood preservative products in Daphnia magna and Pseudokirchneriella subcapitata based on the concept of concentration addition.

PubMed

Coors, Anja; Weisbrod, Barbara; Schoknecht, Ute; Sacher, Frank; Kehrer, Anja

2014-02-01

The current European legislation requires that combined effects of the active substances and any substance of concern contained in biocidal products are taken into account in environmental risk assessment. The hypothesis whether the consideration of active substances together with all formulation additives that are labeled as presenting an environmental hazard is sufficient for a reliable environmental risk assessment was tested in the present study by investigating 3 wood preservative products. Relevant single substances in the products, some of their generic mixtures, the biocidal products themselves, and aqueous eluates prepared from the products (representing potential environmental mixtures) were tested for effects on algal growth and Daphnia acute immobilization as well as reproduction. Predictions for the products and the eluates were based on the concept of concentration addition and were mostly found to provide reliable or at least protective estimates for the observed acute and chronic toxicity of the mixtures. The mixture toxicity considerations also indicated that the toxicity of each product was dominated by just 1 of the components, and that assessments based only on the dominating substance would be similarly protective as a full-mixture risk assessment. Yet, there remained uncertainty in some cases that could be related to the toxicity of transformation products, the impact of unidentified formulation additives, or synergistic interaction between active substances and formulation additives. © 2013 SETAC.

Mesoporous carbons and polymers

DOEpatents

Bell, William; Dietz, Steven

2004-05-18

A polymer is prepared by polymerizing a polymerizable component from a mixture containing the polymerizable component and a surfactant, the surfactant and the polymerizable component being present in the mixture in a molar ratio of at least 0.2:1, having an average pore size greater than 4 nm and a density greater than 0.1 g/cc. The polymerizable component can comprise a resorcinol/formaldehyde system and the mixture can comprise an aqueous solution or the polymerizable component can comprise a divinylbenzene/styrene system and the mixture can comprise an organic solution. Alternatively, the polymerizable component can comprise vinylidene chloride or a vinylidene chloride/divinylbenzene system. The polymer may be monolithic, have a BET surface area of at least about 50 m.sup.2 /g., include a quantity of at least one metal powder, or have an electrical conductivity greater than 10 Scm.sup.-1.

Experimental Design for Hanford Low-Activity Waste Glasses with High Waste Loading

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

Piepel, Gregory F.; Cooley, Scott K.; Vienna, John D.

This report discusses the development of an experimental design for the initial phase of the Hanford low-activity waste (LAW) enhanced glass study. This report is based on a manuscript written for an applied statistics journal. Appendices A, B, and E include additional information relevant to the LAW enhanced glass experimental design that is not included in the journal manuscript. The glass composition experimental region is defined by single-component constraints (SCCs), linear multiple-component constraints (MCCs), and a nonlinear MCC involving 15 LAW glass components. Traditional methods and software for designing constrained mixture experiments with SCCs and linear MCCs are not directlymore » applicable because of the nonlinear MCC. A modification of existing methodology to account for the nonlinear MCC was developed and is described in this report. One of the glass components, SO 3, has a solubility limit in glass that depends on the composition of the balance of the glass. A goal was to design the experiment so that SO 3 would not exceed its predicted solubility limit for any of the experimental glasses. The SO 3 solubility limit had previously been modeled by a partial quadratic mixture model expressed in the relative proportions of the 14 other components. The partial quadratic mixture model was used to construct a nonlinear MCC in terms of all 15 components. In addition, there were SCCs and linear MCCs. This report describes how a layered design was generated to (i) account for the SCCs, linear MCCs, and nonlinear MCC and (ii) meet the goals of the study. A layered design consists of points on an outer layer, and inner layer, and a center point. There were 18 outer-layer glasses chosen using optimal experimental design software to augment 147 existing glass compositions that were within the LAW glass composition experimental region. Then 13 inner-layer glasses were chosen with the software to augment the existing and outer-layer glasses. The experimental design was completed by a center-point glass, a Vitreous State Laboratory glass, and replicates of the center point and Vitreous State Laboratory glasses.« less

Modelling diameter distributions of two-cohort forest stands with various proportions of dominant species: a two-component mixture model approach.

Treesearch

Rafal Podlaski; Francis Roesch

2014-01-01

In recent years finite-mixture models have been employed to approximate and model empirical diameter at breast height (DBH) distributions. We used two-component mixtures of either the Weibull distribution or the gamma distribution for describing the DBH distributions of mixed-species, two-cohort forest stands, to analyse the relationships between the DBH components,...

Prenatal exposure to an environmentally relevant phthalate mixture disrupts reproduction in F1 female mice

PubMed Central

Zhou, Changqing; Gao, Liying; Flaws, Jodi A.

2017-01-01

Phthalates are used in a large variety of products, such as building materials, medical devices, and personal care products. Most previous studies on the toxicity of phthalates have focused on single phthalates, but it is also important to study the effects of phthalate mixtures because humans are exposed to phthalate mixtures. Thus, we tested the hypothesis that prenatal exposure to an environmentally relevant phthalate mixture adversely affects female reproduction in mice. To test this hypothesis, pregnant CD-1 dams were orally dosed with vehicle (tocopherol-stripped corn oil) or a phthalate mixture (20 and 200 μg/kg/day, 200 and 500 mg/kg/day) daily from gestational day 10 to birth. The mixture was based on the composition of phthalates detected in urine samples from pregnant women in Illinois. The mixture included 35% diethyl phthalate, 21% di(2-ethylhexyl) phthalate, 15% dibutyl phthalate, 15% diisononyl phthalate, 8% diisobutyl phthalate, and 5% benzylbutyl phthalate. Female mice born to the exposed dams were subjected to tissue collections and fertility tests at different ages. Our results indicate that prenatal exposure to the phthalate mixture significantly increased uterine weight and decreased anogenital distance on postnatal days 8 and 60, induced cystic ovaries at 13 months, disrupted estrous cyclicity, reduced fertility-related indices, and caused some breeding complications at 3, 6, and 9 months of age. Collectively, our data suggest that prenatal exposure to an environmentally relevant phthalate mixture disrupts aspects of female reproduction in mice. PMID:28126412

Effective ionization coefficients, limiting electric fields, and electron energy distributions in CF{sub 3}I + CF{sub 4} + Ar ternary gas mixtures

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

Tezcan, S. S.; Dincer, M. S.; Bektas, S.

2016-07-15

This paper reports on the effective ionization coefficients, limiting electric fields, electron energy distribution functions, and mean energies in ternary mixtures of (Trifluoroiodomethane) CF{sub 3}I + CF{sub 4} + Ar in the E/N range of 100–700 Td employing a two-term solution of the Boltzmann equation. In the ternary mixture, CF{sub 3}I component is increased while the CF{sub 4} component is reduced accordingly and the 40% Ar component is kept constant. It is seen that the electronegativity of the mixture increases with increased CF{sub 3}I content and effective ionization coefficients decrease while the limiting electric field values increase. Synergism in themore » mixture is also evaluated in percentage using the limiting electric field values obtained. Furthermore, it is possible to control the mean electron energy in the ternary mixture by changing the content of CF{sub 3}I component.« less

Miscibility comparison for three refrigerant mixtures and four component refrigerants

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

Kang, H.M.; Pate, M.B.

1999-07-01

Miscibility data were taken and compared for seven different refrigerants when mixed with the same polyol ester (POE) lubricant. Four of the seven refrigerants were single-component refrigerants while three of the refrigerants were mixtures composed of various combinations of the pure refrigerants. The purpose of this research was to investigate the difference in miscibility characteristics between refrigerant mixtures and their respective component refrigerants. The POE lubricant was a penta erythritol mixed-acid type POE which has a viscosity ISO32. The four pure refrigerants were R-32, R-125, R-134a, and R-143a and the three refrigerant mixtures were R-404A, R407C, and R-410A. The miscibilitymore » tests were performed in a test facility consisting of a series of miniature test cells submerged in a constant temperature bath. The test cells were constructed to allow for complete visibility of the refrigerant/lubricant mixtures under all test conditions. The tests were performed over a concentration range of 0 to 100% and a temperature range of {minus}40 to 194 F. The miscibility test results for refrigerant mixtures are compared to component refrigerants. In all cases, the refrigerant mixtures appear to have better miscibility than their most immiscible pure component.« less

Enantiomer-specific analysis of multi-component mixtures by correlated electron imaging-ion mass spectrometry

NASA Astrophysics Data System (ADS)

Fanood, Mohammad M. Rafiee; Ram, N. Bhargava; Lehmann, C. Stefan; Powis, Ivan; Janssen, Maurice H. M.

2015-06-01

Simultaneous, enantiomer-specific identification of chiral molecules in multi-component mixtures is extremely challenging. Many established techniques for single-component analysis fail to provide selectivity in multi-component mixtures and lack sensitivity for dilute samples. Here we show how enantiomers may be differentiated by mass-selected photoelectron circular dichroism using an electron-ion coincidence imaging spectrometer. As proof of concept, vapours containing ~1% of two chiral monoterpene molecules, limonene and camphor, are irradiated by a circularly polarized femtosecond laser, resulting in multiphoton near-threshold ionization with little molecular fragmentation. Large chiral asymmetries (2-4%) are observed in the mass-tagged photoelectron angular distributions. These asymmetries switch sign according to the handedness (R- or S-) of the enantiomer in the mixture and scale with enantiomeric excess of a component. The results demonstrate that mass spectrometric identification of mixtures of chiral molecules and quantitative determination of enantiomeric excess can be achieved in a table-top instrument.

Enantiomer-specific analysis of multi-component mixtures by correlated electron imaging–ion mass spectrometry

PubMed Central

Fanood, Mohammad M Rafiee; Ram, N. Bhargava; Lehmann, C. Stefan; Powis, Ivan; Janssen, Maurice H. M.

2015-01-01

Simultaneous, enantiomer-specific identification of chiral molecules in multi-component mixtures is extremely challenging. Many established techniques for single-component analysis fail to provide selectivity in multi-component mixtures and lack sensitivity for dilute samples. Here we show how enantiomers may be differentiated by mass-selected photoelectron circular dichroism using an electron–ion coincidence imaging spectrometer. As proof of concept, vapours containing ∼1% of two chiral monoterpene molecules, limonene and camphor, are irradiated by a circularly polarized femtosecond laser, resulting in multiphoton near-threshold ionization with little molecular fragmentation. Large chiral asymmetries (2–4%) are observed in the mass-tagged photoelectron angular distributions. These asymmetries switch sign according to the handedness (R- or S-) of the enantiomer in the mixture and scale with enantiomeric excess of a component. The results demonstrate that mass spectrometric identification of mixtures of chiral molecules and quantitative determination of enantiomeric excess can be achieved in a table-top instrument. PMID:26104140

Systematic developmental neurotoxicity assessment of a representative PAH Superfund mixture using zebrafish

DOE PAGES

Geier, Mitra C.; James Minick, D.; Truong, Lisa; ...

2018-04-01

Superfund sites often consist of complex mixtures of polycyclic aromatic hydrocarbons (PAHs). It is widely recognized that PAHs pose risks to human and environmental health, but the risks posed by exposure to PAH mixtures are unclear. Here, we constructed an environmentally relevant PAH mixture with the top 10 most prevalent PAHs (SM10) from a Superfund site derived from environmental passive sampling data. Using the zebrafish model, we measured body burden at 48 hours post fertilization (hpf) and evaluated the developmental and neurotoxicity of SM10 and the 10 individual constituents at 24 hours post fertilization (hpf) and 5 days post fertilizationmore » (dpf). Zebrafish embryos were exposed from 6 to 120 hpf to (1) the SM10 mixture, (2) a variety of individual PAHs: pyrene, fluoranthene, retene, benzo[a]anthracene, chrysene, naphthalene, acenaphthene, phenanthrene, fluorene, and 2-methylnaphthalene. We demonstrated that SM10 and only 3 of the individual PAHs were developmentally toxic. Subsequently, we constructed and exposed developing zebrafish to two sub-mixtures: SM3 (comprised of 3 of the developmentally toxicity PAHs) and SM7 (7 non-developmentally toxic PAHs). We found that the SM3 toxicity profile was similar to SM10, and SM7 unexpectedly elicited developmental toxicity unlike that seen with its individual components. The results demonstrated that the overall developmental toxicity in the mixtures could be explained using the general concentration addition model. To determine if exposures activated the AHR pathway, spatial expression of CYP1A was evaluated in the 10 individual PAHs and the 3 mixtures at 5 dpf. Results showed activation of AHR in the liver and vasculature for the mixtures and some individual PAHs. Embryos exposed to SM10 during development and raised in chemical-free water into adulthood exhibited decreased learning and responses to startle stimulus indicating that developmental SM10 exposures affect neurobehavior. Collectively, these results exemplify the utility of zebrafish to investigate the developmental and neurotoxicity of complex mixtures.« less

Systematic developmental neurotoxicity assessment of a representative PAH Superfund mixture using zebrafish

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

Geier, Mitra C.; James Minick, D.; Truong, Lisa

Superfund sites often consist of complex mixtures of polycyclic aromatic hydrocarbons (PAHs). It is widely recognized that PAHs pose risks to human and environmental health, but the risks posed by exposure to PAH mixtures are unclear. Here, we constructed an environmentally relevant PAH mixture with the top 10 most prevalent PAHs (SM10) from a Superfund site derived from environmental passive sampling data. Using the zebrafish model, we measured body burden at 48 hours post fertilization (hpf) and evaluated the developmental and neurotoxicity of SM10 and the 10 individual constituents at 24 hours post fertilization (hpf) and 5 days post fertilizationmore » (dpf). Zebrafish embryos were exposed from 6 to 120 hpf to (1) the SM10 mixture, (2) a variety of individual PAHs: pyrene, fluoranthene, retene, benzo[a]anthracene, chrysene, naphthalene, acenaphthene, phenanthrene, fluorene, and 2-methylnaphthalene. We demonstrated that SM10 and only 3 of the individual PAHs were developmentally toxic. Subsequently, we constructed and exposed developing zebrafish to two sub-mixtures: SM3 (comprised of 3 of the developmentally toxicity PAHs) and SM7 (7 non-developmentally toxic PAHs). We found that the SM3 toxicity profile was similar to SM10, and SM7 unexpectedly elicited developmental toxicity unlike that seen with its individual components. The results demonstrated that the overall developmental toxicity in the mixtures could be explained using the general concentration addition model. To determine if exposures activated the AHR pathway, spatial expression of CYP1A was evaluated in the 10 individual PAHs and the 3 mixtures at 5 dpf. Results showed activation of AHR in the liver and vasculature for the mixtures and some individual PAHs. Embryos exposed to SM10 during development and raised in chemical-free water into adulthood exhibited decreased learning and responses to startle stimulus indicating that developmental SM10 exposures affect neurobehavior. Collectively, these results exemplify the utility of zebrafish to investigate the developmental and neurotoxicity of complex mixtures.« less

Health benefits of probiotics: are mixtures more effective than single strains?

PubMed

Chapman, C M C; Gibson, G R; Rowland, I

2011-02-01

Most studies on probiotics utilise single strains, sometimes incorporated into yoghurts. There are fewer studies on efficacy of mixtures of probiotic strains. This review examines the evidence that (a) probiotic mixtures are beneficial for a range of health-related outcomes and (b) mixtures are more or less effective than their component strains administered separately. Mixtures of probiotics had beneficial effects on the end points including irritable bowel syndrome and gut function, diarrhoea, atopic disease, immune function and respiratory tract infections, gut microbiota modulation, inflammatory bowel disease and treatment of Helicobacter pylori infection. However, only 16 studies compared the effect of a mixture with that of its component strains separately, although in 12 cases (75%), the mixture was more effective. Probiotic mixtures appear to be effective against a wide range of end points. Based on a limited number of studies, multi-strain probiotics appear to show greater efficacy than single strains, including strains that are components of the mixtures themselves. However, whether this is due to synergistic interactions between strains or a consequence of the higher probiotic dose used in some studies is at present unclear.

Additive mixture effects of estrogenic chemicals in human cell-based assays can be influenced by inclusion of chemicals with differing effect profiles.

PubMed

Evans, Richard Mark; Scholze, Martin; Kortenkamp, Andreas

2012-01-01

A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA) concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX) and cell proliferation (ESCREEN) endpoints. Two mixture designs were used: 1) a 'balanced' design with components present in proportion to a common effect concentration (e.g. an EC(10)) and 2) a 'non-balanced' design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity) to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate) the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential modulators. Successful prediction of the effects of diverse chemical combinations might be more likely if chemical profiling included consideration of effect modulation.

Additive Mixture Effects of Estrogenic Chemicals in Human Cell-Based Assays Can Be Influenced by Inclusion of Chemicals with Differing Effect Profiles

PubMed Central

Evans, Richard Mark; Scholze, Martin; Kortenkamp, Andreas

2012-01-01

A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA) concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX) and cell proliferation (ESCREEN) endpoints. Two mixture designs were used: 1) a ‘balanced’ design with components present in proportion to a common effect concentration (e.g. an EC10) and 2) a ‘non-balanced’ design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity) to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate) the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential modulators. Successful prediction of the effects of diverse chemical combinations might be more likely if chemical profiling included consideration of effect modulation. PMID:22912892

Dose addition models based on biologically-relevant reductions in fetal testosterone accurately predict postnatal reproductive tract alterations by a phthalate mixture in rats

EPA Science Inventory

Challenges in cumulative risk assessment of anti-androgenic phthalate mixtures include a lack of data on all the individual phthalates and difficulty determining the biological relevance of reduction in fetal testosterone (T) on postnatal development. The objectives of the curren...

Cumulative toxicity of an environmentally relevant mixture of nine regulated disinfection by-products in a multigenerational rat reproductive bioassay

EPA Science Inventory

CUMULATIVE TOXICITY OF AN ENVIRONMENTALLY RELEVANT MIXTURE OF NINE REGULATED DISINFECTION BY-PRODUCTS IN A MULTIGENERATIONAL RAT REPRODUCTIVE BIOASSAY J E Simmons, GR. Klinefelter, JM Goldman, AB DeAngelo, DS Best, A McDonald, LF Strader, AS Murr, JD Suarez, MH George, ES Hunte...

Integrated Disinfection By-Products Research: Assessing Reproductive and Developmental Risks Posed by Complex Disinfection By-Product Mixtures

EPA Science Inventory

This article presents a toxicologically-based risk assessment strategy for identifying the individual components or fractions of a complex mixture that are associated with its toxicity. The strategy relies on conventional component-based mixtures risk approaches such as dose addi...

Mixture modelling for cluster analysis.

PubMed

McLachlan, G J; Chang, S U

2004-10-01

Cluster analysis via a finite mixture model approach is considered. With this approach to clustering, the data can be partitioned into a specified number of clusters g by first fitting a mixture model with g components. An outright clustering of the data is then obtained by assigning an observation to the component to which it has the highest estimated posterior probability of belonging; that is, the ith cluster consists of those observations assigned to the ith component (i = 1,..., g). The focus is on the use of mixtures of normal components for the cluster analysis of data that can be regarded as being continuous. But attention is also given to the case of mixed data, where the observations consist of both continuous and discrete variables.

Modeling and analysis of personal exposures to VOC mixtures using copulas

PubMed Central

Su, Feng-Chiao; Mukherjee, Bhramar; Batterman, Stuart

2014-01-01

Environmental exposures typically involve mixtures of pollutants, which must be understood to evaluate cumulative risks, that is, the likelihood of adverse health effects arising from two or more chemicals. This study uses several powerful techniques to characterize dependency structures of mixture components in personal exposure measurements of volatile organic compounds (VOCs) with aims of advancing the understanding of environmental mixtures, improving the ability to model mixture components in a statistically valid manner, and demonstrating broadly applicable techniques. We first describe characteristics of mixtures and introduce several terms, including the mixture fraction which represents a mixture component's share of the total concentration of the mixture. Next, using VOC exposure data collected in the Relationship of Indoor Outdoor and Personal Air (RIOPA) study, mixtures are identified using positive matrix factorization (PMF) and by toxicological mode of action. Dependency structures of mixture components are examined using mixture fractions and modeled using copulas, which address dependencies of multiple variables across the entire distribution. Five candidate copulas (Gaussian, t, Gumbel, Clayton, and Frank) are evaluated, and the performance of fitted models was evaluated using simulation and mixture fractions. Cumulative cancer risks are calculated for mixtures, and results from copulas and multivariate lognormal models are compared to risks calculated using the observed data. Results obtained using the RIOPA dataset showed four VOC mixtures, representing gasoline vapor, vehicle exhaust, chlorinated solvents and disinfection by-products, and cleaning products and odorants. Often, a single compound dominated the mixture, however, mixture fractions were generally heterogeneous in that the VOC composition of the mixture changed with concentration. Three mixtures were identified by mode of action, representing VOCs associated with hematopoietic, liver and renal tumors. Estimated lifetime cumulative cancer risks exceeded 10−3 for about 10% of RIOPA participants. Factors affecting the likelihood of high concentration mixtures included city, participant ethnicity, and house air exchange rates. The dependency structures of the VOC mixtures fitted Gumbel (two mixtures) and t (four mixtures) copulas, types that emphasize tail dependencies. Significantly, the copulas reproduced both risk predictions and exposure fractions with a high degree of accuracy, and performed better than multivariate lognormal distributions. Copulas may be the method of choice for VOC mixtures, particularly for the highest exposures or extreme events, cases that poorly fit lognormal distributions and that represent the greatest risks. PMID:24333991

Prenatal exposure to an environmentally relevant phthalate mixture disrupts reproduction in F1 female mice

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

Zhou, Changqing; Gao, Liying; Flaws, Jodi A., E-ma

Phthalates are used in a large variety of products, such as building materials, medical devices, and personal care products. Most previous studies on the toxicity of phthalates have focused on single phthalates, but it is also important to study the effects of phthalate mixtures because humans are exposed to phthalate mixtures. Thus, we tested the hypothesis that prenatal exposure to an environmentally relevant phthalate mixture adversely affects female reproduction in mice. To test this hypothesis, pregnant CD-1 dams were orally dosed with vehicle (tocopherol-stripped corn oil) or a phthalate mixture (20 and 200 μg/kg/day, 200 and 500 mg/kg/day) daily frommore » gestational day 10 to birth. The mixture was based on the composition of phthalates detected in urine samples from pregnant women in Illinois. The mixture included 35% diethyl phthalate, 21% di(2-ethylhexyl) phthalate, 15% dibutyl phthalate, 15% diisononyl phthalate, 8% diisobutyl phthalate, and 5% benzylbutyl phthalate. Female mice born to the exposed dams were subjected to tissue collections and fertility tests at different ages. Our results indicate that prenatal exposure to the phthalate mixture significantly increased uterine weight and decreased anogenital distance on postnatal days 8 and 60, induced cystic ovaries at 13 months, disrupted estrous cyclicity, reduced fertility-related indices, and caused some breeding complications at 3, 6, and 9 months of age. Collectively, our data suggest that prenatal exposure to an environmentally relevant phthalate mixture disrupts aspects of female reproduction in mice. - Highlights: • Prenatal exposure to a phthalate mixture disrupts F1 estrous cyclicity. • Prenatal exposure to a phthalate mixture induces F1 ovarian cysts. • Prenatal exposure to a phthalate mixture decreases F1 female fertility-related indices. • Prenatal exposure to a phthalate mixture induces F1 breeding complications.« less

Facile hyphenation of gas chromatography and a microcantilever array sensor for enhanced selectivity.

PubMed

Chapman, Peter J; Vogt, Frank; Dutta, Pampa; Datskos, Panos G; Devault, Gerald L; Sepaniak, Michael J

2007-01-01

The very simple coupling of a standard, packed-column gas chromatograph with a microcantilever array (MCA) is demonstrated for enhanced selectivity and potential analyte identification in the analysis of volatile organic compounds (VOCs). The cantilevers in MCAs are differentially coated on one side with responsive phases (RPs) and produce bending responses of the cantilevers due to analyte-induced surface stresses. Generally, individual components are difficult to elucidate when introduced to MCA systems as mixtures, although pattern recognition techniques are helpful in identifying single components, binary mixtures, or composite responses of distinct mixtures (e.g., fragrances). In the present work, simple test VOC mixtures composed of acetone, ethanol, and trichloroethylene (TCE) in pentane and methanol and acetonitrile in pentane are first separated using a standard gas chromatograph and then introduced into a MCA flow cell. Significant amounts of response diversity to the analytes in the mixtures are demonstrated across the RP-coated cantilevers of the array. Principal component analysis is used to demonstrate that only three components of a four-component VOC mixture could be identified without mixture separation. Calibration studies are performed, demonstrating a good linear response over 2 orders of magnitude for each component in the primary study mixture. Studies of operational parameters including column temperature, column flow rate, and array cell temperature are conducted. Reproducibility studies of VOC peak areas and peak heights are also carried out showing RSDs of less than 4 and 3%, respectively, for intra-assay studies. Of practical significance is the facile manner by which the hyphenation of a mature separation technique and the burgeoning sensing approach is accomplished, and the potential to use pattern recognition techniques with MCAs as a new type of detector for chromatography with analyte-identifying capabilities.

Prenatal exposure to an environmentally relevant phthalate mixture disrupts reproduction in F1 female mice.

PubMed

Zhou, Changqing; Gao, Liying; Flaws, Jodi A

2017-03-01

Phthalates are used in a large variety of products, such as building materials, medical devices, and personal care products. Most previous studies on the toxicity of phthalates have focused on single phthalates, but it is also important to study the effects of phthalate mixtures because humans are exposed to phthalate mixtures. Thus, we tested the hypothesis that prenatal exposure to an environmentally relevant phthalate mixture adversely affects female reproduction in mice. To test this hypothesis, pregnant CD-1 dams were orally dosed with vehicle (tocopherol-stripped corn oil) or a phthalate mixture (20 and 200μg/kg/day, 200 and 500mg/kg/day) daily from gestational day 10 to birth. The mixture was based on the composition of phthalates detected in urine samples from pregnant women in Illinois. The mixture included 35% diethyl phthalate, 21% di(2-ethylhexyl) phthalate, 15% dibutyl phthalate, 15% diisononyl phthalate, 8% diisobutyl phthalate, and 5% benzylbutyl phthalate. Female mice born to the exposed dams were subjected to tissue collections and fertility tests at different ages. Our results indicate that prenatal exposure to the phthalate mixture significantly increased uterine weight and decreased anogenital distance on postnatal days 8 and 60, induced cystic ovaries at 13months, disrupted estrous cyclicity, reduced fertility-related indices, and caused some breeding complications at 3, 6, and 9months of age. Collectively, our data suggest that prenatal exposure to an environmentally relevant phthalate mixture disrupts aspects of female reproduction in mice. Copyright © 2017 Elsevier Inc. All rights reserved.

A study of finite mixture model: Bayesian approach on financial time series data

NASA Astrophysics Data System (ADS)

Phoong, Seuk-Yen; Ismail, Mohd Tahir

2014-07-01

Recently, statistician have emphasized on the fitting finite mixture model by using Bayesian method. Finite mixture model is a mixture of distributions in modeling a statistical distribution meanwhile Bayesian method is a statistical method that use to fit the mixture model. Bayesian method is being used widely because it has asymptotic properties which provide remarkable result. In addition, Bayesian method also shows consistency characteristic which means the parameter estimates are close to the predictive distributions. In the present paper, the number of components for mixture model is studied by using Bayesian Information Criterion. Identify the number of component is important because it may lead to an invalid result. Later, the Bayesian method is utilized to fit the k-component mixture model in order to explore the relationship between rubber price and stock market price for Malaysia, Thailand, Philippines and Indonesia. Lastly, the results showed that there is a negative effect among rubber price and stock market price for all selected countries.

Some comments on thermodynamic consistency for equilibrium mixture equations of state

DOE PAGES

Grove, John W.

2018-03-28

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Membrane permeation process for dehydration of organic liquid mixtures using sulfonated ion-exchange polyalkene membranes

DOEpatents

Cabasso, Israel; Korngold, Emmanuel

1988-01-01

A membrane permeation process for dehydrating a mixture of organic liquids, such as alcohols or close boiling, heat sensitive mixtures. The process comprises causing a component of the mixture to selectively sorb into one side of sulfonated ion-exchange polyalkene (e.g., polyethylene) membranes and selectively diffuse or flow therethrough, and then desorbing the component into a gas or liquid phase on the other side of the membranes.

Deformation of debris-ice mixtures

NASA Astrophysics Data System (ADS)

Moore, Peter L.

2014-09-01

Mixtures of rock debris and ice are common in high-latitude and high-altitude environments and are thought to be widespread elsewhere in our solar system. In the form of permafrost soils, glaciers, and rock glaciers, these debris-ice mixtures are often not static but slide and creep, generating many of the landforms and landscapes associated with the cryosphere. In this review, a broad range of field observations, theory, and experimental work relevant to the mechanical interactions between ice and rock debris are evaluated, with emphasis on the temperature and stress regimes common in terrestrial surface and near-surface environments. The first-order variables governing the deformation of debris-ice mixtures in these environments are debris concentration, particle size, temperature, solute concentration (salinity), and stress. A key observation from prior studies, consistent with expectations, is that debris-ice mixtures are usually more resistant to deformation at low temperatures than their pure end-member components. However, at temperatures closer to melting, the growth of unfrozen water films at ice-particle interfaces begins to reduce the strengthening effect and can even lead to profound weakening. Using existing quantitative relationships from theoretical and experimental work in permafrost engineering, ice mechanics, and glaciology combined with theory adapted from metallurgy and materials science, a simple constitutive framework is assembled that is capable of capturing most of the observed dynamics. This framework highlights the competition between the role of debris in impeding ice creep and the mitigating effects of unfrozen water at debris-ice interfaces.

[Quantitative analysis of nucleotide mixtures with terahertz time domain spectroscopy].

PubMed

Zhang, Zeng-yan; Xiao, Ti-qiao; Zhao, Hong-wei; Yu, Xiao-han; Xi, Zai-jun; Xu, Hong-jie

2008-09-01

Adenosine, thymidine, guanosine, cytidine and uridine form the building blocks of ribose nucleic acid (RNA) and deoxyribose nucleic acid (DNA). Nucleosides and their derivants are all have biological activities. Some of them can be used as medicine directly or as materials to synthesize other medicines. It is meaningful to detect the component and content in nucleosides mixtures. In the present paper, components and contents of the mixtures of adenosine, thymidine, guanosine, cytidine and uridine were analyzed. THz absorption spectra of pure nucleosides were set as standard spectra. The mixture's absorption spectra were analyzed by linear regression with non-negative constraint to identify the components and their relative content in the mixtures. The experimental and analyzing results show that it is simple and effective to get the components and their relative percentage in the mixtures by terahertz time domain spectroscopy with a relative error less than 10%. Component which is absent could be excluded exactly by this method, and the error sources were also analyzed. All the experiments and analysis confirms that this method is of no damage or contamination to the sample. This means that it will be a simple, effective and new method in biochemical materials analysis, which extends the application field of THz-TDS.

Using Delaunay triangulation and Voronoi tessellation to predict the toxicities of binary mixtures containing hormetic compound

NASA Astrophysics Data System (ADS)

Qu, Rui; Liu, Shu-Shen; Zheng, Qiao-Feng; Li, Tong

2017-03-01

Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. However, CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. In this paper, we developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, simply IDVequ. At first, the EquRay was employed to design the basic concentration compositions of five binary mixture rays. The toxic effects of single components and mixture rays at different times and various concentrations were determined by the time-dependent microplate toxicity analysis. Secondly, the concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The DT triangles and VT polygons were constructed by various vertices of concentrations in the training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. The IDVequ successfully predicted the toxicities of various types of binary mixtures.

Using Delaunay triangulation and Voronoi tessellation to predict the toxicities of binary mixtures containing hormetic compound

PubMed Central

Qu, Rui; Liu, Shu-Shen; Zheng, Qiao-Feng; Li, Tong

2017-01-01

Concentration addition (CA) was proposed as a reasonable default approach for the ecological risk assessment of chemical mixtures. However, CA cannot predict the toxicity of mixture at some effect zones if not all components have definite effective concentrations at the given effect, such as some compounds induce hormesis. In this paper, we developed a new method for the toxicity prediction of various types of binary mixtures, an interpolation method based on the Delaunay triangulation (DT) and Voronoi tessellation (VT) as well as the training set of direct equipartition ray design (EquRay) mixtures, simply IDVequ. At first, the EquRay was employed to design the basic concentration compositions of five binary mixture rays. The toxic effects of single components and mixture rays at different times and various concentrations were determined by the time-dependent microplate toxicity analysis. Secondly, the concentration-toxicity data of the pure components and various mixture rays were acted as a training set. The DT triangles and VT polygons were constructed by various vertices of concentrations in the training set. The toxicities of unknown mixtures were predicted by the linear interpolation and natural neighbor interpolation of vertices. The IDVequ successfully predicted the toxicities of various types of binary mixtures. PMID:28287626

Single- and mixture toxicity of three organic UV-filters, ethylhexyl methoxycinnamate, octocrylene, and avobenzone on Daphnia magna.

PubMed

Park, Chang-Beom; Jang, Jiyi; Kim, Sanghun; Kim, Young Jun

2017-03-01

In freshwater environments, aquatic organisms are generally exposed to mixtures of various chemical substances. In this study, we tested the toxicity of three organic UV-filters (ethylhexyl methoxycinnamate, octocrylene, and avobenzone) to Daphnia magna in order to evaluate the combined toxicity of these substances when in they occur in a mixture. The values of effective concentrations (ECx) for each UV-filter were calculated by concentration-response curves; concentration-combinations of three different UV-filters in a mixture were determined by the fraction of components based on EC 25 values predicted by concentration addition (CA) model. The interaction between the UV-filters were also assessed by model deviation ratio (MDR) using observed and predicted toxicity values obtained from mixture-exposure tests and CA model. The results from this study indicated that observed ECx mix (e.g., EC 10mix , EC 25mix , or EC 50mix ) values obtained from mixture-exposure tests were higher than predicted ECx mix (e.g., EC 10mix , EC 25mix , or EC 50mix ) values calculated by CA model. MDR values were also less than a factor of 1.0 in a mixtures of three different UV-filters. Based on these results, we suggest for the first time a reduction of toxic effects in the mixtures of three UV-filters, caused by antagonistic action of the components. Our findings from this study will provide important information for hazard or risk assessment of organic UV-filters, when they existed together in the aquatic environment. To better understand the mixture toxicity and the interaction of components in a mixture, further studies for various combinations of mixture components are also required. Copyright © 2016 Elsevier Inc. All rights reserved.

Uniform phases in fluids of hard isosceles triangles: One-component fluid and binary mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Díaz-De Armas, Ariel; Velasco, Enrique

2018-05-01

We formulate the scaled particle theory for a general mixture of hard isosceles triangles and calculate different phase diagrams for the one-component fluid and for certain binary mixtures. The fluid of hard triangles exhibits a complex phase behavior: (i) the presence of a triatic phase with sixfold symmetry, (ii) the isotropic-uniaxial nematic transition is of first order for certain ranges of aspect ratios, and (iii) the one-component system exhibits nematic-nematic transitions ending in critical points. We found the triatic phase to be stable not only for equilateral triangles but also for triangles of similar aspect ratios. We focus the study of binary mixtures on the case of symmetric mixtures: equal particle areas with aspect ratios (κi) symmetric with respect to the equilateral one, κ1κ2=3 . For these mixtures we found, aside from first-order isotropic-nematic and nematic-nematic transitions (the latter ending in a critical point): (i) a region of triatic phase stability even for mixtures made of particles that do not form this phase at the one-component limit, and (ii) the presence of a Landau point at which two triatic-nematic first-order transitions and a nematic-nematic demixing transition coalesce. This phase behavior is analogous to that of a symmetric three-dimensional mixture of rods and plates.

An experimental study of adsorption interference in binary mixtures flowing through activated carbon

NASA Technical Reports Server (NTRS)

Madey, R.; Photinos, P. J.

1983-01-01

The isothermal transmission through activated carbon adsorber beds at 25 C of acetaldehyde-propane and acetylene-ethane mixtures in a helium carrier gas was measured. The inlet concentration of each component was in the range between 10 ppm and 500 ppm. The constant inlet volumetric flow rate was controlled at 200 cc (STP)/min in the acetaldehyde-propane experiments and at 50 cc (STP)/min in the acetaldehyde-ethane experiments. Comparison of experimental results with the corresponding single-component experiments under similar conditions reveals interference phenomena between the components of the mixtures as evidenced by changes in both the adsorption capacity and the dispersion number. Propane was found to displace acetaldehyde from the adsorbed state. The outlet concentration profiles of propane in the binary mixtures tend to become more diffuse than the corresponding concentration profiles of the one-component experiments. Similar features were observed with mixtures of acetylene and ethane; however, the displacement of acetylene by ethane is less pronounced.

Urban ambient particle metrics and health: a time-series analysis.

PubMed

Atkinson, Richard W; Fuller, Gary W; Anderson, H Ross; Harrison, Roy M; Armstrong, Ben

2010-07-01

Epidemiologic evidence suggests that exposure to ambient particulate matter is associated with adverse health effects. Little is known, however, about which components of the particulate mixture (size, number, source, toxicity) are most relevant to health. We investigated associations of a range of particle metrics with daily deaths and hospital admissions in London. Daily concentrations of particle mass (PM10, PM2.5, and PM(10-2.5)), measured using gravimetric, tapered-element-oscillating, and filter-dynamic-measurement-system samplers, as well as particle number concentration and particle composition (carbon, sulfate, nitrate and chloride), were collected from a background monitoring station in central London between 2000 and 2005. All-cause and cause-specific deaths and emergency admissions to hospital in London for the same period were also collected. A Poisson regression time-series model was used in the analysis. The results were not consistent across the various outcomes and lags. Particle number concentration was associated with daily mortality and admissions, particularly for cardiovascular diseases lagged 1-day; increases in particle number concentration (10,166 n/cm3) were associated with 2.2% (95% confidence interval = 0.6% to 3.8%) and 0.6% (-0.4% to 1.7%) increases in cardiovascular deaths and admissions, respectively. Secondary pollutants, especially nonprimary PM2.5, nitrate and sulfate, were more important for respiratory outcomes. This study provides some evidence that specific components of the particle mixture for air pollutants may be relevant to specific diseases. Interpretation should be cautious, however, in particular because exposures were based upon data from a single centrally located monitoring site. There is a need for replication with more comprehensive exposure data, both in London and elsewhere.

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

Grove, John W.

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Dependence of the pour point of diesel fuels on the properties of the initial components

NASA Technical Reports Server (NTRS)

Ostashov, V. M.; Bobrovskiy, S. A.

1979-01-01

An analytical expression is obtained for the dependence of the pour point of diesel fuels on the pour point and weight relationship of the initial components. For determining the pour point of a multicomponent fuel mixture, it is assumed that the mixture of two components has the pour point of a separate equivalent component, then calculating the pour point of this equivalent component mixed with a third component, etc.

Miscibility as a factor for component crystallization in multisolute frozen solutions.

PubMed

Izutsu, Ken-Ichi; Shibata, Hiroko; Yoshida, Hiroyuki; Goda, Yukihiro

2014-07-01

The relationship between the miscibility of formulation ingredients and their crystallization during the freezing segment of the lyophilization process was studied. The thermal properties of frozen solutions containing myo-inositol and cosolutes were obtained by performing heating scans from -70 °C before and after heat treatment at -20 °C to -5 °C. Addition of dextran 40,000 reduced and prevented crystallization of myo-inositol. In the first scan, some frozen solutions containing an inositol-rich mixture with dextran showed single broad transitions (Tg's: transition temperatures of maximally freeze-concentrated solutes) that indicated incomplete mixing of the concentrated amorphous solutes. Heat treatment of these frozen solutions induced separation of the solutes into inositol-dominant and solute mixture phases (Tg' splitting) following crystallization of myo-inositol (Tg' shifting). The crystal growth involved myo-inositol molecules in the solute mixture phase. The amorphous-amorphous phase separation and resulting loss of the heteromolecular interaction in the freeze-concentrated inositol-dominant phase should allow ordered assembly of the solute molecules required for nucleation. Some dextran-rich and intermediate concentration ratio frozen solutions retained single Tg's of the amorphous solute mixture, both before and after heat treatments. The relevance of solute miscibility on the crystallization of myo-inositol was also indicated in the systems containing glucose or recombinant human albumin. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Modeling Ignition of HMX with the Gibbs Formulation

NASA Astrophysics Data System (ADS)

Lee, Kibaek; Stewart, D. Scott

2017-06-01

We present a HMX model with the Gibbs formulation in which stress tensor and temperature are assumed to be in local equilibrium, but phase/chemical changes are not assumed to be in equilibrium. We assume multi-components for HMX including beta- and delta-phase, liquid, and gas phase of HMX and its gas products. Isotropic small strain solid model, modified Fried Howard liquid EOS, and ideal gas EOS are used for its relevant component. Phase/chemical changes are characterized as reactions and are in individual reaction rate. Maxwell-Stefan model is used for diffusion. Excited gas products in the local domain lead unreacted HMX solid to the ignition event. Density of the mixture, stress, strain, displacement, mass fractions, and temperature are considered in 1D domain with time histories. Office of Naval Research and Air Force Office of Scientific Research.

Cumulative effects of antiandrogenic chemical mixtures and their relevance to human health risk assessment

EPA Science Inventory

Toxicological studies of defined chemical mixtures assist human health risk assessment by establishing the manner by which chemicals interact with one another to induce an effect. This paper reviews how antiandrogenic chemical mixtures can alter reproductive tract development in ...

Addressing potential prior-data conflict when using informative priors in proof-of-concept studies.

PubMed

Mutsvari, Timothy; Tytgat, Dominique; Walley, Rosalind

2016-01-01

Bayesian methods are increasingly used in proof-of-concept studies. An important benefit of these methods is the potential to use informative priors, thereby reducing sample size. This is particularly relevant for treatment arms where there is a substantial amount of historical information such as placebo and active comparators. One issue with using an informative prior is the possibility of a mismatch between the informative prior and the observed data, referred to as prior-data conflict. We focus on two methods for dealing with this: a testing approach and a mixture prior approach. The testing approach assesses prior-data conflict by comparing the observed data to the prior predictive distribution and resorting to a non-informative prior if prior-data conflict is declared. The mixture prior approach uses a prior with a precise and diffuse component. We assess these approaches for the normal case via simulation and show they have some attractive features as compared with the standard one-component informative prior. For example, when the discrepancy between the prior and the data is sufficiently marked, and intuitively, one feels less certain about the results, both the testing and mixture approaches typically yield wider posterior-credible intervals than when there is no discrepancy. In contrast, when there is no discrepancy, the results of these approaches are typically similar to the standard approach. Whilst for any specific study, the operating characteristics of any selected approach should be assessed and agreed at the design stage; we believe these two approaches are each worthy of consideration. Copyright © 2015 John Wiley & Sons, Ltd.

Nuclear fuel alloys or mixtures and method of making thereof

DOEpatents

Mariani, Robert Dominick; Porter, Douglas Lloyd

2016-04-05

Nuclear fuel alloys or mixtures and methods of making nuclear fuel mixtures are provided. Pseudo-binary actinide-M fuel mixtures form alloys and exhibit: body-centered cubic solid phases at low temperatures; high solidus temperatures; and/or minimal or no reaction or inter-diffusion with steel and other cladding materials. Methods described herein through metallurgical and thermodynamics advancements guide the selection of amounts of fuel mixture components by use of phase diagrams. Weight percentages for components of a metallic additive to an actinide fuel are selected in a solid phase region of an isothermal phase diagram taken at a temperature below an upper temperature limit for the resulting fuel mixture in reactor use. Fuel mixtures include uranium-molybdenum-tungsten, uranium-molybdenum-tantalum, molybdenum-titanium-zirconium, and uranium-molybdenum-titanium systems.

Separating spectral mixtures in hyperspectral image data using independent component analysis: validation with oral cancer tissue sections

NASA Astrophysics Data System (ADS)

Duann, Jeng-Ren; Jan, Chia-Ing; Ou-Yang, Mang; Lin, Chia-Yi; Mo, Jen-Feng; Lin, Yung-Jiun; Tsai, Ming-Hsui; Chiou, Jin-Chern

2013-12-01

Recently, hyperspectral imaging (HSI) systems, which can provide 100 or more wavelengths of emission autofluorescence measures, have been used to delineate more complete spectral patterns associated with certain molecules relevant to cancerization. Such a spectral fingerprint may reliably correspond to a certain type of molecule and thus can be treated as a biomarker for the presence of that molecule. However, the outcomes of HSI systems can be a complex mixture of characteristic spectra of a variety of molecules as well as optical interferences due to reflection, scattering, and refraction. As a result, the mixed nature of raw HSI data might obscure the extraction of consistent spectral fingerprints. Here we present the extraction of the characteristic spectra associated with keratinized tissues from the HSI data of tissue sections from 30 oral cancer patients (31 tissue samples in total), excited at two different wavelength ranges (330 to 385 and 470 to 490 nm), using independent and principal component analysis (ICA and PCA) methods. The results showed that for both excitation wavelength ranges, ICA was able to resolve much more reliable spectral fingerprints associated with the keratinized tissues for all the oral cancer tissue sections with significantly higher mean correlation coefficients as compared to PCA (p<0.001).

Cryomagmatism in the outer solar system

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

Kargel, J.S.

1990-01-01

Assemblages of cryovolcanic, tectonic, and impact structures form varied landscapes quite alien in their collective expression. Many variables can affect the cryovolcanic style of a satellite but none more so than cryolava composition. The compositional variable is examined in considerable detail. Existing knowledge of phase equilibria and physical properties of cosmochemically relevant unary, binary, and multi-component chemical systems are summarized. Where published knowledge was found lacking, measurements of the physical chemistry of volatile mixtures are presented. Cryovolcanic landscapes are briefly toured, and knowledge of the physical chemistry of volatile mixtures is applied to problems of cryovolcanological interest. Aqueous cryolavas maymore » range in composition from salt-water brines to cryogenic ammonia-water-rich multi-components solutions possibly involving methanol, ammonium sulfide, alkali chlorides, and many other potential components. Cryomagmatic distillation can greatly accentuate the importance of trace and minor constituents of icy satellites. The viscosities, densities, and other physical properties of these liquids vary considerably and depend sensitively on their exact compositions. These properties affect everything from cryovolcanic eruptive styles and landforms, to the way cryovolcanic crusts respond to tectonic stress. It is believed that the compositional variable is directly or indirectly implicated in a wide varity of geomorphic aspects of contrast among the icy satellites. Thus, even though as yet any specific morphology can be attributed to a specific composition, there appears to be a powerful link between composition of the ices originally accreted by a satellite and its subsequent interior evolution and exterior geomorphic appearance.« less

The predatory mite Phytoseiulus persimilis does not perceive odor mixtures as strictly elemental objects.

PubMed

van Wijk, Michiel; de Bruijn, Paulien J A; Sabelis, Maurice W

2010-11-01

Phytoseiulus persimilis is a predatory mite that in absence of vision relies on the detection of herbivore-induced plant odors to locate its prey, the two-spotted spider-mite Tetranychus urticae. This herbivorous prey is feeding on leaves of a wide variety of plant species in different families. The predatory mites respond to numerous structurally different compounds. However, typical spider-mite induced plant compounds do not attract more predatory mites than plant compounds not associated with prey. Because the mites are sensitive to many compounds, components of odor mixtures may affect each other's perception. Although the response to pure compounds has been well documented, little is known how interactions among compounds affect the response to odor mixtures. We assessed the relation between the mites' responses elicited by simple mixtures of two compounds and by the single components of these mixtures. The preference for the mixture was compared to predictions under three conceptual models, each based on one of the following assumptions: (1) the responses elicited by each of the individual components can be added to each other; (2) they can be averaged; or (3) one response overshadows the other. The observed response differed significantly from the response predicted under the additive response, average response, and overshadowing response model in 52, 36, and 32% of the experimental tests, respectively. Moreover, the behavioral responses elicited by individual compounds and their binary mixtures were determined as a function of the odor concentration. The relative contribution of each component to the behavioral response elicited by the mixture varied with the odor concentration, even though the ratio of both compounds in the mixture was kept constant. Our experiments revealed that compounds that elicited no response had an effect on the response elicited by binary mixtures that they were part of. The results are not consistent with the hypothesis that P. persimilis perceives odor mixtures as a collection of strictly elemental objects. They suggest that odor mixtures rather are perceived as one synthetic whole.

On-line coupled high performance liquid chromatography-gas chromatography for the analysis of contamination by mineral oil. Part 2: migration from paperboard into dry foods: interpretation of chromatograms.

PubMed

Biedermann, Maurus; Grob, Koni

2012-09-14

Mineral oil hydrocarbons are complex as well as varying mixtures and produce correspondingly complex chromatograms (on-line HPLC-GC-FID as described in Part 1): mostly humps of unresolved components are obtained, sometimes with sharp peaks on top. Chromatograms may also contain peaks of hydrocarbons from other sources which need to be subtracted from the mineral oil components. The review focuses on the interpretation and integration of chromatograms related to food contamination by mineral oil from paperboard boxes (off-set printing inks and recycled fibers), if possible distinguishing between various sources of mineral oil. Typical chromatograms are shown for relevant components and interferences as well as food samples encountered on the market. Details are pointed out which may provide relevant information. Integration is shown for examples of paperboard packaging materials as well as various foods. Finally the uncertainty of the analysis and limit of quantitation are discussed for specific examples. They primarily result from the interpretation of the chromatogram, manually placing the baseline and cuts for taking off extraneous components. Without previous enrichment, the limit of quantitation is between around 0.1 mg/kg for foods with a low fat content and 2.5 mg/kg for fats and oils. The measurement uncertainty can be kept clearly below 20% for most samples. Copyright © 2012 Elsevier B.V. All rights reserved.

Combining Mixture Components for Clustering*

PubMed Central

Baudry, Jean-Patrick; Raftery, Adrian E.; Celeux, Gilles; Lo, Kenneth; Gottardo, Raphaël

2010-01-01

Model-based clustering consists of fitting a mixture model to data and identifying each cluster with one of its components. Multivariate normal distributions are typically used. The number of clusters is usually determined from the data, often using BIC. In practice, however, individual clusters can be poorly fitted by Gaussian distributions, and in that case model-based clustering tends to represent one non-Gaussian cluster by a mixture of two or more Gaussian distributions. If the number of mixture components is interpreted as the number of clusters, this can lead to overestimation of the number of clusters. This is because BIC selects the number of mixture components needed to provide a good approximation to the density, rather than the number of clusters as such. We propose first selecting the total number of Gaussian mixture components, K, using BIC and then combining them hierarchically according to an entropy criterion. This yields a unique soft clustering for each number of clusters less than or equal to K. These clusterings can be compared on substantive grounds, and we also describe an automatic way of selecting the number of clusters via a piecewise linear regression fit to the rescaled entropy plot. We illustrate the method with simulated data and a flow cytometry dataset. Supplemental Materials are available on the journal Web site and described at the end of the paper. PMID:20953302

Method of producing exfoliated graphite composite compositions for fuel cell flow field plates

DOEpatents

Zhamu, Aruna; Shi, Jinjun; Guo, Jiusheng; Jang, Bor Z

2014-04-08

A method of producing an electrically conductive composite composition, which is particularly useful for fuel cell bipolar plate applications. The method comprises: (a) providing a supply of expandable graphite powder; (b) providing a supply of a non-expandable powder component comprising a binder or matrix material; (c) blending the expandable graphite with the non-expandable powder component to form a powder mixture wherein the non-expandable powder component is in the amount of between 3% and 60% by weight based on the total weight of the powder mixture; (d) exposing the powder mixture to a temperature sufficient for exfoliating the expandable graphite to obtain a compressible mixture comprising expanded graphite worms and the non-expandable component; (e) compressing the compressible mixture at a pressure within the range of from about 5 psi to about 50,000 psi in predetermined directions into predetermined forms of cohered graphite composite compact; and (f) treating the so-formed cohered graphite composite to activate the binder or matrix material thereby promoting adhesion within the compact to produce the desired composite composition. Preferably, the non-expandable powder component further comprises an isotropy-promoting agent such as non-expandable graphite particles. Further preferably, step (e) comprises compressing the mixture in at least two directions. The method leads to composite plates with exceptionally high thickness-direction electrical conductivity.

Complex Odor from Plants under Attack: Herbivore's Enemies React to the Whole, Not Its Parts

PubMed Central

van Wijk, Michiel; de Bruijn, Paulien J. A.; Sabelis, Maurice W.

2011-01-01

Background Insect herbivory induces plant odors that attract herbivores' natural enemies. Assuming this attraction emerges from individual compounds, genetic control over odor emission of crops may provide a rationale for manipulating the distribution of predators used for pest control. However, studies on odor perception in vertebrates and invertebrates suggest that olfactory information processing of mixtures results in odor percepts that are a synthetic whole and not a set of components that could function as recognizable individual attractants. Here, we ask if predators respond to herbivore-induced attractants in odor mixtures or to odor mixture as a whole. Methodology/Principal Findings We studied a system consisting of Lima bean, the herbivorous mite Tetranychus urticae and the predatory mite Phytoseiulus persimilis. We found that four herbivore-induced bean volatiles are not attractive in pure form while a fifth, methyl salicylate (MeSA), is. Several reduced mixtures deficient in one component compared to the full spider-mite induced blend were not attractive despite the presence of MeSA indicating that the predators cannot detect this component in these odor mixtures. A mixture of all five HIPV is most attractive, when offered together with the non-induced odor of Lima bean. Odors that elicit no response in their pure form were essential components of the attractive mixture. Conclusions/Significance We conclude that the predatory mites perceive odors as a synthetic whole and that the hypothesis that predatory mites recognize attractive HIPV in odor mixtures is unsupported. PMID:21765908

Organic fluid permeation through fluoropolymer membranes

DOEpatents

Nemser, Stuart M.; Kosaraju, Praveen; Bowser, John

2015-07-14

Separation of the components of liquid mixtures is achieved by contacting a liquid mixture with a nonporous membrane having a fluoropolymer selectively permeable layer and imposing a pressure gradient across the membrane from feed side to permeate side. Unusually high transmembrane flux is obtained when the membrane is subjected to one or more process conditions prior to separation. These include (a) leaving some residual amount of membrane casting solvent in the membrane, and (b) contacting the membrane with a component of the mixture to be separated for a duration effective to saturate the membrane with the component.

Regional patterns of pesticide concentrations in surface waters of New York in 1997

USGS Publications Warehouse

Phillips, P.J.; Eckhardt, D.A.; Freehafer, D.A.; Wall, G.R.; Ingleston, H.H.

2002-01-01

The predominant mixtures of pesticides found in New York surface waters consist of five principal components. First, herbicides commonly used on corn (atrazine, metolachlor, alachlor, cyanazine) and a herbicide degradate (deethylatrazine) were positively correlated to a corn-herbicide component, and watersheds with the highest corn-herbicide component scores were those in which large amounts of row crops are grown. Second, two insecticides (diazinon and carbaryl) and one herbicide (prometon) widely used in urban and residential settings were positively correlated to an urban/residential component. Watersheds with the highest urban/residential component scores were those with large amounts of urban and residential land use. A third component was related to two herbicides (EPTC and cyanazine) used on dry beans and corn, the fourth to an herbicide (simazine) and an insecticide (carbaryl) commonly used in orchards and vineyards, and the fifth to an herbicide (DCPA). Results of this study indicate that this approach can be used to: (1) identify common mixtures of pesticides in surface waters, (2) relate these mixtures to land use and pesticide applications, and (3) indicate regions where these mixtures of pesticides are commonly found.

Photolithography and Fluorescence Correlation Spectroscopy used to examine the rates of exchange in reverse micelle systems

NASA Astrophysics Data System (ADS)

Norris, Zach; Mawson, Cara; Johnson, Kyron; Kessler, Sarah; Rebecca, Anne; Wolf, Nathan; Lim, Michael; Nucci, Nathaniel

Reverse micelles are molecular complexes that encapsulate a nanoscale pool of water in a surfactant shell dissolved in non-polar solvent. These complexes have a wide range of applications, and in all cases, the degree to which reverse micelles (RM) exchange their contents is relevant for their use. Despite its importance, this aspect of RM behavior is poorly understood. Photolithography is employed here to create micro and nano scale fluidic systems in which mixing rates can be precisely measured using fluorescence correlation spectroscopy (FCS). Micro-channel patterns are etched using reactive ion etching process into a layer of silicon dioxide on crystalline silicon substrates. Solutions containing mixtures of reverse micelles, proteins, and fluorophores are placed into reservoirs in the patterns, while diffusion and exchange between RMs is monitored using a FCS system built from a modified confocal Raman spectrometer. Using this approach, the diffusion and exchange rates for RM systems are measured as a function of the components of the RM mixture. Funding provided by Rowan University.

SPATIALLY RESOLVED SPECTROSCOPY OF EUROPA: THE DISTINCT SPECTRUM OF LARGE-SCALE CHAOS

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

Fischer, P. D.; Brown, M. E.; Hand, K. P., E-mail: pfischer@caltech.edu

2015-11-15

We present a comprehensive analysis of spatially resolved moderate spectral resolution near-infrared spectra obtained with the adaptive optics system at the Keck Observatory. We identify three compositionally distinct end member regions: the trailing hemisphere bullseye, the leading hemisphere upper latitudes, and a third component associated with leading hemisphere chaos units. We interpret the composition of the three end member regions to be dominated by irradiation products, water ice, and evaporite deposits or salt brines, respectively. The third component is associated with geological features and distinct from the geography of irradiation, suggesting an endogenous identity. Identifying the endogenous composition is ofmore » particular interest for revealing the subsurface composition. However, its spectrum is not consistent with linear mixtures of the salt minerals previously considered relevant to Europa. The spectrum of this component is distinguished by distorted hydration features rather than distinct spectral features, indicating hydrated minerals but making unique identification difficult. In particular, it lacks features common to hydrated sulfate minerals, challenging the traditional view of an endogenous salty component dominated by Mg-sulfates. Chloride evaporite deposits are one possible alternative.« less

Sensitivity of the immature rat uterotrophic assay to mixtures of estrogens.

PubMed Central

Tinwell, Helen; Ashby, John

2004-01-01

We have evaluated whether mixtures of estrogens, present in the mix at doses that are individually inactive in the immature rat uterotrophic assay, can give a uterotrophic response. Seven chemicals were evaluated: nonylphenol, bisphenol A (BPA), methoxychlor, genistein (GEN), estradiol, diethylstilbestrol, and ethinyl estradiol. Dose responses in the uterotrophic assay were constructed for each chemical. The first series of experiments involved evaluating binary mixtures of BPA and GEN at dose levels that gave moderate uterotrophic responses when tested individually. The mixtures generally showed an intermediate or reduced uterotrophic effect compared with when the components of the mixture were tested alone at the dose used in the mixture. The next series of experiments used a multicomponent (complex) mixture of all seven chemicals evaluated at doses that gave either weakly positive or inactive uterotrophic responses when tested individually in the assay. Doses that were nominally equi-uterotrophic ranged over approximately six orders of magnitude for the seven chemicals. Doses of agents that gave a weak uterotrophic response when tested individually gave a marginally enhanced positive response in the assay when tested combined as a mixture. Doses of agents that gave a negative uterotrophic response when tested individually gave a positive response when tested as a mixture. These data indicate that a variety of different estrogen receptor (ER) agonists, present individually at subeffective doses, can act simultaneously to evoke an ER-regulated response. However, translating these findings into the process of environmental hazard assessment will be difficult. The simple addition of the observed, or predicted, activities for the components of a mixture is confirmed here to be inappropriate and to overestimate the actual effect induced by the mixture. Equally, isobole analysis is only suitable for two- or three-component mixtures, and concentration addition requires access to dose-response data and EC50 values (concentration giving 50% of the maximum response) for the individual components of the mixture--requirements that will rarely be fulfilled for complex environmental samples. Given these uncertainties, we conclude that it may be most expedient to select and bioassay whole environmental mixtures of potential concern. PMID:15064164

Systematic developmental neurotoxicity assessment of a representative PAH Superfund mixture using zebrafish.

PubMed

Geier, Mitra C; James Minick, D; Truong, Lisa; Tilton, Susan; Pande, Paritosh; Anderson, Kim A; Teeguardan, Justin; Tanguay, Robert L

2018-04-06

Superfund sites often consist of complex mixtures of polycyclic aromatic hydrocarbons (PAHs). It is widely recognized that PAHs pose risks to human and environmental health, but the risks posed by exposure to PAH mixtures are unclear. We constructed an environmentally relevant PAH mixture with the top 10 most prevalent PAHs (SM10) from a Superfund site derived from environmental passive sampling data. Using the zebrafish model, we measured body burden at 48 hours post fertilization (hpf) and evaluated the developmental and neurotoxicity of SM10 and the 10 individual constituents at 24 hours post fertilization (hpf) and 5 days post fertilization (dpf). Zebrafish embryos were exposed from 6 to 120 hpf to (1) the SM10 mixture, (2) a variety of individual PAHs: pyrene, fluoranthene, retene, benzo[a]anthracene, chrysene, naphthalene, acenaphthene, phenanthrene, fluorene, and 2-methylnaphthalene. We demonstrated that SM10 and only 3 of the individual PAHs were developmentally toxic. Subsequently, we constructed and exposed developing zebrafish to two sub-mixtures: SM3 (comprised of 3 of the developmentally toxicity PAHs) and SM7 (7 non-developmentally toxic PAHs). We found that the SM3 toxicity profile was similar to SM10, and SM7 unexpectedly elicited developmental toxicity unlike that seen with its individual components. The results demonstrated that the overall developmental toxicity in the mixtures could be explained using the general concentration addition model. To determine if exposures activated the AHR pathway, spatial expression of CYP1A was evaluated in the 10 individual PAHs and the 3 mixtures at 5 dpf. Results showed activation of AHR in the liver and vasculature for the mixtures and some individual PAHs. Embryos exposed to SM10 during development and raised in chemical-free water into adulthood exhibited decreased learning and responses to startle stimulus indicating that developmental SM10 exposures affect neurobehavior. Collectively, these results exemplify the utility of zebrafish to investigate the developmental and neurotoxicity of complex mixtures. Copyright © 2018 Elsevier Inc. All rights reserved.

Impact of Chemical Proportions on the Acute Neurotoxicity of a Mixture of Seven Carbamates in Preweanling and Adult Rats

EPA Science Inventory

Statistical design and environmental relevance are important aspects of studies of chemical mixtures, such as pesticides. We used a dose-additivity model to test experimentally the default assumptions of dose-additivity for two mixtures of seven N-methylcarbamates (carbaryl, carb...

Cumulative effects of anti-androgenic chemical mixtures and their relevance to human health risk assessment

EPA Science Inventory

Kembra L. Howdeshell and L. Earl Gray, Jr.Toxicological studies of defined chemical mixtures assist human health risk assessment by characterizing the joint action of chemicals. This presentation will review the effects of anti-androgenic chemical mixtures on reproductive tract d...

An approach for evaluating the respiratory irritation of mixtures: application to metalworking fluids.

PubMed

Schaper, M M; Detwiler-Okabayashi, K A

1995-01-01

Recently, the sensory and pulmonary irritating properties of ten metalworking fluids (MWF) were assessed using a mouse bioassay. Relative potency of the MWFs was estimated, but it was not possible to identify the component(s) responsible for the the respiratory irritation induced by each MWF. One of the ten fluids, MWF "ET", produced sensory and pulmonary irritation in mice, and it was of moderate potency in comparison to the other nine MWFs. MWF "E" had three major components: tall oil fatty acids (TOFA), sodium sulfonate (SA), and paraffinic oil (PO). In the present study, the sensory and pulmonary irritating properties of these individual components of MWF "E" were evaluated. Mixtures of the three components were also prepared and similarly evaluated. This analysis revealed that the sensory irritation from MWF "E" was largely due to TOFA, whereas SA produced the pulmonary irritation observed with MWF "E". Both TOFA and SA were more potent irritants than was MWF "E", and the potency of TOFA and/or SA was diminished through combination with PO. There was no evidence of synergism of the components when combined to form MWF "E". This approach for identifying the biologically "active" component(s) in a mixture should be useful for other MWFs. Furthermore, the approach should be easily adapted for other applications involving concerns with mixtures.

Herbicide mixtures at high doses slow the evolution of resistance in experimentally evolving populations of Chlamydomonas reinhardtii.

PubMed

Lagator, Mato; Vogwill, Tom; Mead, Andrew; Colegrave, Nick; Neve, Paul

2013-05-01

The widespread evolution of resistance to herbicides is a pressing issue in global agriculture. Evolutionary principles and practices are key to the management of this threat to global food security. The application of mixtures of herbicides has been advocated as an anti-resistance strategy, without substantial empirical support for its validation. We evolved experimentally populations of the unicellular green chlorophyte, Chlamydomonas reinhardtii, to minimum inhibitory concentrations (MICs) of single-herbicide modes of action and to pair-wise and three-way mixtures between different herbicides at various total combined doses. Herbicide mixtures were most effective when each component was applied at or close to its MIC. When doses were high, increasing the number of mixture components was also effective in reducing the evolution of resistance. Employing mixtures at low combined doses did not retard resistance evolution, even accelerating the evolution of resistance to some components. At low doses, increasing the number of herbicides in the mixture tended to select for more generalist resistance (cross-resistance). Our results reinforce findings from the antibiotic resistance literature and confirm that herbicide mixtures can be very effective for resistance management, but that mixtures should only be employed where the economic and environmental context permits the applications of high combined doses. © 2013 The Authors. New Phytologist © 2013 New Phytologist Trust.

Detection of cocrystal formation based on binary phase diagrams using thermal analysis.

PubMed

Yamashita, Hiroyuki; Hirakura, Yutaka; Yuda, Masamichi; Teramura, Toshio; Terada, Katsuhide

2013-01-01

Although a number of studies have reported that cocrystals can form by heating a physical mixture of two components, details surrounding heat-induced cocrystal formation remain unclear. Here, we attempted to clarify the thermal behavior of a physical mixture and cocrystal formation in reference to a binary phase diagram. Physical mixtures prepared using an agate mortar were heated at rates of 2, 5, 10, and 30 °C/min using differential scanning calorimetry (DSC). Some mixtures were further analyzed using X-ray DSC and polarization microscopy. When a physical mixture consisting of two components which was capable of cocrystal formation was heated using DSC, an exothermic peak associated with cocrystal formation was detected immediately after an endothermic peak. In some combinations, several endothermic peaks were detected and associated with metastable eutectic melting, eutectic melting, and cocrystal melting. In contrast, when a physical mixture of two components which is incapable of cocrystal formation was heated using DSC, only a single endothermic peak associated with eutectic melting was detected. These experimental observations demonstrated how the thermal events were attributed to phase transitions occurring in a binary mixture and clarified the relationship between exothermic peaks and cocrystal formation.

Bayesian kernel machine regression for estimating the health effects of multi-pollutant mixtures.

PubMed

Bobb, Jennifer F; Valeri, Linda; Claus Henn, Birgit; Christiani, David C; Wright, Robert O; Mazumdar, Maitreyi; Godleski, John J; Coull, Brent A

2015-07-01

Because humans are invariably exposed to complex chemical mixtures, estimating the health effects of multi-pollutant exposures is of critical concern in environmental epidemiology, and to regulatory agencies such as the U.S. Environmental Protection Agency. However, most health effects studies focus on single agents or consider simple two-way interaction models, in part because we lack the statistical methodology to more realistically capture the complexity of mixed exposures. We introduce Bayesian kernel machine regression (BKMR) as a new approach to study mixtures, in which the health outcome is regressed on a flexible function of the mixture (e.g. air pollution or toxic waste) components that is specified using a kernel function. In high-dimensional settings, a novel hierarchical variable selection approach is incorporated to identify important mixture components and account for the correlated structure of the mixture. Simulation studies demonstrate the success of BKMR in estimating the exposure-response function and in identifying the individual components of the mixture responsible for health effects. We demonstrate the features of the method through epidemiology and toxicology applications. © The Author 2014. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

An algorithm for separation of mixed sparse and Gaussian sources

PubMed Central

Akkalkotkar, Ameya

2017-01-01

Independent component analysis (ICA) is a ubiquitous method for decomposing complex signal mixtures into a small set of statistically independent source signals. However, in cases in which the signal mixture consists of both nongaussian and Gaussian sources, the Gaussian sources will not be recoverable by ICA and will pollute estimates of the nongaussian sources. Therefore, it is desirable to have methods for mixed ICA/PCA which can separate mixtures of Gaussian and nongaussian sources. For mixtures of purely Gaussian sources, principal component analysis (PCA) can provide a basis for the Gaussian subspace. We introduce a new method for mixed ICA/PCA which we call Mixed ICA/PCA via Reproducibility Stability (MIPReSt). Our method uses a repeated estimations technique to rank sources by reproducibility, combined with decomposition of multiple subsamplings of the original data matrix. These multiple decompositions allow us to assess component stability as the size of the data matrix changes, which can be used to determinine the dimension of the nongaussian subspace in a mixture. We demonstrate the utility of MIPReSt for signal mixtures consisting of simulated sources and real-word (speech) sources, as well as mixture of unknown composition. PMID:28414814

An algorithm for separation of mixed sparse and Gaussian sources.

PubMed

Akkalkotkar, Ameya; Brown, Kevin Scott

2017-01-01

Independent component analysis (ICA) is a ubiquitous method for decomposing complex signal mixtures into a small set of statistically independent source signals. However, in cases in which the signal mixture consists of both nongaussian and Gaussian sources, the Gaussian sources will not be recoverable by ICA and will pollute estimates of the nongaussian sources. Therefore, it is desirable to have methods for mixed ICA/PCA which can separate mixtures of Gaussian and nongaussian sources. For mixtures of purely Gaussian sources, principal component analysis (PCA) can provide a basis for the Gaussian subspace. We introduce a new method for mixed ICA/PCA which we call Mixed ICA/PCA via Reproducibility Stability (MIPReSt). Our method uses a repeated estimations technique to rank sources by reproducibility, combined with decomposition of multiple subsamplings of the original data matrix. These multiple decompositions allow us to assess component stability as the size of the data matrix changes, which can be used to determinine the dimension of the nongaussian subspace in a mixture. We demonstrate the utility of MIPReSt for signal mixtures consisting of simulated sources and real-word (speech) sources, as well as mixture of unknown composition.

The Umov effect in application to an optically thin two-component cloud of cosmic dust

NASA Astrophysics Data System (ADS)

Zubko, Evgenij; Videen, Gorden; Zubko, Nataliya; Shkuratov, Yuriy

2018-04-01

The Umov effect is an inverse correlation between linear polarization of the sunlight scattered by an object and its geometric albedo. The Umov effect has been observed in particulate surfaces, such as planetary regoliths, and recently it also was found in single-scattering small dust particles. Using numerical modeling, we study the Umov effect in a two-component mixture of small irregularly shaped particles. Such a complex chemical composition is suggested in cometary comae and other types of optically thin clouds of cosmic dust. We find that the two-component mixtures of small particles also reveal the Umov effect regardless of the chemical composition of their end-member components. The interrelation between log(Pmax) and log(A) in a two-component mixture of small irregularly shaped particles appears either in a straight linear form or in a slightly curved form. This curvature tends to decrease while the index n in a power-law size distribution r-n grows; at n > 2.5, the log(Pmax)-log(A) diagrams are almost straight linear in appearance. The curvature also noticeably decreases with the packing density of constituent material in irregularly shaped particles forming the mixture. That such a relation exists suggest the Umov effect may also be observed in more complex mixtures.

The Umov effect in application to an optically thin two-component cloud of cosmic dust

NASA Astrophysics Data System (ADS)

Zubko, Evgenij; Videen, Gorden; Zubko, Nataliya; Shkuratov, Yuriy

2018-07-01

The Umov effect is an inverse correlation between linear polarization of the sunlight scattered by an object and its geometric albedo. The Umov effect has been observed in particulate surfaces, such as planetary regoliths, and recently it also was found in single-scattering small dust particles. Using numerical modelling, we study the Umov effect in a two-component mixture of small irregularly shaped particles. Such a complex chemical composition is suggested in cometary comae and other types of optically thin clouds of cosmic dust. We find that the two-component mixtures of small particles also reveal the Umov effect regardless of the chemical composition of their end-member components. The interrelation between log(Pmax) and log(A) in a two-component mixture of small irregularly shaped particles appears either in a straight linear form or in a slightly curved form. This curvature tends to decrease while the index n in a power-law size distribution r-n grows; at n > 2.5, the log(Pmax)-log(A) diagrams are almost straight linear in appearance. The curvature also noticeably decreases with the packing density of constituent material in irregularly shaped particles forming the mixture. That such a relation exists suggests the Umov effect may also be observed in more complex mixtures.

TESTING FOR ADDITIVITY IN THE LOW DOSE REGION OF AN ENVIRONMENTALLY RELEVANT MIXTURE OF 18 OLYHALOGENATED AROMATIC HYDROCARBONS.

EPA Science Inventory

A common default assumption in risk assessment of chemical mixtures is that the chemicals combine additively in the low dose region. Under additivity, with information from single chemical dose-response data, the risk associated with the mixture can be estimated. The objective ...

DETERMINING A ROBUST D-OPTIMAL DESIGN FOR TESTING FOR DEPARTURE FROM ADDITIVITY IN A MIXTURE OF FOUR PFAAS

EPA Science Inventory

Our objective was to determine an optimal experimental design for a mixture of perfluoroalkyl acids (PFAAs) that is robust to the assumption of additivity. Of particular focus to this research project is whether an environmentally relevant mixture of four PFAAs with long half-liv...

Secondary organic aerosol and ozone formation from photo-oxidation of unburned diesel fuel in a surrogate atmospheric environment

NASA Astrophysics Data System (ADS)

Li, Weihua; Cocker, David R.

2018-07-01

Diesel fuel is a complex mixture of intermediate volatility organic compounds (IVOCs). Previous studies focused on secondary organic aerosol (SOA) and ozone formation from photo-oxidation of organic vapor from diesel exhaust and their components such as aromatics and heavy alkanes. However, there are few studies on atmospheric behavior of unburnt diesel. Therefore, in this study, ten unburnt #2 commercial diesel samples and one FACE9A research diesel fuel were photo-oxidized in the University of California Riverside, College of Engineering-Center for Environmental Research & Technology dual environmental chambers to investigate their SOA and ozone production potential. Photochemical aging rapidly produced significant SOA (yield ∼20.3-37.7%) in the presence of a surrogate reactive organic gas (ROG) mixture used to mimic urban atmospheric reactivity. SOA yields were consistent with n-Heptadecane yields under similar conditions. Doubling NOx concentrations within relevant urban concentration levels enhanced SOA formation by 33% and ozone formation by 48%. SOA formation in this study was approximately fourteen times higher than previously reported for very high NOx conditions. An SOA experiment designed to mimic the previous work achieved similar yields to the earlier work. SOA formed under urban relevant NOx concentrations were consistent with semi-volatile-oxygenated organic aerosol (SV-OOA) and underwent little further chemical processing once produced.

Analysis of Minor Component Segregation in Ternary Powder Mixtures

NASA Astrophysics Data System (ADS)

Asachi, Maryam; Hassanpour, Ali; Ghadiri, Mojtaba; Bayly, Andrew

2017-06-01

In many powder handling operations, inhomogeneity in powder mixtures caused by segregation could have significant adverse impact on the quality as well as economics of the production. Segregation of a minor component of a highly active substance could have serious deleterious effects, an example is the segregation of enzyme granules in detergent powders. In this study, the effects of particle properties and bulk cohesion on the segregation tendency of minor component are analysed. The minor component is made sticky while not adversely affecting the flowability of samples. The segregation extent is evaluated using image processing of the photographic records taken from the front face of the heap after the pouring process. The optimum average sieve cut size of components for which segregation could be reduced is reported. It is also shown that the extent of segregation is significantly reduced by applying a thin layer of liquid to the surfaces of minor component, promoting an ordered mixture.

Evaluation of drug-carrier interactions in quaternary powder mixtures containing perindopril tert-butylamine and indapamide.

PubMed

Voelkel, Adam; Milczewska, Kasylda; Teżyk, Michał; Milanowski, Bartłomiej; Lulek, Janina

2016-04-30

Interactions occurring between components in the quaternary powder mixtures consisting of perindopril tert-butylamine, indapamide (active pharmaceutical ingredients), carrier substance and hydrophobic colloidal silica were examined. Two grades of lactose monohydrate: Spherolac(®) 100 and Granulac(®) 200 and two types of microcrystalline cellulose: M101D+ and Vivapur(®) 102 were used as carriers. We determined the size distribution (laser diffraction method), morphology (scanning electron microscopy) and a specific surface area of the powder particles (by nitrogen adsorption-desorption). For the determination of the surface energy of powder mixtures the method of inverse gas chromatography was applied. Investigated mixtures were characterized by surface parameters (dispersive component of surface energy, specific interactions parameters, specific surface area), work of adhesion and cohesion as well as Flory-Huggins parameter χ23('). Results obtained for all quaternary powder mixtures indicate existence of interactions between components. The strongest interactions occur for both blends with different types of microcrystalline cellulose (PM-1 and PM-4) while much weaker ones for powder mixtures with various types of lactose (PM-2 and PM-3). Published by Elsevier B.V.

Use of Mixture Designs to Investigate Contribution of Minor Sex Pheromone Components to Trap Catch of the Carpenterworm Moth, Chilecomadia valdiviana.

PubMed

Lapointe, Stephen L; Barros-Parada, Wilson; Fuentes-Contreras, Eduardo; Herrera, Heidy; Kinsho, Takeshi; Miyake, Yuki; Niedz, Randall P; Bergmann, Jan

2017-12-01

Field experiments were carried out to study responses of male moths of the carpenterworm, Chilecomadia valdiviana (Lepidoptera: Cossidae), a pest of tree and fruit crops in Chile, to five compounds previously identified from the pheromone glands of females. Previously, attraction of males to the major component, (7Z,10Z)-7,10-hexadecadienal, was clearly demonstrated while the role of the minor components was uncertain due to the use of an experimental design that left large portions of the design space unexplored. We used mixture designs to study the potential contributions to trap catch of the four minor pheromone components produced by C. valdiviana. After systematically exploring the design space described by the five pheromone components, we concluded that the major pheromone component alone is responsible for attraction of male moths in this species. The need for appropriate experimental designs to address the problem of assessing responses to mixtures of semiochemicals in chemical ecology is described. We present an analysis of mixture designs and response surface modeling and an explanation of why this approach is superior to commonly used, but statistically inappropriate, designs.

Molecular Orientation in Two Component Vapor-Deposited Glasses: Effect of Substrate Temperature and Molecular Shape

NASA Astrophysics Data System (ADS)

Powell, Charles; Jiang, Jing; Walters, Diane; Ediger, Mark

Vapor-deposited glasses are widely investigated for use in organic electronics including the emitting layers of OLED devices. These materials, while macroscopically homogenous, have anisotropic packing and molecular orientation. By controlling this orientation, outcoupling efficiency can be increased by aligning the transition dipole moment of the light-emitting molecules parallel to the substrate. Light-emitting molecules are typically dispersed in a host matrix, as such, it is imperative to understand molecular orientation in two-component systems. In this study we examine two-component vapor-deposited films and the orientations of the constituent molecules using spectroscopic ellipsometry, UV-vis and IR spectroscopy. The role of temperature, composition and molecular shape as it effects molecular orientation is examined for mixtures of DSA-Ph in Alq3 and in TPD. Deposition temperature relative to the glass transition temperature of the two-component mixture is the primary controlling factor for molecular orientation. In mixtures of DSA-Ph in Alq3, the linear DSA-Ph has a horizontal orientation at low temperatures and slight vertical orientation maximized at 0.96Tg,mixture, analogous to one-component films.

Differential gene expression patterns in developing sexually dimorphic rat brain regions exposed to antiandrogenic, estrogenic, or complex endocrine disruptor mixtures: glutamatergic synapses as target.

PubMed

Lichtensteiger, Walter; Bassetti-Gaille, Catherine; Faass, Oliver; Axelstad, Marta; Boberg, Julie; Christiansen, Sofie; Rehrauer, Hubert; Georgijevic, Jelena Kühn; Hass, Ulla; Kortenkamp, Andreas; Schlumpf, Margret

2015-04-01

The study addressed the question whether gene expression patterns induced by different mixtures of endocrine disrupting chemicals (EDCs) administered in a higher dose range, corresponding to 450×, 200×, and 100× high-end human exposure levels, could be characterized in developing brain with respect to endocrine activity of mixture components, and which developmental processes were preferentially targeted. Three EDC mixtures, A-Mix (anti-androgenic mixture) with 8 antiandrogenic chemicals (di-n-butylphthalate, diethylhexylphthalate, vinclozolin, prochloraz, procymidone, linuron, epoxiconazole, and DDE), E-Mix (estrogenic mixture) with 4 estrogenic chemicals (bisphenol A, 4-methylbenzylidene camphor, 2-ethylhexyl 4-methoxycinnamate, and butylparaben), a complex mixture, AEP-Mix, containing the components of A-Mix and E-Mix plus paracetamol, and paracetamol alone, were administered by oral gavage to rat dams from gestation day 7 until weaning. General developmental endpoints were not affected by EDC mixtures or paracetamol. Gene expression was analyzed on postnatal day 6, during sexual brain differentiation, by exon microarray in medial preoptic area in the high-dose group, and by real-time RT-PCR in medial preoptic area and ventromedial hypothalamus in all dose groups. Expression patterns were mixture, sex, and region specific. Effects of the analgesic drug paracetamol, which exhibits antiandrogenic activity in peripheral systems, differed from those of A-Mix. All mixtures had a strong, mixture-specific impact on genes encoding for components of excitatory glutamatergic synapses and genes controlling migration and pathfinding of glutamatergic and GABAergic neurons, as well as genes linked with increased risk of autism spectrum disorders. Because development of glutamatergic synapses is regulated by sex steroids also in hippocampus, this may represent a general target of ECD mixtures.

Sound velocity in five-component air mixtures of various densities

NASA Astrophysics Data System (ADS)

Bogdanova, N. V.; Rydalevskaya, M. A.

2018-05-01

The local equilibrium flows of five-component air mixtures are considered. Gas dynamic equations are derived from the kinetic equations for aggregate values of collision invariants. It is shown that the traditional formula for sound velocity is true in air mixtures considered with the chemical reactions and the internal degrees of freedom. This formula connects the square of sound velocity with pressure and density. However, the adiabatic coefficient is not constant under existing conditions. The analytical expression for this coefficient is obtained. The examples of its calculation in air mixtures of various densities are presented.

Spectroscopic and Chemometric Analysis of Binary and Ternary Edible Oil Mixtures: Qualitative and Quantitative Study.

PubMed

Jović, Ozren; Smolić, Tomislav; Primožič, Ines; Hrenar, Tomica

2016-04-19

The aim of this study was to investigate the feasibility of FTIR-ATR spectroscopy coupled with the multivariate numerical methodology for qualitative and quantitative analysis of binary and ternary edible oil mixtures. Four pure oils (extra virgin olive oil, high oleic sunflower oil, rapeseed oil, and sunflower oil), as well as their 54 binary and 108 ternary mixtures, were analyzed using FTIR-ATR spectroscopy in combination with principal component and discriminant analysis, partial least-squares, and principal component regression. It was found that the composition of all 166 samples can be excellently represented using only the first three principal components describing 98.29% of total variance in the selected spectral range (3035-2989, 1170-1140, 1120-1100, 1093-1047, and 930-890 cm(-1)). Factor scores in 3D space spanned by these three principal components form a tetrahedral-like arrangement: pure oils being at the vertices, binary mixtures at the edges, and ternary mixtures on the faces of a tetrahedron. To confirm the validity of results, we applied several cross-validation methods. Quantitative analysis was performed by minimization of root-mean-square error of cross-validation values regarding the spectral range, derivative order, and choice of method (partial least-squares or principal component regression), which resulted in excellent predictions for test sets (R(2) > 0.99 in all cases). Additionally, experimentally more demanding gas chromatography analysis of fatty acid content was carried out for all specimens, confirming the results obtained by FTIR-ATR coupled with principal component analysis. However, FTIR-ATR provided a considerably better model for prediction of mixture composition than gas chromatography, especially for high oleic sunflower oil.

Underdetermined blind separation of three-way fluorescence spectra of PAHs in water

NASA Astrophysics Data System (ADS)

Yang, Ruifang; Zhao, Nanjing; Xiao, Xue; Zhu, Wei; Chen, Yunan; Yin, Gaofang; Liu, Jianguo; Liu, Wenqing

2018-06-01

In this work, underdetermined blind decomposition method is developed to recognize individual components from the three-way fluorescent spectra of their mixtures by using sparse component analysis (SCA). The mixing matrix is estimated from the mixtures using fuzzy data clustering algorithm together with the scatters corresponding to local energy maximum value in the time-frequency domain, and the spectra of object components are recovered by pseudo inverse technique. As an example, using this method three and four pure components spectra can be blindly extracted from two samples of their mixture, with similarities between resolved and reference spectra all above 0.80. This work opens a new and effective path to realize monitoring PAHs in water by three-way fluorescence spectroscopy technique.

Means and method of detection in chemical separation procedures

DOEpatents

Yeung, Edward S.; Koutny, Lance B.; Hogan, Barry L.; Cheung, Chan K.; Ma, Yinfa

1993-03-09

A means and method for indirect detection of constituent components of a mixture separated in a chemical separation process. Fluorescing ions are distributed across the area in which separation of the mixture will occur to provide a generally uniform background fluorescence intensity. For example, the mixture is comprised of one or more charged analytes which displace fluorescing ions where its constituent components separate to. Fluorescing ions of the same charge as the charged analyte components cause a displacement. The displacement results in the location of the separated components having a reduced fluorescence intensity to the remainder of the background. Detection of the lower fluorescence intensity areas can be visually, by photographic means and methods, or by automated laser scanning.

Means and method of detection in chemical separation procedures

DOEpatents

Yeung, E.S.; Koutny, L.B.; Hogan, B.L.; Cheung, C.K.; Yinfa Ma.

1993-03-09

A means and method are described for indirect detection of constituent components of a mixture separated in a chemical separation process. Fluorescing ions are distributed across the area in which separation of the mixture will occur to provide a generally uniform background fluorescence intensity. For example, the mixture is comprised of one or more charged analytes which displace fluorescing ions where its constituent components separate to. Fluorescing ions of the same charge as the charged analyte components cause a displacement. The displacement results in the location of the separated components having a reduced fluorescence intensity to the remainder of the background. Detection of the lower fluorescence intensity areas can be visually, by photographic means and methods, or by automated laser scanning.

The Predatory Mite Phytoseiulus persimilis Does Not Perceive Odor Mixtures As Strictly Elemental Objects

PubMed Central

de Bruijn, Paulien J. A.; Sabelis, Maurice W.

2010-01-01

Phytoseiulus persimilis is a predatory mite that in absence of vision relies on the detection of herbivore-induced plant odors to locate its prey, the two-spotted spider-mite Tetranychus urticae. This herbivorous prey is feeding on leaves of a wide variety of plant species in different families. The predatory mites respond to numerous structurally different compounds. However, typical spider-mite induced plant compounds do not attract more predatory mites than plant compounds not associated with prey. Because the mites are sensitive to many compounds, components of odor mixtures may affect each other’s perception. Although the response to pure compounds has been well documented, little is known how interactions among compounds affect the response to odor mixtures. We assessed the relation between the mites’ responses elicited by simple mixtures of two compounds and by the single components of these mixtures. The preference for the mixture was compared to predictions under three conceptual models, each based on one of the following assumptions: (1) the responses elicited by each of the individual components can be added to each other; (2) they can be averaged; or (3) one response overshadows the other. The observed response differed significantly from the response predicted under the additive response, average response, and overshadowing response model in 52, 36, and 32% of the experimental tests, respectively. Moreover, the behavioral responses elicited by individual compounds and their binary mixtures were determined as a function of the odor concentration. The relative contribution of each component to the behavioral response elicited by the mixture varied with the odor concentration, even though the ratio of both compounds in the mixture was kept constant. Our experiments revealed that compounds that elicited no response had an effect on the response elicited by binary mixtures that they were part of. The results are not consistent with the hypothesis that P. persimilis perceives odor mixtures as a collection of strictly elemental objects. They suggest that odor mixtures rather are perceived as one synthetic whole. Electronic supplementary material The online version of this article (doi:10.1007/s10886-010-9858-3) contains supplementary material, which is available to authorized users. PMID:20872172

Adsorption of sophorolipid biosurfactants on their own and mixed with sodium dodecyl benzene sulfonate, at the air/water interface.

PubMed

Chen, Minglei; Dong, Chuchuan; Penfold, Jeff; Thomas, Robert K; Smyth, Thomas J P; Perfumo, Amedea; Marchant, Roger; Banat, Ibrahim M; Stevenson, Paul; Parry, Alyn; Tucker, Ian; Campbell, Richard A

2011-07-19

The adsorption of the lactonic (LS) and acidic (AS) forms of sophorolipid and their mixtures with the anionic surfactant sodium dodecyl benzene sulfonate (LAS) has been measured at the air/water interface by neutron reflectivity, NR. The AS and LS sophorolipids adsorb with Langmuir-like adsorption isotherms. The more hydrophobic LS is more surface active than the AS, with a lower critical micellar concentration, CMC, and stronger surface adsorption, with an area/molecule ∼70 Å(2) compared with 85 Å(2) for the AS. The acidic sophorolipid shows a maximum in its adsorption at the CMC which appears to be associated with a mixture of different isomeric forms. The binary LS/AS and LS/LAS mixtures show a strong surface partitioning in favor of the more surface active and hydrophobic LS component but are nevertheless consistent with ideal mixing at the interface. In contrast, the surface composition of the AS/LAS mixture is much closer to the solution composition, but the surface mixing is nonideal and can be accounted for by regular solution theory, RST. In the AS/LS/LAS ternary mixtures, the surface adsorption is dominated by the sophorolipid, and especially the LS component, in a way that is not consistent with the observations for the binary mixtures. The extreme partitioning in favor of the sophorolipid for the LAS/LS/AS (1:2) mixtures is attributed to a reduction in the packing constraints at the surface due to the AS component. Measurements of the surface structure reveal a compact monolayer for LS and a narrow solvent region for LS, LS/AS, and LS/LAS mixtures, consistent with the more hydrophobic nature of the LS component. The results highlight the importance of the relative packing constraints on the adsorption of multicomponent mixtures, and the impact of the lactonic form of the sophorolipid on the adsorption of the sophorolipid/LAS mixtures.

Chirality-sensitive microwave spectroscopy - application to terpene molecules

NASA Astrophysics Data System (ADS)

Schnell, Melanie

Most molecules of biochemical relevance are chiral. Even though the physical properties of two enantiomers are nearly identical, they might exhibit completely different biochemical effects, such as different odor in the case of carvone. In nature and as products of chemical syntheses, chiral molecules often exist in mixtures with other chiral molecules. The analysis of these complex mixtures to identify the molecular components, to determine which enantiomers are present, and to measure the enantiomeric excesses (ee) is still one of the challenging and very important tasks of analytical chemistry. We recently experimentally demonstrated a new method of differentiating enantiomeric pairs of chiral molecules in the gas phase. It is based on broadband rotational spectroscopy and is a three-wave mixing process that involves a closed cycle of three rotational transitions. The phase of the acquired signal bares the signature of the enantiomer, as it depends upon the product of the transition dipole moments. Furthermore, because the signal amplitude is proportional to the ee, this technique allows not only for determining which enantiomer is in excess, but also by how much. A unique advantage of our technique is that it can also be applied to mixtures of chiral molecules, even when the molecules are very similar. In my lecture, I will introduce the technique and give an update on the recent developments.

Designing a mixture experiment when the components are subject to a nonlinear multiple-component constraint

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

Piepel, Greg F.; Cooley, Scott K.; Vienna, John D.

This article presents a case study of developing an experimental design for a constrained mixture experiment when the experimental region is defined by single-component constraints (SCCs), linear multiple-component constraints (MCCs), and a nonlinear MCC. Traditional methods and software for designing constrained mixture experiments with SCCs and linear MCCs are not directly applicable because of the nonlinear MCC. A modification of existing methodology to account for the nonlinear MCC was developed and is described in this article. The case study involves a 15-component nuclear waste glass example in which SO3 is one of the components. SO3 has a solubility limit inmore » glass that depends on the composition of the balance of the glass. A goal was to design the experiment so that SO3 would not exceed its predicted solubility limit for any of the experimental glasses. The SO3 solubility limit had previously been modeled by a partial quadratic mixture (PQM) model expressed in the relative proportions of the 14 other components. The PQM model was used to construct a nonlinear MCC in terms of all 15 components. In addition, there were SCCs and linear MCCs. This article discusses the waste glass example and how a layered design was generated to (i) account for the SCCs, linear MCCs, and nonlinear MCC and (ii) meet the goals of the study.« less

Investigation of antioxidant properties of metal ascorbates and their mixtures by voltammetry

NASA Astrophysics Data System (ADS)

Vtorushina, A. N.; Nikonova, E. D.

2015-04-01

The paper describes modern ways for selection of anti-radical substances. Molding of such components with a carbon-based material decreases the rate of its oxidative destruction. Addition of such a component to a carbon-based material decreases the rate of its oxidative destruction. The purpose of this study is to determine the antioxidant activity of ascorbates metals (Ca, Mg, Li, Co, Fe), used in the practice of medicine, as well as mixtures based on them together with well-known antioxidants. In this article we examine the effect of metals on the process of ascorbate oxygen electroreduction. From these ascorbates lithium and magnesium ascorbate showed the greatest activity toward cathode oxygen reduction process. Also mixtures with well-known examined antioxidants ascorbate (glucose, dihydroquercetin) were investigated at different concentrations of components. It is shown that the multicomponent mixtures exhibit lower activity than the individual drugs. Recommended the creation of drugs on the basis of ascorbate Mg and Li with not more than 3 number of components.

Combined centrifugal force/gravity gas/liquid separator system

NASA Astrophysics Data System (ADS)

Lema, Luis E.

1993-04-01

A gas/liquid separator system has an outer enclosing tank filled with a demisting packing material. The tank has a gas outlet port and a liquid outlet port located at its top and bottom, respectively. At least one cylindrical, centrifugal force gas/liquid separator is vertically aligned and centrally located within the tank and is surrounded by the packing material. The cylindrical separator receives a gas/liquid mixture, separates the mixture into respective substantially gas and substantially liquid components, and allows the substantially gas components to exit its gas escape port. It also allows the substantially liquid components to exit its liquid escape port. The packing material in the tank further separates the substantially gas and liquid components as they rise and fall, respectively, through the packing material. An inflow line introduces the mixture into the cylindrical separator. The inflow line is upwardly inclined in a direction of flow of the mixture at a point where the inflow line communicates with the cylindrical separator.

A long-term assessment of pesticide mixture effects on aquatic invertebrate communities.

PubMed

Hasenbein, Simone; Lawler, Sharon P; Geist, Juergen; Connon, Richard E

2016-01-01

To understand the potential effects of pesticide mixtures on aquatic ecosystems, studies that incorporate increased ecological relevance are crucial. Using outdoor mesocosms, the authors examined long-term effects on aquatic invertebrate communities of tertiary mixtures of commonly used pesticides: 2 pyrethroids (permethrin, λ-cyhalothrin) and an organophosphate (chlorpyrifos). Application scenarios were based on environmentally relevant concentrations and stepwise increases of lethal concentrations from 10% (LC10) to 50% (LC50) based on laboratory tests on Hyalella azteca and Chironomus dilutus; repeated applications were meant to generally reflect runoff events in a multiple-grower or homeowner watershed. Pyrethroids rapidly dissipated from the water column, whereas chlorpyrifos was detectable even 6 wk after application. Twelve of 15 macroinvertebrate and 10 of 16 zooplankton taxa responded to contaminant exposures. The most sensitive taxa were the snail Radix sp., the amphipod H. azteca, the water flea Daphnia magna, and copepods. Environmentally relevant concentrations had acute effects on D. magna and H. azteca (occurring 24 h after application), whereas lag times were more pronounced in Radix sp. snails and copepods, indicating chronic sublethal responses. Greatest effects on zooplankton communities were observed in environmentally relevant concentration treatments. The results indicate that insecticide mixtures continue to impact natural systems over multiple weeks, even when no longer detectable in water and bound to particles. Combinations of indirect and direct effects caused consequences across multiple trophic levels. © 2015 SETAC.

Development of qualitative and quantitative analysis methods in pharmaceutical application with new selective signal excitation methods for 13 C solid-state nuclear magnetic resonance using 1 H T1rho relaxation time.

PubMed

Nasu, Mamiko; Nemoto, Takayuki; Mimura, Hisashi; Sako, Kazuhiro

2013-01-01

Most pharmaceutical drug substances and excipients in formulations exist in a crystalline or amorphous form, and an understanding of their state during manufacture and storage is critically important, particularly in formulated products. Carbon 13 solid-state nuclear magnetic resonance (NMR) spectroscopy is useful for studying the chemical and physical state of pharmaceutical solids in a formulated product. We developed two new selective signal excitation methods in (13) C solid-state NMR to extract the spectrum of a target component from such a mixture. These methods were based on equalization of the proton relaxation time in a single domain via rapid intraproton spin diffusion and the difference in proton spin-lattice relaxation time in the rotating frame ((1) H T1rho) of individual components in the mixture. Introduction of simple pulse sequences to one-dimensional experiments reduced data acquisition time and increased flexibility. We then demonstrated these methods in a commercially available drug and in a mixture of two saccharides, in which the (13) C signals of the target components were selectively excited, and showed them to be applicable to the quantitative analysis of individual components in solid mixtures, such as formulated products, polymorphic mixtures, or mixtures of crystalline and amorphous phases. Copyright © 2012 Wiley Periodicals, Inc.

Method for Hot Real-Time Sampling of Gasification Products

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

Pomeroy, Marc D

The Thermochemical Process Development Unit (TCPDU) at the National Renewable Energy Laboratory (NREL) is a highly instrumented half-ton/day pilot scale plant capable of demonstrating industrially relevant thermochemical technologies from lignocellulosic biomass conversion, including gasification. Gasification creates primarily Syngas (a mixture of Hydrogen and Carbon Monoxide) that can be utilized with synthesis catalysts to form transportation fuels and other valuable chemicals. Biomass derived gasification products are a very complex mixture of chemical components that typically contain Sulfur and Nitrogen species that can act as catalysis poisons for tar reforming and synthesis catalysts. Real-time hot online sampling techniques, such as Molecular Beammore » Mass Spectrometry (MBMS), and Gas Chromatographs with Sulfur and Nitrogen specific detectors can provide real-time analysis providing operational indicators for performance. Sampling typically requires coated sampling lines to minimize trace sulfur interactions with steel surfaces. Other materials used inline have also shown conversion of sulfur species into new components and must be minimized. Sample line Residence time within the sampling lines must also be kept to a minimum to reduce further reaction chemistries. Solids from ash and char contribute to plugging and must be filtered at temperature. Experience at NREL has shown several key factors to consider when designing and installing an analytical sampling system for biomass gasification products. They include minimizing sampling distance, effective filtering as close to source as possible, proper line sizing, proper line materials or coatings, even heating of all components, minimizing pressure drops, and additional filtering or traps after pressure drops.« less

Thermal gravitational separation of ternary mixture n-dodecane/isobutylbenzene/tetralin components in a porous medium

NASA Astrophysics Data System (ADS)

Larabi, Mohamed Aziz; Mutschler, Dimitri; Mojtabi, Abdelkader

2016-06-01

Our present work focuses on the coupling between thermal diffusion and convection in order to improve the thermal gravitational separation of mixture components. The separation phenomenon was studied in a porous medium contained in vertical columns. We performed analytical and numerical simulations to corroborate the experimental measurements of the thermal diffusion coefficients of ternary mixture n-dodecane, isobutylbenzene, and tetralin obtained in microgravity in the international space station. Our approach corroborates the existing data published in the literature. The authors show that it is possible to quantify and to optimize the species separation for ternary mixtures. The authors checked, for ternary mixtures, the validity of the "forgotten effect hypothesis" established for binary mixtures by Furry, Jones, and Onsager. Two complete and different analytical resolution methods were used in order to describe the separation in terms of Lewis numbers, the separation ratios, the cross-diffusion coefficients, and the Rayleigh number. The analytical model is based on the parallel flow approximation. In order to validate this model, a numerical simulation was performed using the finite element method. From our new approach to vertical separation columns, new relations for mass fraction gradients and the optimal Rayleigh number for each component of the ternary mixture were obtained.

Evaluation of the contribution of smoking to total blood polonium-210 in Saudi population.

PubMed

Shabana, E I; Abd Elaziz, M A; Al-Arifi, M N; Al-Dhawailie, A A; Al-Bokari, M M

2000-01-01

A preliminary study of 210Po concentrations in the blood of some smokers and nonsmokers is presented in order to evaluate the contribution of smoking to total blood 210Po in Saudi population. Blood samples were collected from 30 volunteers and analyzed by high resolution alpha-spectrometry using a radiochemical technique. The technique is based on the separation of polonium from other components of the sample by wet ashing with an HNO3/H2O2 oxidizing mixture and spontaneous deposition on a silver disc under the relevant conditions for alpha-particle counting. The results indicated that a significant fraction (about 30%) of blood 210Po is related to smoking.

Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

PubMed

Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

2012-05-01

When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

Underdetermined blind separation of three-way fluorescence spectra of PAHs in water.

PubMed

Yang, Ruifang; Zhao, Nanjing; Xiao, Xue; Zhu, Wei; Chen, Yunan; Yin, Gaofang; Liu, Jianguo; Liu, Wenqing

2018-06-15

In this work, underdetermined blind decomposition method is developed to recognize individual components from the three-way fluorescent spectra of their mixtures by using sparse component analysis (SCA). The mixing matrix is estimated from the mixtures using fuzzy data clustering algorithm together with the scatters corresponding to local energy maximum value in the time-frequency domain, and the spectra of object components are recovered by pseudo inverse technique. As an example, using this method three and four pure components spectra can be blindly extracted from two samples of their mixture, with similarities between resolved and reference spectra all above 0.80. This work opens a new and effective path to realize monitoring PAHs in water by three-way fluorescence spectroscopy technique. Copyright © 2018 Elsevier B.V. All rights reserved.

Complex organochlorine pesticide mixtures as determinant factor for breast cancer risk: a population-based case–control study in the Canary Islands (Spain)

PubMed Central

2012-01-01

Background All the relevant risk factors contributing to breast cancer etiology are not fully known. Exposure to organochlorine pesticides has been linked to an increased incidence of the disease, although not all data have been consistent. Most published studies evaluated the exposure to organochlorines individually, ignoring the potential effects exerted by the mixtures of chemicals. Methods This population-based study was designed to evaluate the profile of mixtures of organochlorines detected in 103 healthy women and 121 women diagnosed with breast cancer from Gran Canaria Island, and the relation between the exposure to these compounds and breast cancer risk. Results The most prevalent mixture of organochlorines among healthy women was the combination of lindane and endrin, and this mixture was not detected in any affected women. Breast cancer patients presented more frequently a combination of aldrin, dichlorodiphenyldichloroethylene (DDE) and dichlorodiphenyldichloroethane (DDD), and this mixture was not found in any healthy woman. After adjusting for covariables, the risk of breast cancer was moderately associated with DDD (OR = 1.008, confidence interval 95% 1.001-1.015, p = 0.024). Conclusions This study indicates that healthy women show a very different profile of organochlorine pesticide mixtures than breast cancer patients, suggesting that organochlorine pesticide mixtures could play a relevant role in breast cancer risk. PMID:22534004

Maximum Likelihood and Minimum Distance Applied to Univariate Mixture Distributions.

ERIC Educational Resources Information Center

Wang, Yuh-Yin Wu; Schafer, William D.

This Monte-Carlo study compared modified Newton (NW), expectation-maximization algorithm (EM), and minimum Cramer-von Mises distance (MD), used to estimate parameters of univariate mixtures of two components. Data sets were fixed at size 160 and manipulated by mean separation, variance ratio, component proportion, and non-normality. Results…

Lichenysin-geminal amino acid-based surfactants: Synergistic action of an unconventional antimicrobial mixture.

PubMed

Coronel-León, Jonathan; Pinazo, Aurora; Pérez, Lourdes; Espuny, Mª José; Marqués, Ana Mª; Manresa, Angeles

2017-01-01

Recently it has been demonstrated that catanionic mixtures of oppositely charged surfactants have improved physicochemical-biological properties compared to the individual components. Isotherms of mixtures of an anionic biosurfactant (lichenysin) and a cationic aminoacid surfactant (C 3 (LA) 2 ) indicate a strong interaction suggesting the formation of a new "pseudo-surfactant". The antimicrobial properties of the mixture lichenysin and C 3 (LA) 2 M80:20, indicate a synergistic effect of the components. The mechanism of action on the bacterial envelope was assessed by flow cytometry and Transmission Electron Microscopy. Copyright © 2016 Elsevier B.V. All rights reserved.

Multidimensional profiling of components in complex mixtures of natural products for metabolic analysis, proof of concept: application to Quillaja saponins.

PubMed

Bankefors, Johan; Nord, Lars I; Kenne, Lennart

2010-02-01

A method for separation and detection of major and minor components in complex mixtures has been developed, utilising two-dimensional high-performance liquid chromatography (2D-HPLC) combined with electrospray ionisation ion-trap multiple-stage mass spectrometry (ESI-ITMS(n)). Chromatographic conditions were matched with mass spectrometric detection to maximise the number of components that could be separated. The described procedure has proven useful to discern several hundreds of saponin components when applied to Quillaja saponaria Molina bark extracts. The discrimination of each saponin component relies on the fact that three coordinates (x, y, z) for each component can be derived from the retention time of the two chromatographic steps (x, y) and the m/z-values from the multiple-stage mass spectrometry (z(n), n=1, 2, ...). Thus an improved graphical representation was obtained by combining retention times from the two-stage separation with +MS(1) (z(1)) and the additional structural information from the second mass stage +MS(2) (z(2), z(3)) corresponding to the main fragment ions. By this approach three-dimensional plots can be made that reveal both the chromatographic and structural properties of a specific mixture which can be useful in fingerprinting of complex mixtures. 2009 Elsevier B.V. All rights reserved.

Similarity measure and domain adaptation in multiple mixture model clustering: An application to image processing.

PubMed

Leong, Siow Hoo; Ong, Seng Huat

2017-01-01

This paper considers three crucial issues in processing scaled down image, the representation of partial image, similarity measure and domain adaptation. Two Gaussian mixture model based algorithms are proposed to effectively preserve image details and avoids image degradation. Multiple partial images are clustered separately through Gaussian mixture model clustering with a scan and select procedure to enhance the inclusion of small image details. The local image features, represented by maximum likelihood estimates of the mixture components, are classified by using the modified Bayes factor (MBF) as a similarity measure. The detection of novel local features from MBF will suggest domain adaptation, which is changing the number of components of the Gaussian mixture model. The performance of the proposed algorithms are evaluated with simulated data and real images and it is shown to perform much better than existing Gaussian mixture model based algorithms in reproducing images with higher structural similarity index.

Similarity measure and domain adaptation in multiple mixture model clustering: An application to image processing

PubMed Central

Leong, Siow Hoo

2017-01-01

This paper considers three crucial issues in processing scaled down image, the representation of partial image, similarity measure and domain adaptation. Two Gaussian mixture model based algorithms are proposed to effectively preserve image details and avoids image degradation. Multiple partial images are clustered separately through Gaussian mixture model clustering with a scan and select procedure to enhance the inclusion of small image details. The local image features, represented by maximum likelihood estimates of the mixture components, are classified by using the modified Bayes factor (MBF) as a similarity measure. The detection of novel local features from MBF will suggest domain adaptation, which is changing the number of components of the Gaussian mixture model. The performance of the proposed algorithms are evaluated with simulated data and real images and it is shown to perform much better than existing Gaussian mixture model based algorithms in reproducing images with higher structural similarity index. PMID:28686634

Structure and effective interactions in three-component hard sphere liquids.

PubMed

König, A; Ashcroft, N W

2001-04-01

Complete and simple analytical expressions for the partial structure factors of the ternary hard sphere mixture are obtained within the Percus-Yevick approximation and presented as functions of relative packing fractions and relative hard sphere diameters. These solutions follow from the Laplace transform method as applied to multicomponent systems by Lebowitz [Phys. Rev. 133, A895 (1964)]. As an important application, we examine effective interactions in hard sphere liquid mixtures using the microscopic information contained in their partial structure factors. Thus the ensuring pair potential for an effective one-component system is obtained from the correlation functions by using an approximate inversion, and examples of effective potentials for three-component hard sphere mixtures are given. These mixtures may be of particular interest for the study of the packing aspects of melts that form glasses or quasicrystals, since noncrystalline solids often emerge from melts with at least three atomic constituents.

Component spectra extraction from terahertz measurements of unknown mixtures.

PubMed

Li, Xian; Hou, D B; Huang, P J; Cai, J H; Zhang, G X

2015-10-20

The aim of this work is to extract component spectra from unknown mixtures in the terahertz region. To that end, a method, hard modeling factor analysis (HMFA), was applied to resolve terahertz spectral matrices collected from the unknown mixtures. This method does not require any expertise of the user and allows the consideration of nonlinear effects such as peak variations or peak shifts. It describes the spectra using a peak-based nonlinear mathematic model and builds the component spectra automatically by recombination of the resolved peaks through correlation analysis. Meanwhile, modifications on the method were made to take the features of terahertz spectra into account and to deal with the artificial baseline problem that troubles the extraction process of some terahertz spectra. In order to validate the proposed method, simulated wideband terahertz spectra of binary and ternary systems and experimental terahertz absorption spectra of amino acids mixtures were tested. In each test, not only the number of pure components could be correctly predicted but also the identified pure spectra had a good similarity with the true spectra. Moreover, the proposed method associated the molecular motions with the component extraction, making the identification process more physically meaningful and interpretable compared to other methods. The results indicate that the HMFA method with the modifications can be a practical tool for identifying component terahertz spectra in completely unknown mixtures. This work reports the solution to this kind of problem in the terahertz region for the first time, to the best of the authors' knowledge, and represents a significant advance toward exploring physical or chemical mechanisms of unknown complex systems by terahertz spectroscopy.

21 CFR 1310.13 - Exemption of chemical mixtures; application.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Exemption of chemical mixtures; application. 1310... REPORTS OF LISTED CHEMICALS AND CERTAIN MACHINES § 1310.13 Exemption of chemical mixtures; application. (a... application of all or any part of the Act a chemical mixture consisting of two or more chemical components, at...

21 CFR 1310.13 - Exemption of chemical mixtures; application.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 9 2011-04-01 2011-04-01 false Exemption of chemical mixtures; application. 1310... REPORTS OF LISTED CHEMICALS AND CERTAIN MACHINES § 1310.13 Exemption of chemical mixtures; application. (a... application of all or any part of the Act a chemical mixture consisting of two or more chemical components, at...

21 CFR 1310.13 - Exemption of chemical mixtures; application.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 9 2013-04-01 2013-04-01 false Exemption of chemical mixtures; application. 1310... REPORTS OF LISTED CHEMICALS AND CERTAIN MACHINES § 1310.13 Exemption of chemical mixtures; application. (a... application of all or any part of the Act a chemical mixture consisting of two or more chemical components, at...

21 CFR 1310.13 - Exemption of chemical mixtures; application.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 9 2014-04-01 2014-04-01 false Exemption of chemical mixtures; application. 1310... REPORTS OF LISTED CHEMICALS AND CERTAIN MACHINES § 1310.13 Exemption of chemical mixtures; application. (a... application of all or any part of the Act a chemical mixture consisting of two or more chemical components, at...

21 CFR 1310.13 - Exemption of chemical mixtures; application.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 9 2012-04-01 2012-04-01 false Exemption of chemical mixtures; application. 1310... REPORTS OF LISTED CHEMICALS AND CERTAIN MACHINES § 1310.13 Exemption of chemical mixtures; application. (a... application of all or any part of the Act a chemical mixture consisting of two or more chemical components, at...

A FLEXIBLE APPROACH FOR EVALUATING FIXED RATIO MIXTURES OF FULL AND PARTIAL AGONISTS FOR MIXTURES OF MANY CHEMICALS.

EPA Science Inventory

Detecting interaction in chemical mixtures can be complicated by differences in the shapes of the dose-response curves of the individual components (e.g. mixtures of full and partial agonists with differing response maxima). We present an analysis scheme where flexible single che...

Maximum workplace concentration values and carcinogenicity classification for mixtures.

PubMed Central

Bartsch, R; Forderkunz, S; Reuter, U; Sterzl-Eckert, H; Greim, H

1998-01-01

In Germany, the Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area (MAK Commission) generally sets maximum workplace concentration values (i.e., a proposed occupational exposure level [OEL]) for single substances, not for mixtures. For mixtures containing substances with a genotoxic and carcinogenic potential, the commission considered it scientifically inappropriate to establish a safe threshold. This approach is currently under discussion. Carcinogenic mixtures are categorized according to either the carcinogenicity of the mixture or the classification of the carcinogenic substances included. In regulating exposure to mixtures, an approach similar to that used by the American Conference of Governmental Hygienists is proposed: For components with the same target organ and mode of action or interfering metabolism, synergistic effects must be expected and the respective OELs must be lowered. However, if there is proof that the components act independently, the OELs of the individual compounds are not considered to be modified. In the view of the commission, calculating OELs for solvent mixtures according to their liquid phase composition is not justified, and the setting of scientifically based OELs for complex mixtures is not possible. PMID:9860883

Isolation of n-decyl-alpha(1-->6) isomaltoside from a technical APG mixture and its identification by the parallel use of LC-MS and NMR spectroscopy

PubMed

Billian; Hock; Doetzer; Stan; Dreher

2000-10-15

The identification of n-decyl alpha(1-->6)isomaltoside as a main component of technical alkyl polyglucoside (APG) mixtures by the parallel use of liquid chromatography-mass spectrometry (LC-MS) and nuclear magnetic resonance (NMR) spectroscopy is described. Following enrichment on a styrene-divinylbenzene-based solid-phase extraction material, unknown components were separated by reversed-phase liquid chromatography (LC). Chemical characterization was achieved by both mass spectrometry and NMR spectroscopy. It is demonstrated that the combination of LC-MS with various NMR techniques is very suitable for stereochemical assignment of unknown components in technical APG mixtures.

Quantitative Chemical Imaging and Unsupervised Analysis Using Hyperspectral Coherent Anti-Stokes Raman Scattering Microscopy

PubMed Central

2013-01-01

In this work, we report a method to acquire and analyze hyperspectral coherent anti-Stokes Raman scattering (CARS) microscopy images of organic materials and biological samples resulting in an unbiased quantitative chemical analysis. The method employs singular value decomposition on the square root of the CARS intensity, providing an automatic determination of the components above noise, which are retained. Complex CARS susceptibility spectra, which are linear in the chemical composition, are retrieved from the CARS intensity spectra using the causality of the susceptibility by two methods, and their performance is evaluated by comparison with Raman spectra. We use non-negative matrix factorization applied to the imaginary part and the nonresonant real part of the susceptibility with an additional concentration constraint to obtain absolute susceptibility spectra of independently varying chemical components and their absolute concentration. We demonstrate the ability of the method to provide quantitative chemical analysis on known lipid mixtures. We then show the relevance of the method by imaging lipid-rich stem-cell-derived mouse adipocytes as well as differentiated embryonic stem cells with a low density of lipids. We retrieve and visualize the most significant chemical components with spectra given by water, lipid, and proteins segmenting the image into the cell surrounding, lipid droplets, cytosol, and the nucleus, and we reveal the chemical structure of the cells, with details visualized by the projection of the chemical contrast into a few relevant channels. PMID:24099603

The effect of particle morphology on the physical stability of pharmaceutical powder mixtures

NASA Astrophysics Data System (ADS)

Swaminathan, Vidya

Pharmaceutical powder mixtures are composed of particles that physically interact, precluding the formation of random mixtures. Mixtures based on particle interactions are termed ordered mixtures. The objective of this study was to determine the effect of the morphological characteristics of the components, surface texture and shape, along with size, on the formation of stable mixtures. Morphological parameters were obtained from image analysis measurements. Surface roughness was quantified using the ratio of the perimeter of the particle to that of an ideal shape (circle or square) having the same area; shape was described using the aspect ratio. The stability of mixtures of micronized aspirin with carriers of different surface roughness was determined by measuring the extent of drug adhering to the carrier after subjecting the mixtures to vibration. A lesser extent of segregation of drug from highly textured carriers relative to smoother textured carriers was observed. This was postulated to be due to a larger concentration of surface asperities on the coarser carriers which constitute potentially strong adhesion sites. The electrostatic charge on the powders was measured; differences in the response of the mixtures to the addition of magnesium stearate were attributed to electrostatic charge effects. The effect of varying the aspect ratio of the carrier and drug on segregation in polydisperse mixtures was determined from the coefficient of variation of the drug in the mixture as a function of mixing time. Reducing the size of the carrier resulted in poor homogeneity due to weak carrier-drug interactions. The variation in drug content resulting from a change in the shape of the carriers was smaller than that caused by size differences. The segregation rate constant in mixtures having dissimilarly shaped components was larger than in mixtures having components of similar shape. The effects of magnesium stearate concentration and lubrication time on the content uniformity of polydisperse mixtures were evaluated from a full factorial experiment. The segregation response of ordered and random mixtures to the addition of magnesium stearate was compared. The moisture sorption behavior of commercial magnesium stearate and the resulting morphological changes were evaluated.

Differential gene expression pattern in human mammary epithelial cells induced by realistic organochlorine mixtures described in healthy women and in women diagnosed with breast cancer.

PubMed

Rivero, Javier; Henríquez-Hernández, Luis Alberto; Luzardo, Octavio P; Pestano, José; Zumbado, Manuel; Boada, Luis D; Valerón, Pilar F

2016-03-30

Organochlorine pesticides (OCs) have been associated with breast cancer development and progression, but the mechanisms underlying this phenomenon are not well known. In this work, we evaluated the effects exerted on normal human mammary epithelial cells (HMEC) by the OC mixtures most frequently detected in healthy women (H-mixture) and in women diagnosed with breast cancer (BC-mixture), as identified in a previous case-control study developed in Spain. Cytotoxicity and gene expression profile of human kinases (n=68) and non-kinases (n=26) were tested at concentrations similar to those described in the serum of those cases and controls. Although both mixtures caused a down-regulation of genes involved in the ATP binding process, our results clearly indicate that both mixtures may exert a very different effect on the gene expression profile of HMEC. Thus, while BC-mixture up-regulated the expression of oncogenes associated to breast cancer (GFRA1 and BHLHB8), the H-mixture down-regulated the expression of tumor suppressor genes (EPHA4 and EPHB2). Our results indicate that the composition of the OC mixture could play a role in the initiation processes of breast cancer. In addition, the present results suggest that subtle changes in the composition and levels of pollutants involved in environmentally relevant mixtures might induce very different biological effects, which explain, at least partially, why some mixtures seem to be more carcinogenic than others. Nonetheless, our findings confirm that environmentally relevant pollutants may modulate the expression of genes closely related to carcinogenic processes in the breast, reinforcing the role exerted by environment in the regulation of genes involved in breast carcinogenesis. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Mixture effects in samples of multiple contaminants - An inter-laboratory study with manifold bioassays.

PubMed

Altenburger, Rolf; Scholze, Martin; Busch, Wibke; Escher, Beate I; Jakobs, Gianina; Krauss, Martin; Krüger, Janet; Neale, Peta A; Ait-Aissa, Selim; Almeida, Ana Catarina; Seiler, Thomas-Benjamin; Brion, François; Hilscherová, Klára; Hollert, Henner; Novák, Jiří; Schlichting, Rita; Serra, Hélène; Shao, Ying; Tindall, Andrew; Tolefsen, Knut-Erik; Umbuzeiro, Gisela; Williams, Tim D; Kortenkamp, Andreas

2018-05-01

Chemicals in the environment occur in mixtures rather than as individual entities. Environmental quality monitoring thus faces the challenge to comprehensively assess a multitude of contaminants and potential adverse effects. Effect-based methods have been suggested as complements to chemical analytical characterisation of complex pollution patterns. The regularly observed discrepancy between chemical and biological assessments of adverse effects due to contaminants in the field may be either due to unidentified contaminants or result from interactions of compounds in mixtures. Here, we present an interlaboratory study where individual compounds and their mixtures were investigated by extensive concentration-effect analysis using 19 different bioassays. The assay panel consisted of 5 whole organism assays measuring apical effects and 14 cell- and organism-based bioassays with more specific effect observations. Twelve organic water pollutants of diverse structure and unique known modes of action were studied individually and as mixtures mirroring exposure scenarios in freshwaters. We compared the observed mixture effects against component-based mixture effect predictions derived from additivity expectations (assumption of non-interaction). Most of the assays detected the mixture response of the active components as predicted even against a background of other inactive contaminants. When none of the mixture components showed any activity by themselves then the mixture also was without effects. The mixture effects observed using apical endpoints fell in the middle of a prediction window defined by the additivity predictions for concentration addition and independent action, reflecting well the diversity of the anticipated modes of action. In one case, an unexpectedly reduced solubility of one of the mixture components led to mixture responses that fell short of the predictions of both additivity mixture models. The majority of the specific cell- and organism-based endpoints produced mixture responses in agreement with the additivity expectation of concentration addition. Exceptionally, expected (additive) mixture response did not occur due to masking effects such as general toxicity from other compounds. Generally, deviations from an additivity expectation could be explained due to experimental factors, specific limitations of the effect endpoint or masking side effects such as cytotoxicity in in vitro assays. The majority of bioassays were able to quantitatively detect the predicted non-interactive, additive combined effect of the specifically bioactive compounds against a background of complex mixture of other chemicals in the sample. This supports the use of a combination of chemical and bioanalytical monitoring tools for the identification of chemicals that drive a specific mixture effect. Furthermore, we demonstrated that a panel of bioassays can provide a diverse profile of effect responses to a complex contaminated sample. This could be extended towards representing mixture adverse outcome pathways. Our findings support the ongoing development of bioanalytical tools for (i) compiling comprehensive effect-based batteries for water quality assessment, (ii) designing tailored surveillance methods to safeguard specific water uses, and (iii) devising strategies for effect-based diagnosis of complex contamination. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Absorption and resonance Raman characteristics of β-carotene in water-ethanol mixtures, emulsion and hydrogel

NASA Astrophysics Data System (ADS)

Meinhardt-Wollweber, Merve; Suhr, Christian; Kniggendorf, Ann-Kathrin; Roth, Bernhard

2018-05-01

Absorption or resonance Raman scattering are often used to identify and even quantify carotenoids in situ. We studied the absorption spectra, the Raman spectra and their resonance behavior of β-carotene in different molecular environments set up as mixtures from lipid (emulsion) and non-polar (ethanol) solvents and a polar component (water) with regard to their application as references for in situ measurement. We show how both absorption profiles and resonance spectra of β-carotene strongly depend on the molecular environment. Most notably, our data suggests that the characteristic bathochromic absorption peak of J-aggregates does not contribute to carotenoid resonance conditions, and show how the Raman shift of the C=C stretching mode is dependent on both, the molecular environment and the excitation wavelength. Overall, the spectroscopic data collected here is highly relevant for the interpretation of in situ spectroscopic data in terms of carotenoid identification and quantification by resonance Raman spectroscopy as well as the preparation of reference samples. In particular, our data promotes careful consideration of appropriate molecular environment for reference samples.

Molecular organization of various collagen fragments as revealed by atomic force microscopy and diffusion-ordered NMR spectroscopy.

PubMed

Stötzel, Sabine; Schurink, Marloes; Wienk, Hans; Siebler, Uschi; Burg-Roderfeld, Monika; Eckert, Thomas; Kulik, Bianca; Wechselberger, Rainer; Sewing, Judith; Steinmeyer, Jürgen; Oesser, Steffen; Boelens, Rolf; Siebert, Hans-Christian

2012-09-17

Heterogeneous mixtures of collagen fragments can be used as nutrition supplement or as key ingredients for ointments with therapeutic relevance in wound healing. Some mixtures of collagen fragments are referred to as collagen hydrolysates owing to the production process with hydrolytic enzymes. Since the precise composition of collagen hydrolysates is generally unknown, it is of interest to analyze samples containing various collagen fragments with appropriate biophysical methods. Any product optimization without a profound knowledge concerning the size and the molecular weight distribution of its components is nearly impossible. It turned out that a combination of AFM methods with NMR techniques is exceptionally suited to examine the size range and the aggregation behavior of the collagen fragments in the hydrolysates of fish, jellyfish, chicken, porcine and bovine collagen. Supported by molecular modeling calculations, the AFM and NMR experiments provide a detailed knowledge about the composition of collagen hydrolysates and collagen ointments. Furthermore, the data allow a correlation between the size of the fragments and their potential bioactivity. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Original predictive approach to the compressibility of pharmaceutical powder mixtures based on the Kawakita equation.

PubMed

Mazel, Vincent; Busignies, Virginie; Duca, Stéphane; Leclerc, Bernard; Tchoreloff, Pierre

2011-05-30

In the pharmaceutical industry, tablets are obtained by the compaction of two or more components which have different physical properties and compaction behaviours. Therefore, it could be interesting to predict the physical properties of the mixture using the single-component results. In this paper, we have focused on the prediction of the compressibility of binary mixtures using the Kawakita model. Microcrystalline cellulose (MCC) and L-alanine were compacted alone and mixed at different weight fractions. The volume reduction, as a function of the compaction pressure, was acquired during the compaction process ("in-die") and after elastic recovery ("out-of-die"). For the pure components, the Kawakita model is well suited to the description of the volume reduction. For binary mixtures, an original approach for the prediction of the volume reduction without using the effective Kawakita parameters was proposed and tested. The good agreement between experimental and predicted data proved that this model was efficient to predict the volume reduction of MCC and L-alanine mixtures during compaction experiments. Copyright © 2011 Elsevier B.V. All rights reserved.

A modified procedure for mixture-model clustering of regional geochemical data

USGS Publications Warehouse

Ellefsen, Karl J.; Smith, David B.; Horton, John D.

2014-01-01

A modified procedure is proposed for mixture-model clustering of regional-scale geochemical data. The key modification is the robust principal component transformation of the isometric log-ratio transforms of the element concentrations. This principal component transformation and the associated dimension reduction are applied before the data are clustered. The principal advantage of this modification is that it significantly improves the stability of the clustering. The principal disadvantage is that it requires subjective selection of the number of clusters and the number of principal components. To evaluate the efficacy of this modified procedure, it is applied to soil geochemical data that comprise 959 samples from the state of Colorado (USA) for which the concentrations of 44 elements are measured. The distributions of element concentrations that are derived from the mixture model and from the field samples are similar, indicating that the mixture model is a suitable representation of the transformed geochemical data. Each cluster and the associated distributions of the element concentrations are related to specific geologic and anthropogenic features. In this way, mixture model clustering facilitates interpretation of the regional geochemical data.

QSAR prediction of additive and non-additive mixture toxicities of antibiotics and pesticide.

PubMed

Qin, Li-Tang; Chen, Yu-Han; Zhang, Xin; Mo, Ling-Yun; Zeng, Hong-Hu; Liang, Yan-Peng

2018-05-01

Antibiotics and pesticides may exist as a mixture in real environment. The combined effect of mixture can either be additive or non-additive (synergism and antagonism). However, no effective predictive approach exists on predicting the synergistic and antagonistic toxicities of mixtures. In this study, we developed a quantitative structure-activity relationship (QSAR) model for the toxicities (half effect concentration, EC 50 ) of 45 binary and multi-component mixtures composed of two antibiotics and four pesticides. The acute toxicities of single compound and mixtures toward Aliivibrio fischeri were tested. A genetic algorithm was used to obtain the optimized model with three theoretical descriptors. Various internal and external validation techniques indicated that the coefficient of determination of 0.9366 and root mean square error of 0.1345 for the QSAR model predicted that 45 mixture toxicities presented additive, synergistic, and antagonistic effects. Compared with the traditional concentration additive and independent action models, the QSAR model exhibited an advantage in predicting mixture toxicity. Thus, the presented approach may be able to fill the gaps in predicting non-additive toxicities of binary and multi-component mixtures. Copyright © 2018 Elsevier Ltd. All rights reserved.

Initial analyses of the relationship between 'Thresholds' of toxicity for individual chemicals and 'Interaction Thresholds' for chemical mixtures

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

Yang, Raymond S.H.; Dennison, James E.

2007-09-01

The inter-relationship of 'Thresholds' between chemical mixtures and their respective component single chemicals was studied using three sets of data and two types of analyses. Two in vitro data sets involve cytotoxicity in human keratinocytes from treatment of metals and a metal mixture [Bae, D.S., Gennings, C., Carter, Jr., W.H., Yang, R.S.H., Campain, J.A., 2001. Toxicological interactions among arsenic, cadmium, chromium, and lead in human keratinocytes. Toxicol. Sci. 63, 132-142; Gennings, C., Carter, Jr., W.H., Campain, J.A., Bae, D.S., Yang, R.S.H., 2002. Statistical analysis of interactive cytotoxicity in human epidermal keratinocytes following exposure to a mixture of four metals. J.more » Agric. Biol. Environ. Stat. 7, 58-73], and induction of estrogen receptor alpha (ER-{alpha}) reporter gene in MCF-7 human breast cancer cells by estrogenic xenobiotics [Gennings, C., Carter, Jr., W.H., Carney, E.W., Charles, G.D., Gollapudi, B.B., Carchman, R.A., 2004. A novel flexible approach for evaluating fixed ratio mixtures of full and partial agonists. Toxicol. Sci. 80, 134-150]. The third data set came from PBPK modeling of gasoline and its components in the human. For in vitro cellular responses, we employed Benchmark Dose Software (BMDS) to obtain BMD{sub 01}, BMD{sub 05}, and BMD{sub 10}. We then plotted these BMDs against exposure concentrations for the chemical mixture and its components to assess the ranges and slopes of these BMD-concentration lines. In doing so, we consider certain BMDs to be 'Interaction Thresholds' or 'Thresholds' for mixtures and their component single chemicals and the slope of the line must be a reflection of the potency of the biological effects. For in vivo PBPK modeling, we used 0.1x TLVs, TLVs, and 10x TLVs for gasoline and six component markers as input dosing for PBPK modeling. In this case, the venous blood levels under the hypothetical exposure conditions become our designated 'Interaction Thresholds' or 'Thresholds' for gasoline and its component single chemicals. Our analyses revealed that the mixture 'Interaction Thresholds' appear to stay within the bounds of the 'Thresholds' of its respective component single chemicals. Although such a trend appears to be emerging, nevertheless, it should be emphasized that our analyses are based on limited data sets and further analyses on data sets, preferably the more comprehensive experimental data sets, are needed before a definitive conclusion can be drawn.« less

A mixture model with a reference-based automatic selection of components for disease classification from protein and/or gene expression levels

PubMed Central

2011-01-01

Background Bioinformatics data analysis is often using linear mixture model representing samples as additive mixture of components. Properly constrained blind matrix factorization methods extract those components using mixture samples only. However, automatic selection of extracted components to be retained for classification analysis remains an open issue. Results The method proposed here is applied to well-studied protein and genomic datasets of ovarian, prostate and colon cancers to extract components for disease prediction. It achieves average sensitivities of: 96.2 (sd = 2.7%), 97.6% (sd = 2.8%) and 90.8% (sd = 5.5%) and average specificities of: 93.6% (sd = 4.1%), 99% (sd = 2.2%) and 79.4% (sd = 9.8%) in 100 independent two-fold cross-validations. Conclusions We propose an additive mixture model of a sample for feature extraction using, in principle, sparseness constrained factorization on a sample-by-sample basis. As opposed to that, existing methods factorize complete dataset simultaneously. The sample model is composed of a reference sample representing control and/or case (disease) groups and a test sample. Each sample is decomposed into two or more components that are selected automatically (without using label information) as control specific, case specific and not differentially expressed (neutral). The number of components is determined by cross-validation. Automatic assignment of features (m/z ratios or genes) to particular component is based on thresholds estimated from each sample directly. Due to the locality of decomposition, the strength of the expression of each feature across the samples can vary. Yet, they will still be allocated to the related disease and/or control specific component. Since label information is not used in the selection process, case and control specific components can be used for classification. That is not the case with standard factorization methods. Moreover, the component selected by proposed method as disease specific can be interpreted as a sub-mode and retained for further analysis to identify potential biomarkers. As opposed to standard matrix factorization methods this can be achieved on a sample (experiment)-by-sample basis. Postulating one or more components with indifferent features enables their removal from disease and control specific components on a sample-by-sample basis. This yields selected components with reduced complexity and generally, it increases prediction accuracy. PMID:22208882

Demixing in symmetric supersolid mixtures

NASA Astrophysics Data System (ADS)

Jain, Piyush; Moroni, Saverio; Boninsegni, Massimo; Pollet, Lode

2013-09-01

The droplet crystal phase of a symmetric binary mixture of soft-core bosons is studied by computer simulation. At high temperature each droplet comprises on average equal numbers of particles of either component, but the two components demix below the supersolid transition temperature, i.e., droplets mostly consist of particles of one component. Clustering of droplets of the same component is also observed. Demixing is driven by quantum tunneling of particles across droplets over the system and does not take place in an insulating crystal. This effect provides an unambiguous experimental signature of supersolidity.

Quantitative analysis of the mixtures of illicit drugs using terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Jiang, Dejun; Zhao, Shusen; Shen, Jingling

2008-03-01

A method was proposed to quantitatively inspect the mixtures of illicit drugs with terahertz time-domain spectroscopy technique. The mass percentages of all components in a mixture can be obtained by linear regression analysis, on the assumption that all components in the mixture and their absorption features be known. For illicit drugs were scarce and expensive, firstly we used common chemicals, Benzophenone, Anthraquinone, Pyridoxine hydrochloride and L-Ascorbic acid in the experiment. Then illicit drugs and a common adulterant, methamphetamine and flour, were selected for our experiment. Experimental results were in significant agreement with actual content, which suggested that it could be an effective method for quantitative identification of illicit drugs.

Ground tire rubber (GTR) as a component material in concrete mixtures for paving concrete, phase 2 : [summary].

DOT National Transportation Integrated Search

2015-02-01

Using ground tire rubber (GTR) in : concrete mixtures is a possible solution : to mitigating flexibility and thermal : expansion issues with high-strength : concrete pavements. Florida State : University researchers designed concrete : mixtures using...

A Comprehensive Two-Dimensional Retention Time Alignment Algorithm To Enhance Chemometric Analysis of Comprehensive Two-Dimensional Separation Data

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

Pierce, Karisa M.; Wood, Lianna F.; Wright, Bob W.

2005-12-01

A comprehensive two-dimensional (2D) retention time alignment algorithm was developed using a novel indexing scheme. The algorithm is termed comprehensive because it functions to correct the entire chromatogram in both dimensions and it preserves the separation information in both dimensions. Although the algorithm is demonstrated by correcting comprehensive two-dimensional gas chromatography (GC x GC) data, the algorithm is designed to correct shifting in all forms of 2D separations, such as LC x LC, LC x CE, CE x CE, and LC x GC. This 2D alignment algorithm was applied to three different data sets composed of replicate GC x GCmore » separations of (1) three 22-component control mixtures, (2) three gasoline samples, and (3) three diesel samples. The three data sets were collected using slightly different temperature or pressure programs to engender significant retention time shifting in the raw data and then demonstrate subsequent corrections of that shifting upon comprehensive 2D alignment of the data sets. Thirty 12-min GC x GC separations from three 22-component control mixtures were used to evaluate the 2D alignment performance (10 runs/mixture). The average standard deviation of the first column retention time improved 5-fold from 0.020 min (before alignment) to 0.004 min (after alignment). Concurrently, the average standard deviation of second column retention time improved 4-fold from 3.5 ms (before alignment) to 0.8 ms (after alignment). Alignment of the 30 control mixture chromatograms took 20 min. The quantitative integrity of the GC x GC data following 2D alignment was also investigated. The mean integrated signal was determined for all components in the three 22-component mixtures for all 30 replicates. The average percent difference in the integrated signal for each component before and after alignment was 2.6%. Singular value decomposition (SVD) was applied to the 22-component control mixture data before and after alignment to show the restoration of trilinearity to the data, since trilinearity benefits chemometric analysis. By applying comprehensive 2D retention time alignment to all three data sets (control mixtures, gasoline samples, and diesel samples), classification by principal component analysis (PCA) substantially improved, resulting in 100% accurate scores clustering.« less

Characterization of Mixtures. Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks.

PubMed

Ajmani, Subhash; Rogers, Stephen C; Barley, Mark H; Burgess, Andrew N; Livingstone, David J

2010-09-17

In our earlier work, we have demonstrated that it is possible to characterize binary mixtures using single component descriptors by applying various mixing rules. We also showed that these methods were successful in building predictive QSPR models to study various mixture properties of interest. Here in, we developed a QSPR model of an excess thermodynamic property of binary mixtures i.e. excess molar volume (V(E) ). In the present study, we use a set of mixture descriptors which we earlier designed to specifically account for intermolecular interactions between the components of a mixture and applied successfully to the prediction of infinite-dilution activity coefficients using neural networks (part 1 of this series). We obtain a significant QSPR model for the prediction of excess molar volume (V(E) ) using consensus neural networks and five mixture descriptors. We find that hydrogen bond and thermodynamic descriptors are the most important in determining excess molar volume (V(E) ), which is in line with the theory of intermolecular forces governing excess mixture properties. The results also suggest that the mixture descriptors utilized herein may be sufficient to model a wide variety of properties of binary and possibly even more complex mixtures. Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Extracting Spurious Latent Classes in Growth Mixture Modeling with Nonnormal Errors

ERIC Educational Resources Information Center

Guerra-Peña, Kiero; Steinley, Douglas

2016-01-01

Growth mixture modeling is generally used for two purposes: (1) to identify mixtures of normal subgroups and (2) to approximate oddly shaped distributions by a mixture of normal components. Often in applied research this methodology is applied to both of these situations indistinctly: using the same fit statistics and likelihood ratio tests. This…

Using partially labeled data for normal mixture identification with application to class definition

NASA Technical Reports Server (NTRS)

Shahshahani, Behzad M.; Landgrebe, David A.

1992-01-01

The problem of estimating the parameters of a normal mixture density when, in addition to the unlabeled samples, sets of partially labeled samples are available is addressed. The density of the multidimensional feature space is modeled with a normal mixture. It is assumed that the set of components of the mixture can be partitioned into several classes and that training samples are available from each class. Since for any training sample the class of origin is known but the exact component of origin within the corresponding class is unknown, the training samples as considered to be partially labeled. The EM iterative equations are derived for estimating the parameters of the normal mixture in the presence of partially labeled samples. These equations can be used to combine the supervised and nonsupervised learning processes.

Laboratory simulations of the Vis-NIR spectra of comet 67P using sub-μm sized cosmochemical analogues

NASA Astrophysics Data System (ADS)

Rousseau, B.; Érard, S.; Beck, P.; Quirico, É.; Schmitt, B.; Brissaud, O.; Montes-Hernandez, G.; Capaccioni, F.; Filacchione, G.; Bockelée-Morvan, D.; Leyrat, C.; Ciarniello, M.; Raponi, A.; Kappel, D.; Arnold, G.; Moroz, L. V.; Palomba, E.; Tosi, F.; Virtis Team

2018-05-01

Laboratory spectral measurements of relevant analogue materials were performed in the framework of the Rosetta mission in order to explain the surface spectral properties of comet 67P. Fine powders of coal, iron sulphides, silicates and their mixtures were prepared and their spectra measured in the Vis-IR range. These spectra are compared to a reference spectrum of 67P nucleus obtained with the VIRTIS/Rosetta instrument up to 2.7 μm, excluding the organics band centred at 3.2 μm. The species used are known to be chemical analogues for cometary materials which could be present at the surface of 67P. Grain sizes of the powders range from tens of nanometres to hundreds of micrometres. Some of the mixtures studied here actually reach the very low reflectance level observed by VIRTIS on 67P. The best match is provided by a mixture of sub-micron coal, pyrrhotite, and silicates. Grain sizes are in agreement with the sizes of the dust particles detected by the GIADA, MIDAS and COSIMA instruments on board Rosetta. The coal used in the experiment is responsible for the spectral slope in the visible and infrared ranges. Pyrrhotite, which is strongly absorbing, is responsible for the low albedo observed in the NIR. The darkest components dominate the spectra, especially within intimate mixtures. Depending on sample preparation, pyrrhotite can coat the coal and silicate aggregates. Such coating effects can affect the spectra as much as particle size. In contrast, silicates seem to play a minor role.

Species Determination and Quantitation in Mixtures Using MRM Mass Spectrometry of Peptides Applied to Meat Authentication

PubMed Central

Gunning, Yvonne; Watson, Andrew D.; Rigby, Neil M.; Philo, Mark; Peazer, Joshua K.; Kemsley, E. Kate

2016-01-01

We describe a simple protocol for identifying and quantifying the two components in binary mixtures of species possessing one or more similar proteins. Central to the method is the identification of 'corresponding proteins' in the species of interest, in other words proteins that are nominally the same but possess species-specific sequence differences. When subject to proteolysis, corresponding proteins will give rise to some peptides which are likewise similar but with species-specific variants. These are 'corresponding peptides'. Species-specific peptides can be used as markers for species determination, while pairs of corresponding peptides permit relative quantitation of two species in a mixture. The peptides are detected using multiple reaction monitoring (MRM) mass spectrometry, a highly specific technique that enables peptide-based species determination even in complex systems. In addition, the ratio of MRM peak areas deriving from corresponding peptides supports relative quantitation. Since corresponding proteins and peptides will, in the main, behave similarly in both processing and in experimental extraction and sample preparation, the relative quantitation should remain comparatively robust. In addition, this approach does not need the standards and calibrations required by absolute quantitation methods. The protocol is described in the context of red meats, which have convenient corresponding proteins in the form of their respective myoglobins. This application is relevant to food fraud detection: the method can detect 1% weight for weight of horse meat in beef. The corresponding protein, corresponding peptide (CPCP) relative quantitation using MRM peak area ratios gives good estimates of the weight for weight composition of a horse plus beef mixture. PMID:27685654

Species Determination and Quantitation in Mixtures Using MRM Mass Spectrometry of Peptides Applied to Meat Authentication.

PubMed

Gunning, Yvonne; Watson, Andrew D; Rigby, Neil M; Philo, Mark; Peazer, Joshua K; Kemsley, E Kate

2016-09-20

We describe a simple protocol for identifying and quantifying the two components in binary mixtures of species possessing one or more similar proteins. Central to the method is the identification of 'corresponding proteins' in the species of interest, in other words proteins that are nominally the same but possess species-specific sequence differences. When subject to proteolysis, corresponding proteins will give rise to some peptides which are likewise similar but with species-specific variants. These are 'corresponding peptides'. Species-specific peptides can be used as markers for species determination, while pairs of corresponding peptides permit relative quantitation of two species in a mixture. The peptides are detected using multiple reaction monitoring (MRM) mass spectrometry, a highly specific technique that enables peptide-based species determination even in complex systems. In addition, the ratio of MRM peak areas deriving from corresponding peptides supports relative quantitation. Since corresponding proteins and peptides will, in the main, behave similarly in both processing and in experimental extraction and sample preparation, the relative quantitation should remain comparatively robust. In addition, this approach does not need the standards and calibrations required by absolute quantitation methods. The protocol is described in the context of red meats, which have convenient corresponding proteins in the form of their respective myoglobins. This application is relevant to food fraud detection: the method can detect 1% weight for weight of horse meat in beef. The corresponding protein, corresponding peptide (CPCP) relative quantitation using MRM peak area ratios gives good estimates of the weight for weight composition of a horse plus beef mixture.

Binary gaseous mixture and single component adsorption of methane and argon on exfoliated graphite

NASA Astrophysics Data System (ADS)

Russell, Brice Adam

Exfoliated graphite was used as a substrate for adsorption of argon and methane. Adsorption experiments were conducted for both equal parts mixtures of argon and methane and for each gas species independently. The purpose of this was to compare mixture adsorption to single component adsorption and to investigate theoretical predictions concerning the kinetics of adsorption made by Burde and Calbi.6 In particular, time to reach pressure equilibrium of a single dose at a constant temperature for the equal parts mixture was compared to time of adsorption for each species by itself. It was shown that mixture adsorption is a much more complex and time consuming process than single component adsorption and requires a much longer amount of time to reach equilibrium. Information about the composition evolution of the mixture during the times when pressure was going toward equilibrium was obtained using a quadrupole mass spectrometer. Evidence for initial higher rate of adsorption for the weaker binding energy species (argon) was found as well as overall composition change which clearly indicated a higher coverage of methane on the graphite sample by the time equilibration was reached. Effective specific surface area of graphite for both argon and methane was also determined using the Point-B method.2

The design of an environmentally relevant mixture of persistent organic pollutants for use in in vivo and in vitro studies.

PubMed

Berntsen, Hanne Friis; Berg, Vidar; Thomsen, Cathrine; Ropstad, Erik; Zimmer, Karin Elisabeth

2017-01-01

Amongst the substances listed as persistent organic pollutants (POP) under the Stockholm Convention on Persistent Organic Pollutants (SCPOP) are chlorinated, brominated, and fluorinated compounds. Most experimental studies investigating effects of POP employ single compounds. Studies focusing on effects of POP mixtures are limited, and often conducted using extracts from collected specimens. Confounding effects of unmeasured substances in such extracts may bias the estimates of presumed causal relationships being examined. The aim of this investigation was to design a model of an environmentally relevant mixture of POP for use in experimental studies, containing 29 different chlorinated, brominated, and perfluorinated compounds. POP listed under the SCPOP and reported to occur at the highest levels in Scandinavian food, blood, or breast milk prior to 2012 were selected, and two different mixtures representing varying exposure scenarios constructed. The in vivo mixture contained POP concentrations based upon human estimated daily intakes (EDIs), whereas the in vitro mixture was based upon levels in human blood. In addition to total in vitro mixture, 6 submixtures containing the same concentration of chlorinated + brominated, chlorinated + perfluorinated, brominated + perfluorinated, or chlorinated, brominated or perfluorinated compounds only were constructed. Using submixtures enables investigating the effect of adding or removing one or more chemical groups. Concentrations of compounds included in feed and in vitro mixtures were verified by chemical analysis. It is suggested that this method may be utilized to construct realistic mixtures of environmental contaminants for toxicity studies based upon the relative levels of POP to which individuals are exposed.

Bayesian spatiotemporal crash frequency models with mixture components for space-time interactions.

PubMed

Cheng, Wen; Gill, Gurdiljot Singh; Zhang, Yongping; Cao, Zhong

2018-03-01

The traffic safety research has developed spatiotemporal models to explore the variations in the spatial pattern of crash risk over time. Many studies observed notable benefits associated with the inclusion of spatial and temporal correlation and their interactions. However, the safety literature lacks sufficient research for the comparison of different temporal treatments and their interaction with spatial component. This study developed four spatiotemporal models with varying complexity due to the different temporal treatments such as (I) linear time trend; (II) quadratic time trend; (III) Autoregressive-1 (AR-1); and (IV) time adjacency. Moreover, the study introduced a flexible two-component mixture for the space-time interaction which allows greater flexibility compared to the traditional linear space-time interaction. The mixture component allows the accommodation of global space-time interaction as well as the departures from the overall spatial and temporal risk patterns. This study performed a comprehensive assessment of mixture models based on the diverse criteria pertaining to goodness-of-fit, cross-validation and evaluation based on in-sample data for predictive accuracy of crash estimates. The assessment of model performance in terms of goodness-of-fit clearly established the superiority of the time-adjacency specification which was evidently more complex due to the addition of information borrowed from neighboring years, but this addition of parameters allowed significant advantage at posterior deviance which subsequently benefited overall fit to crash data. The Base models were also developed to study the comparison between the proposed mixture and traditional space-time components for each temporal model. The mixture models consistently outperformed the corresponding Base models due to the advantages of much lower deviance. For cross-validation comparison of predictive accuracy, linear time trend model was adjudged the best as it recorded the highest value of log pseudo marginal likelihood (LPML). Four other evaluation criteria were considered for typical validation using the same data for model development. Under each criterion, observed crash counts were compared with three types of data containing Bayesian estimated, normal predicted, and model replicated ones. The linear model again performed the best in most scenarios except one case of using model replicated data and two cases involving prediction without including random effects. These phenomena indicated the mediocre performance of linear trend when random effects were excluded for evaluation. This might be due to the flexible mixture space-time interaction which can efficiently absorb the residual variability escaping from the predictable part of the model. The comparison of Base and mixture models in terms of prediction accuracy further bolstered the superiority of the mixture models as the mixture ones generated more precise estimated crash counts across all four models, suggesting that the advantages associated with mixture component at model fit were transferable to prediction accuracy. Finally, the residual analysis demonstrated the consistently superior performance of random effect models which validates the importance of incorporating the correlation structures to account for unobserved heterogeneity. Copyright © 2017 Elsevier Ltd. All rights reserved.

PREDICTING EVAPORATION RATES AND TIMES FOR SPILLS OF CHEMICAL MIXTURES

EPA Science Inventory

Spreadsheet and short-cut methods have been developed for predicting evaporation rates and evaporation times for spills (and constrained baths) of chemical mixtures. Steady-state and time-varying predictions of evaporation rates can be made for six-component mixtures, includ...

Porous body infiltrating method

DOEpatents

Corman, Gregory Scot

2002-01-01

A mixture is formed that comprises at least some to about 10 wt % boron nitride and silicon. A body comprising a component that is wetted by or reacts with silicon is contacted with the mixture and the contacted body is infiltrated with silicon from the mixture.

Binary and ternary gas mixtures for use in glow discharge closing switches

DOEpatents

Hunter, Scott R.; Christophorou, Loucas G.

1990-01-01

Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue of the combined physio-electric properties of the mixture components.

Larval aquatic insect responses to cadmium and zinc in experimental streams

USGS Publications Warehouse

Mebane, Christopher A.; Schmidt, Travis S.; Balistrieri, Laurie S.

2017-01-01

To evaluate the risks of metal mixture effects to natural stream communities under ecologically relevant conditions, the authors conducted 30-d tests with benthic macroinvertebrates exposed to cadmium (Cd) and zinc (Zn) in experimental streams. The simultaneous exposures were with Cd and Zn singly and with Cd+Zn mixtures at environmentally relevant ratios. The tests produced concentration–response patterns that for individual taxa were interpreted in the same manner as classic single-species toxicity tests and for community metrics such as taxa richness and mayfly (Ephemeroptera) abundance were interpreted in the same manner as with stream survey data. Effect concentrations from the experimental stream exposures were usually 2 to 3 orders of magnitude lower than those from classic single-species tests. Relative to a response addition model, which assumes that the joint toxicity of the mixtures can be predicted from the product of their responses to individual toxicants, the Cd+Zn mixtures generally showed slightly less than additive toxicity. The authors applied a modeling approach called Tox to explore the mixture toxicity results and to relate the experimental stream results to field data. The approach predicts the accumulation of toxicants (hydrogen, Cd, and Zn) on organisms using a 2-pKa bidentate model that defines interactions between dissolved cations and biological receptors (biotic ligands) and relates that accumulation through a logistic equation to biological response. The Tox modeling was able to predict Cd+Zn mixture responses from the single-metal exposures as well as responses from field data. The similarity of response patterns between the 30-d experimental stream tests and field data supports the environmental relevance of testing aquatic insects in experimental streams.

Environmental mixtures of nanomaterials and chemicals: The Trojan-horse phenomenon and its relevance for ecotoxicity.

PubMed

Naasz, Steffi; Altenburger, Rolf; Kühnel, Dana

2018-04-22

The usage of engineered nanomaterials (NM) offers many novel products and applications with advanced features, but at the same time raises concerns with regard to potential adverse biological effects. Upon release and emission, NM may interact with chemicals in the environment, potentially leading to a co-exposure of organisms and the occurrence of mixture effects. A prominent idea is that NM may act as carriers of chemicals, facilitating and enhancing the entry of substances into cells or organisms, subsequently leading to an increased toxicity. In the literature, the term 'Trojan-horse effect' describes this hypothesis. The relevance of this mechanism for organisms is, however, unclear as yet. Here, a review has been performed to provide a more systematic picture on existing evidence. It includes 151 experimental studies investigating the exposure of various NM and chemical mixtures in ecotoxicological in vitro and in vivo model systems. The papers retrieved comprised studies investigating (i) uptake, (ii) toxicity and (iii) investigations considering both, changes in substance uptake and toxicity upon joint exposure of a chemical with an NM. A closer inspection of the studies demonstrated that the existing evidence for interference of NM-chemical mixture exposure with uptake and toxicity points into different directions compared to the original Trojan-horse hypothesis. We could discriminate at least 7 different categories to capture the evidence ranging from no changes in uptake and toxicity to an increase in uptake and toxicity upon mixture exposure. Concluding recommendations for the consideration of relevant processes are given, including a proposal for a nomenclature to describe NM-chemical mixture interactions in consistent terms. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

EXTENSION OF SELF-MODELING CURVE RESOLUTION TO MIXTURES OF MORE THAN THREE COMPONENTS: PART 2: FINDING THE COMPLETE SOLUTION. (R826238)

EPA Science Inventory

The previous paper [R.C. Henry, B.M. Kim, Extension of self-modeling curve resolution to mixtures of more than three components: Part 1. Finding the basic feasible region, Chemometrics and Intelligent Laboratory Systems 8 (1990) 205_¯216] explained an extension ...

Influence of shape and size of the particles on jigging separation of plastics mixture.

PubMed

Pita, Fernando; Castilho, Ana

2016-02-01

Plastics are popular for numerous applications due to their high versatility and favourable properties such as endurance, lightness and cheapness. Therefore the generation of plastic waste is constantly increasing, becoming one of the larger categories in municipal solid waste. Almost all plastic materials are recyclable, but for the recycling to be possible it is necessary to separate the different types of plastics. The aim of this research was to evaluate the performance of the jig separation of bi-component plastic mixtures. For this study six granulated plastics had been used: Polystyrene (PS), Polymethyl methacrylate (PMMA), Polyethylene Terephthalate (PET-S, PET-D) and Polyvinyl Chloride (PVC-M, PVC-D). Plastics mixtures were subjected to jigging in a laboratorial Denver mineral jig. The results showed that the quality of the jigging separation varies with the mixture, the density differences and with the size and shape of the particles. In the case of particles with more regular shapes the quality of separation of bi-component plastic mixtures improved with the increase of the particle size. For lamellar particles the influence of particle size was minimal. In general, the beneficiation of plastics with similar densities was not effective, since the separation efficiency was lower than 25%. However, in bi-component plastic mixtures that join a low density plastic (PS) with a high density one (PMMA, PET-S, PET-D, PVC-M and PVC-D), the quality of the jigging separation was greatly improved. The PS grade in the sunk was less than 1% for all the plastic mixtures. Jigging proved to be an effective method for the separation of bi-component plastic mixtures. Jigging separation will be enhanced if the less dense plastic, that overflows, has a lamellar shape and if the denser plastic, that sinks, has a regular one. Copyright © 2015 Elsevier Ltd. All rights reserved.

The potential of three different PCR-related approaches for the authentication of mixtures of herbal substances and finished herbal medicinal products.

PubMed

Doganay-Knapp, Kirsten; Orland, Annika; König, Gabriele M; Knöss, Werner

2018-04-01

Herbal substances and preparations thereof play an important role in healthcare systems worldwide. Due to the variety of these products regarding origin, composition and processing procedures, appropriate methodologies for quality assessment need to be considered. A majority of herbal substances is administered as multicomponent mixtures, especially in the field of Traditional Chinese Medicine and ayurvedic medicine, but also in finished medicinal products. Quality assessment of complex mixtures of herbal substances with conventional methods is challenging. Thus, emphasis of the present work was directed on the development of complementary methods to elucidate the composition of mixtures of herbal substances and finished herbal medicinal products. An indispensable prerequisite for the safe and effective use of herbal medicines is the unequivocal authentication of the medicinal plants used therein. In this context, we investigated the potential of three different PCR-related methods in the characterization and authentication of herbal substances. A multiplex PCR assay and a quantitative PCR (qPCR) assay were established to analyze defined mixtures of the herbal substances Quercus cortex, Juglandis folium, Aristolochiae herba, Matricariae flos and Salviae miltiorrhizae radix et rhizoma and a finished herbal medicinal product. Furthermore, a standard cloning approach using universal primers targeting the ITS region was established in order to allow the investigation of herbal mixtures with unknown content. The cloning approach had some limitations regarding the detection/recovery of the components in defined mixtures of herbal substances, but the complementary use of two sets of universal primer pairs increased the detection of components out of the mixture. While the multiplex PCR did not retrace all components in the defined mixtures of herbal substances, the established qPCR resulted in simultaneous and specific detection of the five target sequences in all defined mixtures. These data indicate that for authentication purposes, complementary PCR-related methods are highly recommendable for the analysis of herbal mixtures in parallel. Copyright © 2018 Elsevier GmbH. All rights reserved.

In vitro evaluation of single- and multi-strain probiotics: Inter-species inhibition between probiotic strains, and inhibition of pathogens.

PubMed

Chapman, C M C; Gibson, G R; Rowland, I

2012-08-01

Many studies comparing the effects of single- and multi-strain probiotics on pathogen inhibition compare treatments with different concentrations. They also do not examine the possibility of inhibition between probiotic strains with a mixture. We tested the ability of 14 single-species probiotics to inhibit each other using a cross-streak assay, and agar spot test. We then tested the ability of 15 single-species probiotics and 5 probiotic mixtures to inhibit Clostridium difficile, Escherichia coli and S. typhimurium, using the agar spot test. Testing was done with mixtures created in two ways: one group contained component species incubated together, the other group of mixtures was made using component species which had been incubated separately, equalised to equal optical density, and then mixed in equal volumes. Inhibition was observed for all combinations of probiotics, suggesting that when used as such there may be inhibition between probiotics, potentially reducing efficacy of the mixture. Significant inter-species variation was seen against each pathogen. When single species were tested against mixtures, the multi-species preparations displayed significantly (p < 0.05 or less) greater inhibition of pathogens in 12 out of 24 cases. Despite evidence that probiotic species will inhibit each other when incubated together in vitro, in many cases a probiotic mixture was more effective at inhibiting pathogens than its component species when tested at approximately equal concentrations of biomass. This suggests that using a probiotic mixture might be more effective at reducing gastrointestinal infections, and that creating a mixture using species with different effects against different pathogens may have a broader spectrum of action that a single provided by a single strain. Copyright © 2012 Elsevier Ltd. All rights reserved.

Characterization and comparison of lidocaine-tetracaine and lidocaine-camphor eutectic mixtures based on their crystallization and hydrogen-bonding abilities.

PubMed

Gala, Urvi; Chuong, Monica C; Varanasi, Ravi; Chauhan, Harsh

2015-06-01

Eutectic mixtures formed between active pharmaceutical ingredients and/or excipients provide vast scope for pharmaceutical applications. This study aimed at the exploration of the crystallization abilities of two eutectic mixtures (EM) i.e., lidocaine-tetracaine and lidocaine-camphor (1:1 w/w). Thermogravimetric analysis (TGA) for degradation behavior whereas modulated temperature differential scanning calorimetry (MTDSC) set in first heating, cooling, and second heating cycles, was used to qualitatively analyze the complex exothermic and endothermic thermal transitions. Raman microspectroscopy characterized vibrational information specific to chemical bonds. Prepared EMs were left at room temperature for 24 h to visually examine their crystallization potentials. The degradation of lidocaine, tetracaine, camphor, lidocaine-tetracaine EM, and lidocaine-camphor EM began at 196.56, 163.82, 76.86, 146.01, and 42.72°C, respectively, which indicated that eutectic mixtures are less thermostable compared to their individual components. The MTDSC showed crystallization peaks for lidocaine, tetracaine, and camphor at 31.86, 29.36, and 174.02°C, respectively (n = 3). When studying the eutectic mixture, no crystallization peak was observed in the lidocaine-tetracaine EM, but a lidocaine-camphor EM crystallization peak was present at 18.81°C. Crystallization occurred in lidocaine-camphor EM after being kept at room temperature for 24 h, but not in lidocaine-tetracaine EM. Certain peak shifts were observed in Raman spectra which indicated possible interactions of eutectic mixture components, when a eutectic mixture was formed. We found that if the components forming a eutectic mixture have crystallization peaks close to each other and have sufficient hydrogen-bonding capability, then their eutectic mixture is least likely to crystallize out (as seen in lidocaine-tetracaine EM) or vice versa (lidocaine-camphor EM).

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

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

Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

DOE PAGES

Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; ...

2016-01-19

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

Optimization of intermolecular potential parameters for the CO2/H2O mixture.

PubMed

Orozco, Gustavo A; Economou, Ioannis G; Panagiotopoulos, Athanassios Z

2014-10-02

Monte Carlo simulations in the Gibbs ensemble were used to obtain optimized intermolecular potential parameters to describe the phase behavior of the mixture CO2/H2O, over a range of temperatures and pressures relevant for carbon capture and sequestration processes. Commonly used fixed-point-charge force fields that include Lennard-Jones 12-6 (LJ) or exponential-6 (Exp-6) terms were used to describe CO2 and H2O intermolecular interactions. For force fields based on the LJ functional form, changes of the unlike interactions produced higher variations in the H2O-rich phase than in the CO2-rich phase. A major finding of the present study is that for these potentials, no combination of unlike interaction parameters is able to adequately represent properties of both phases. Changes to the partial charges of H2O were found to produce significant variations in both phases and are able to fit experimental data in both phases, at the cost of inaccuracies for the pure H2O properties. By contrast, for the Exp-6 case, optimization of a single parameter, the oxygen-oxygen unlike-pair interaction, was found sufficient to give accurate predictions of the solubilities in both phases while preserving accuracy in the pure component properties. These models are thus recommended for future molecular simulation studies of CO2/H2O mixtures.

Glomerular Activity Patterns Evoked by Natural Odor Objects in the Rat Olfactory Bulb Are Related to Patterns Evoked by Major Odorant Components

PubMed Central

Johnson, Brett A.; Ong, Joan; Leon, Michael

2014-01-01

To determine how responses evoked by natural odorant mixtures compare to responses evoked by individual odorant chemicals, we mapped 2-deoxyglucose uptake during exposures to vapors arising from a variety of odor objects that may be important to rodents in the wild. We studied 21 distinct natural odor stimuli ranging from possible food sources such as fruits, vegetables, and meats to environmental odor objects such as grass, herbs, and tree leaves. The natural odor objects evoked robust and surprisingly focal patterns of 2-deoxyglucose uptake involving clusters of neighboring glomeruli, thereby resembling patterns evoked by pure chemicals. Overall, the patterns were significantly related to patterns evoked by monomolecular odorant components that had been studied previously. Object patterns also were significantly related to the molecular features present in the mixture components. Despite these overall relationships, there were individual examples of object patterns that were simpler than might have been predicted given the multiplicity of components present in the vapors. In these cases, the object patterns lacked certain responses evoked by their major odorant mixture components. These data suggest the possibility of mixture response interactions and provide a foundation for understanding the neural coding of natural odor stimuli. PMID:20187145

Gene expression profiles in rainbow trout, Onchorynchus mykiss, exposed to a simple chemical mixture.

PubMed

Hook, Sharon E; Skillman, Ann D; Gopalan, Banu; Small, Jack A; Schultz, Irvin R

2008-03-01

Among proposed uses for microarrays in environmental toxiciology is the identification of key contributors to toxicity within a mixture. However, it remains uncertain whether the transcriptomic profiles resulting from exposure to a mixture have patterns of altered gene expression that contain identifiable contributions from each toxicant component. We exposed isogenic rainbow trout Onchorynchus mykiss, to sublethal levels of ethynylestradiol, 2,2,4,4-tetrabromodiphenyl ether, and chromium VI or to a mixture of all three toxicants Fluorescently labeled complementary DNA (cDNA) were generated and hybridized against a commercially available Salmonid array spotted with 16,000 cDNAs. Data were analyzed using analysis of variance (p<0.05) with a Benjamani-Hochberg multiple test correction (Genespring [Agilent] software package) to identify up and downregulated genes. Gene clustering patterns that can be used as "expression signatures" were determined using hierarchical cluster analysis. The gene ontology terms associated with significantly altered genes were also used to identify functional groups that were associated with toxicant exposure. Cross-ontological analytics approach was used to assign functional annotations to genes with "unknown" function. Our analysis indicates that transcriptomic profiles resulting from the mixture exposure resemble those of the individual contaminant exposures, but are not a simple additive list. However, patterns of altered genes representative of each component of the mixture are clearly discernible, and the functional classes of genes altered represent the individual components of the mixture. These findings indicate that the use of microarrays to identify transcriptomic profiles may aid in the identification of key stressors within a chemical mixture, ultimately improving environmental assessment.

Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2017-08-01

The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

Quantitative structure - mesothelioma Potency Model Optimization for Complex Mixtures of Elongated Particles in Rat Pleura

EPA Science Inventory

Cancer potencies of mineral and synthetic elongated particle (EP) mixtures, including fibers from asbestos, are influenced by changes in fiber dose composition, bioavailability and biodurability in combination with relevant cytotoxic dose-response relationships. A unique and com...

Estimation of value at risk and conditional value at risk using normal mixture distributions model

NASA Astrophysics Data System (ADS)

Kamaruzzaman, Zetty Ain; Isa, Zaidi

2013-04-01

Normal mixture distributions model has been successfully applied in financial time series analysis. In this paper, we estimate the return distribution, value at risk (VaR) and conditional value at risk (CVaR) for monthly and weekly rates of returns for FTSE Bursa Malaysia Kuala Lumpur Composite Index (FBMKLCI) from July 1990 until July 2010 using the two component univariate normal mixture distributions model. First, we present the application of normal mixture distributions model in empirical finance where we fit our real data. Second, we present the application of normal mixture distributions model in risk analysis where we apply the normal mixture distributions model to evaluate the value at risk (VaR) and conditional value at risk (CVaR) with model validation for both risk measures. The empirical results provide evidence that using the two components normal mixture distributions model can fit the data well and can perform better in estimating value at risk (VaR) and conditional value at risk (CVaR) where it can capture the stylized facts of non-normality and leptokurtosis in returns distribution.

Surface tensions of solutions containing dicarboxylic acid mixtures

NASA Astrophysics Data System (ADS)

Lee, Jae Young; Hildemann, Lynn M.

2014-06-01

Organic solutes tend to lower the surface tension of cloud condensation nuclei, allowing them to more readily activate. The surface tension of various dicarboxylic acid aerosol mixtures was measured at 20 °C using the Wilhelmy plate method. At lower concentrations, the surface tension of a solution with equi-molar mixtures of dicarboxylic acids closely followed that of a solution with the most surface-active organic component alone. Measurements of surface tension for these mixtures were lower than predictions using Henning's model and the modified Szyszkowski equation, by ˜1-2%. The calculated maximum surface excess (Γmax) and inverse Langmuir adsorption coefficient (β) from the modified Szyszkowski equation were both larger than measured values for 6 of the 7 mixtures tested. Accounting for the reduction in surface tension in the Köhler equation reduced the critical saturation ratio for these multi-component mixtures - changes were negligible for dry diameters of 0.1 and 0.5 μm, but a reduction from 1.0068 to 1.0063 was seen for the 4-dicarboxylic acid mixture with a dry diameter of 0.05 μm.

Evaluate the contribution of the mixture components on the longevity and performance of FC-5 : [summary].

DOT National Transportation Integrated Search

2014-05-01

At its most basic, an asphalt mixture is asphalt : binder and crushed stone aggregate. This : seemingly simple mixture is very complex; method : of preparation and application, additives, and : aggregate type all influence the quality and : durabilit...

Chemiluminescence and reactivity of the composites based on blends of polypropylene and polyamide

NASA Astrophysics Data System (ADS)

Vorontsov, N. V.; Popov, A. A.; Margolin, A. L.

2017-12-01

The effect of the composition of blends based on isotactic polypropylene (PP) and aliphatic polyamide 6/66-4 (PA) on the rate of photo-oxidation of their mixtures in air at room temperature has been studied. The decay of photoinduced chemiluminescence was studied to determine the kinetics of peroxyl radical termination in composites and the rate constants of this process depending on the composition of the mixtures. In the presence of PA, the rate of photo-oxidation of mixtures is much higher than the rates of photo-oxidation of separately taken components, PP and PA. Thus, the kinetics of photo-oxidation of mixtures differs from the simple sum of photo-oxidation kinetics of PP and PA, which should be expected in the absence of chemical and physical interaction of the components of the mixture. A decrease in the rate constants due to PA additives indicates a decrease in the mobility of molecules in the composites and explains the observed increase in photo-oxidation of mixtures.

Approximation of the breast height diameter distribution of two-cohort stands by mixture models I Parameter estimation

Treesearch

Rafal Podlaski; Francis A. Roesch

2013-01-01

Study assessed the usefulness of various methods for choosing the initial values for the numerical procedures for estimating the parameters of mixture distributions and analysed variety of mixture models to approximate empirical diameter at breast height (dbh) distributions. Two-component mixtures of either the Weibull distribution or the gamma distribution were...

Mathematics of thermal diffusion in an exponential temperature field

NASA Astrophysics Data System (ADS)

Zhang, Yaqi; Bai, Wenyu; Diebold, Gerald J.

2018-04-01

The Ludwig-Soret effect, also known as thermal diffusion, refers to the separation of gas, liquid, or solid mixtures in a temperature gradient. The motion of the components of the mixture is governed by a nonlinear, partial differential equation for the density fractions. Here solutions to the nonlinear differential equation for a binary mixture are discussed for an externally imposed, exponential temperature field. The equation of motion for the separation without the effects of mass diffusion is reduced to a Hamiltonian pair from which spatial distributions of the components of the mixture are found. Analytical calculations with boundary effects included show shock formation. The results of numerical calculations of the equation of motion that include both thermal and mass diffusion are given.

Isolation of tert-alkylphenols from the products of alkylation of phenols

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

Nesterova, T.N.; Verevkin, S.P.; Rempel', R.D.

1987-08-10

The authors studied the conditions of isolation of tert-amyl-, hexyl-, heptyl-, octyl-, decyl-, and dodecylphenols, and tert-alkylcresols, alkylpyrocatechols, and alkylhydroquinones from alkylation products. The compounds were isolated in all cases from reaction mixtures obtained in presence of cation-exchange resins of the KU-2 type. A preliminary stage, flash evaporation of the reaction mass at 4-13 Pa for 5-15 min, is needed to prevent decomposition of tert-alkylphenols during their isolation from acid reaction mixtures by fractionation. Flash distillation of high-boiling tert-alkylphenols should be conducted in presence of a component lowering the boiling point of the mixture, added in 1:(0.5-1.0) weight ratio ofmore » original mixture to the component.« less

Direct and system effects of water ingestion into jet engine compresors

NASA Technical Reports Server (NTRS)

Murthy, S. N. B.; Ehresman, C. M.; Haykin, T.

1986-01-01

Water ingestion into aircraft-installed jet engines can arise both during take-off and flight through rain storms, resulting in engine operation with nearly saturated air-water droplet mixture flow. Each of the components of the engine and the system as a whole are affected by water ingestion, aero-thermally and mechanically. The greatest effects arise probably in turbo-machinery. Experimental and model-based results (of relevance to 'immediate' aerothermal changes) in compressors have been obtained to show the effects of film formation on material surfaces, centrifugal redistribution of water droplets, and interphase heat and mass transfer. Changes in the compressor performance affect the operation of the other components including the control and hence the system. The effects on the engine as a whole are obtained through engine simulation with specified water ingestion. The interest is in thrust, specific fuel consumption, surge margin and rotational speeds. Finally two significant aspects of performance changes, scalability and controllability, are discussed in terms of characteristic scales and functional relations.

Feasibility experiments on time-resolved fluorosensing applied to oil slicks

NASA Technical Reports Server (NTRS)

Camagni, P.; Colombo, G.; Koechler, C.; Pedrini, A.; Omenetto, N.; Rossi, G.

1986-01-01

The introduction of time resolved observations can provide a very penetrating tool in the practice of laser fluorosensing. The investigations have demonstrated a relevance of multispectral, time resolved analysis for oil fingerprinting. By comparative studies on a variety of crude oils and their most significant fractions, it was found that the process of time decay in a composite oil is characterized by a few steps, which are associated with specific components in the medium light range. The average decay times of these pure fractions are markedly differentiated as to absolute values and spectral spread; as a consequence, the corresponding parameters in the resultant crude are quite sensitive to the particular mixture of these components. Measurements of the time response give then a finer discrimination between oil classes, depending on the relative content of certain fractions. Experiments were pursued with an improved fluorosensor facility, in order to test the application of time resolved fluorosensing to remote samples on water.

Communication: Modeling electrolyte mixtures with concentration dependent dielectric permittivity

NASA Astrophysics Data System (ADS)

Chen, Hsieh; Panagiotopoulos, Athanassios Z.

2018-01-01

We report a new implicit-solvent simulation model for electrolyte mixtures based on the concept of concentration dependent dielectric permittivity. A combining rule is found to predict the dielectric permittivity of electrolyte mixtures based on the experimentally measured dielectric permittivity for pure electrolytes as well as the mole fractions of the electrolytes in mixtures. Using grand canonical Monte Carlo simulations, we demonstrate that this approach allows us to accurately reproduce the mean ionic activity coefficients of NaCl in NaCl-CaCl2 mixtures at ionic strengths up to I = 3M. These results are important for thermodynamic studies of geologically relevant brines and physiological fluids.

Biomedically relevant chemical and physical properties of coal combustion products.

PubMed Central

Fisher, G L

1983-01-01

The evaluation of the potential public and occupational health hazards of developing and existing combustion processes requires a detailed understanding of the physical and chemical properties of effluents available for human and environmental exposures. These processes produce complex mixtures of gases and aerosols which may interact synergistically or antagonistically with biological systems. Because of the physicochemical complexity of the effluents, the biomedically relevant properties of these materials must be carefully assessed. Subsequent to release from combustion sources, environmental interactions further complicate assessment of the toxicity of combustion products. This report provides an overview of the biomedically relevant physical and chemical properties of coal fly ash. Coal fly ash is presented as a model complex mixture for health and safety evaluation of combustion processes. PMID:6337824

Determination of community structure through deconvolution of PLFA-FAME signature of mixed population.

PubMed

Dey, Dipesh K; Guha, Saumyen

2007-02-15

Phospholipid fatty acids (PLFAs) as biomarkers are well established in the literature. A general method based on least square approximation (LSA) was developed for the estimation of community structure from the PLFA signature of a mixed population where biomarker PLFA signatures of the component species were known. Fatty acid methyl ester (FAME) standards were used as species analogs and mixture of the standards as representative of the mixed population. The PLFA/FAME signatures were analyzed by gas chromatographic separation, followed by detection in flame ionization detector (GC-FID). The PLFAs in the signature were quantified as relative weight percent of the total PLFA. The PLFA signatures were analyzed by the models to predict community structure of the mixture. The LSA model results were compared with the existing "functional group" approach. Both successfully predicted community structure of mixed population containing completely unrelated species with uncommon PLFAs. For slightest intersection in PLFA signatures of component species, the LSA model produced better results. This was mainly due to inability of the "functional group" approach to distinguish the relative amounts of the common PLFA coming from more than one species. The performance of the LSA model was influenced by errors in the chromatographic analyses. Suppression (or enhancement) of a component's PLFA signature in chromatographic analysis of the mixture, led to underestimation (or overestimation) of the component's proportion in the mixture by the model. In mixtures of closely related species with common PLFAs, the errors in the common components were adjusted across the species by the model.

Application of ambient ionization high resolution mass spectrometry to determination of the botanical provenance of the constituents of psychoactive drug mixtures.

PubMed

Lesiak, Ashton D; Musah, Rabi A

2016-09-01

A continuing challenge in analytical chemistry is species-level determination of the constituents of mixtures that are made of a combination of plant species. There is an added urgency to identify components in botanical mixtures that have mind altering properties, due to the increasing global abuse of combinations of such plants. Here we demonstrate the proof of principle that ambient ionization mass spectrometry, namely direct analysis in real time-high resolution mass spectrometry (DART-HRMS), and statistical analysis tools can be used to rapidly determine the individual components within a psychoactive brew (Ayahuasca) made from a mixture of botanicals. Five plant species used in Ayahuasca preparations were subjected to DART-HRMS analysis. The chemical fingerprint of each was reproducible but unique, thus enabling discrimination between them. The presence of important biomarkers, including N,N-dimethyltryptamine, harmaline and harmine, was confirmed using in-source collision-induced dissociation (CID). Six Ayahuasca brews made from combinations of various plant species were shown to possess a high level of similarity, despite having been made from different constituents. Nevertheless, the application of principal component analysis (PCA) was useful in distinguishing between each of the brews based on the botanical species used in the preparations. From a training set based on 900 individual analyses, three principal components covered 86.38% of the variance, and the leave-one-out cross validation was 98.88%. This is the first report of ambient ionization MS being successfully used for determination of the individual components of plant mixtures. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

A Four-step Approach for Evaluation of Dose Additivity

EPA Science Inventory

A four step approach was developed for evaluating toxicity data on a chemical mixture for consistency with dose addition. Following the concepts in the U.S. EPA mixture guidance (EPA 2000), toxicologic interaction for a defined mixture (all components known) is departure from a c...

Quantitative structure - mesothelioma potency model optimization for complex mixtures of elongated particles in rat pleura: A retrospective study

EPA Science Inventory

Cancer potencies of mineral and synthetic elongated particle (EP) mixtures, including asbestos fibers, are influenced by changes in fiber dose composition, bioavailability, and biodurability in combination with relevant cytotoxic dose-response relationships. A unique and compreh...

Quantitative Component Analysis of Solid Mixtures by Analyzing Time Domain 1H and 19F T1 Saturation Recovery Curves (qSRC).

PubMed

Stueber, Dirk; Jehle, Stefan

2017-07-01

Prevalent polymorphism and complicated phase behavior of active pharmaceutical ingredients (APIs) often result in remarkable differences in the respective biochemical and physical API properties. Consequently, API form characterization and quantification play a central role in the pharmaceutical industry from early drug development to manufacturing. Here we present a novel and proficient quantification protocol for solid mixtures (qSRC) based on the measurement and mathematical fitting of T 1 nuclear magnetic resonance (NMR) saturation recovery curves collected on a bench top time-domain NMR instrument. The saturation recovery curves of the relevant pure components are used as fingerprints. Employing a bench top NMR instrument possesses clear benefits. These instruments exhibit a small footprint, do not present any special requirements on lab space, and required sample handling is simple and fast. The qSRC analysis can easily be conducted in a conventional laboratory setting as well as in an industrial production environment, making it a versatile tool with the potential for widespread application. The accuracy and efficiency of the qSRC method is illustrated using 1 H and 19 F T 1 data of selected pharmaceutical model compounds, as well as utilizing 1 H T 1 data of an actual binary API anhydrous polymorph system of a Merck & Co., Inc. compound formerly developed as a hepatitis C virus drug. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Electrical properties of methane hydrate + sediment mixtures

USGS Publications Warehouse

Du Frane, Wyatt L.; Stern, Laura A.; Constable, Steven; Weitemeyer, Karen A.; Smith, Megan M; Roberts, Jeffery J.

2015-01-01

Knowledge of the electrical properties of multicomponent systems with gas hydrate, sediments, and pore water is needed to help relate electromagnetic (EM) measurements to specific gas hydrate concentration and distribution patterns in nature. Toward this goal, we built a pressure cell capable of measuring in situ electrical properties of multicomponent systems such that the effects of individual components and mixing relations can be assessed. We first established the temperature-dependent electrical conductivity (σ) of pure, single-phase methane hydrate to be ~5 orders of magnitude lower than seawater, a substantial contrast that can help differentiate hydrate deposits from significantly more conductive water-saturated sediments in EM field surveys. Here we report σ measurements of two-component systems in which methane hydrate is mixed with variable amounts of quartz sand or glass beads. Sand by itself has low σ but is found to increase the overall σ of mixtures with well-connected methane hydrate. Alternatively, the overall σ decreases when sand concentrations are high enough to cause gas hydrate to be poorly connected, indicating that hydrate grains provide the primary conduction path. Our measurements suggest that impurities from sand induce chemical interactions and/or doping effects that result in higher electrical conductivity with lower temperature dependence. These results can be used in the modeling of massive or two-phase gas-hydrate-bearing systems devoid of conductive pore water. Further experiments that include a free water phase are the necessary next steps toward developing complex models relevant to most natural systems.

Effects of binary taste stimuli on the neural activity of the hamster chorda tympani

PubMed Central

1980-01-01

Binary mixtures of taste stimuli were applied to the tongue of the hamster and the reaction of the whole corda tympani was recorded. Some of the chemicals that were paired in mixtures (HCl, NH4Cl, NaCl, CaCl2, sucrose, and D-phenylalanine) have similar tastes to human and/or hamster, and/or common stimulatory effects on individual fibers of the hamster chorda tympani; other pairs of these chemicals have dissimilar tastes and/or distinct neural stimulatory effects. The molarity of each chemical with approximately the same effect on the activity of the nerve as 0.01 M NaCl was selected, and an established relation between stimulus concentration and response allowed estimation of the effect of a "mixture" of two concentrations of one chemical. Each mixture elicited a response that was smaller than the sum of the responses to its components. However, responses to some mixtures approached this sum, and responses to other mixtures closely approached the response to a "mixture" of two concentrations of one chemical. Responses of the former variety were generated by mixtures of an electrolyte and a nonelectrolyte and the latter by mixtures of two electrolytes or two nonelectrolytes. But, beyond the distinction between electrolytes and nonelectrolytes, the whole-nerve response to a mixture could not be predicted from the known neural or psychophysical effects of its components. PMID:7411114

Self-Diffusion and Heteroassociation in an Acetone-Chloroform Mixture at 298 K

NASA Astrophysics Data System (ADS)

Golubev, V. A.; Gurina, D. L.; Kumeev, R. S.

2018-01-01

The self-diffusion coefficients of acetone and chloroform in a binary acetone-chloroform mixture at 298 K are determined via pulsed field gradient NMR spectroscopy. It is estimated that the hydrodynamic radii of the mixture's components, calculated using the Stokes-Einstein equation, grow as the concentrations of the components fall. It is shown that such behavior of hydrodynamic radii is due to acetone-chloroform heteroassociation. The hydrodynamic radii of monomers and heteroassociates in a 1: 1 ratio are determined along with the constant of heteroassociation, using the proposed model of an associated solution.

Parameters modelling of amaranth grain processing technology

NASA Astrophysics Data System (ADS)

Derkanosova, N. M.; Shelamova, S. A.; Ponomareva, I. N.; Shurshikova, G. V.; Vasilenko, O. A.

2018-03-01

The article presents a technique that allows calculating the structure of a multicomponent bakery mixture for the production of enriched products, taking into account the instability of nutrient content, and ensuring the fulfilment of technological requirements and, at the same time considering consumer preferences. The results of modelling and analysis of optimal solutions are given by the example of calculating the structure of a three-component mixture of wheat and rye flour with an enriching component, that is, whole-hulled amaranth flour applied to the technology of bread from a mixture of rye and wheat flour on a liquid leaven.

Binary and ternary gas mixtures for use in glow discharge closing switches

DOEpatents

Hunter, S.R.; Christophorou, L.G.

1988-04-27

Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue if the combines physio-electric properties of the mixture components. 9 figs.

Simultaneous resonant enhanced multiphoton ionization and electron avalanche ionization in gas mixtures

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

Shneider, Mikhail N.; Zhang Zhili; Miles, Richard B.

2008-07-15

Resonant enhanced multiphoton ionization (REMPI) and electron avalanche ionization (EAI) are measured simultaneously in Ar:Xe mixtures at different partial pressures of mixture components. A simple theory for combined REMPI+EAI in gas mixture is developed. It is shown that the REMPI electrons seed the avalanche process, and thus the avalanche process amplifies the REMPI signal. Possible applications are discussed.

A Four-Step and Four-Criteria Approach for Evaluating Evidence of Dose Addition in Chemical Mixture Toxicity

EPA Science Inventory

Dose addition is the most frequently-used component-based approach for predicting dose response for a mixture of toxicologically-similar chemicals and for statistical evaluation of whether the mixture response is consistent with dose additivity and therefore predictable from the ...

Component-Based and Whole-Mixture Techniques for Addressing the Toxicity Of Drinking-Water Disinfection By-Product Mixtures

EPA Science Inventory

To conduct the health-effect studies described in subsequent articles, concentrated aqueous mixtures of disinfection byproducts were required for the two separate treatment trains described in the preceding article. To accomplish this, the finished drinking waters from each trea...

46 CFR 162.050-3 - Definitions.

Code of Federal Regulations, 2010 CFR

2010-10-01

...-water mixture to provide a resulting mixture that has an oil concentration of 15 ppm or less. Bilge... content meters, or bilge alarms. Oil content meter or meter means a component of the oil discharge... and oily mixtures combined with these residues. PPM means parts per million by volume of oil in water...

An EM-based semi-parametric mixture model approach to the regression analysis of competing-risks data.

PubMed

Ng, S K; McLachlan, G J

2003-04-15

We consider a mixture model approach to the regression analysis of competing-risks data. Attention is focused on inference concerning the effects of factors on both the probability of occurrence and the hazard rate conditional on each of the failure types. These two quantities are specified in the mixture model using the logistic model and the proportional hazards model, respectively. We propose a semi-parametric mixture method to estimate the logistic and regression coefficients jointly, whereby the component-baseline hazard functions are completely unspecified. Estimation is based on maximum likelihood on the basis of the full likelihood, implemented via an expectation-conditional maximization (ECM) algorithm. Simulation studies are performed to compare the performance of the proposed semi-parametric method with a fully parametric mixture approach. The results show that when the component-baseline hazard is monotonic increasing, the semi-parametric and fully parametric mixture approaches are comparable for mildly and moderately censored samples. When the component-baseline hazard is not monotonic increasing, the semi-parametric method consistently provides less biased estimates than a fully parametric approach and is comparable in efficiency in the estimation of the parameters for all levels of censoring. The methods are illustrated using a real data set of prostate cancer patients treated with different dosages of the drug diethylstilbestrol. Copyright 2003 John Wiley & Sons, Ltd.

Flexible mixture modeling via the multivariate t distribution with the Box-Cox transformation: an alternative to the skew-t distribution

PubMed Central

Lo, Kenneth

2011-01-01

Cluster analysis is the automated search for groups of homogeneous observations in a data set. A popular modeling approach for clustering is based on finite normal mixture models, which assume that each cluster is modeled as a multivariate normal distribution. However, the normality assumption that each component is symmetric is often unrealistic. Furthermore, normal mixture models are not robust against outliers; they often require extra components for modeling outliers and/or give a poor representation of the data. To address these issues, we propose a new class of distributions, multivariate t distributions with the Box-Cox transformation, for mixture modeling. This class of distributions generalizes the normal distribution with the more heavy-tailed t distribution, and introduces skewness via the Box-Cox transformation. As a result, this provides a unified framework to simultaneously handle outlier identification and data transformation, two interrelated issues. We describe an Expectation-Maximization algorithm for parameter estimation along with transformation selection. We demonstrate the proposed methodology with three real data sets and simulation studies. Compared with a wealth of approaches including the skew-t mixture model, the proposed t mixture model with the Box-Cox transformation performs favorably in terms of accuracy in the assignment of observations, robustness against model misspecification, and selection of the number of components. PMID:22125375

Flexible mixture modeling via the multivariate t distribution with the Box-Cox transformation: an alternative to the skew-t distribution.

PubMed

Lo, Kenneth; Gottardo, Raphael

2012-01-01

Cluster analysis is the automated search for groups of homogeneous observations in a data set. A popular modeling approach for clustering is based on finite normal mixture models, which assume that each cluster is modeled as a multivariate normal distribution. However, the normality assumption that each component is symmetric is often unrealistic. Furthermore, normal mixture models are not robust against outliers; they often require extra components for modeling outliers and/or give a poor representation of the data. To address these issues, we propose a new class of distributions, multivariate t distributions with the Box-Cox transformation, for mixture modeling. This class of distributions generalizes the normal distribution with the more heavy-tailed t distribution, and introduces skewness via the Box-Cox transformation. As a result, this provides a unified framework to simultaneously handle outlier identification and data transformation, two interrelated issues. We describe an Expectation-Maximization algorithm for parameter estimation along with transformation selection. We demonstrate the proposed methodology with three real data sets and simulation studies. Compared with a wealth of approaches including the skew-t mixture model, the proposed t mixture model with the Box-Cox transformation performs favorably in terms of accuracy in the assignment of observations, robustness against model misspecification, and selection of the number of components.

Carbon deposition thresholds on nickel-based solid oxide fuel cell anodes I. Fuel utilization

NASA Astrophysics Data System (ADS)

Kuhn, J.; Kesler, O.

2015-03-01

In the first of a two part publication, the effect of fuel utilization (Uf) on carbon deposition rates in solid oxide fuel cell nickel-based anodes was studied. Representative 5-component CH4 reformate compositions (CH4, H2, CO, H2O, & CO2) were selected graphically by plotting the solutions to a system of mass-balance constraint equations. The centroid of the solution space was chosen to represent a typical anode gas mixture for each nominal Uf value. Selected 5-component and 3-component gas mixtures were then delivered to anode-supported cells for 10 h, followed by determination of the resulting deposited carbon mass. The empirical carbon deposition thresholds were affected by atomic carbon (C), hydrogen (H), and oxygen (O) fractions of the delivered gas mixtures and temperature. It was also found that CH4-rich gas mixtures caused irreversible damage, whereas atomically equivalent CO-rich compositions did not. The coking threshold predicted by thermodynamic equilibrium calculations employing graphite for the solid carbon phase agreed well with empirical thresholds at 700 °C (Uf ≈ 32%); however, at 600 °C, poor agreement was observed with the empirical threshold of ∼36%. Finally, cell operating temperatures correlated well with the difference in enthalpy between the supplied anode gas mixtures and their resulting thermodynamic equilibrium gas mixtures.

Symmetry breaking in binary mixtures in closed nanoslits.

PubMed

Berim, Gersh O; Ruckenstein, Eli

2008-04-07

The symmetry breaking (SB) of the fluid density distribution (FDD) in closed nanoslits between two identical parallel solid walls described by Berim and Ruckenstein [J. Chem. Phys. 128, 024704 (2008)] for a single component fluid is examined for binary mixtures on the basis of a nonlocal canonical ensemble density functional theory. As in Monte Carlo simulations, the periodicity of the FDD in one of the lateral (parallel to the wall surfaces) directions, denoted as the x direction, was assumed. In the other lateral direction, y direction, the FDD was considered to be uniform. The molecules of the two components have different diameters and their Lennard-Jones interaction potentials have different energy parameters. It was found that depending on the average fluid density in the slit and mixture composition, SB can occur for both or none of the components but never for only one of them. In the direction perpendicular to the walls (h direction), the FDDs of both components can be asymmetrical about the middle plane between walls. In the x direction, the SB occurs as bumps and bridges enriched in one of the components, whereas the composition of the mixture between them is enriched in the other component. The dependence of the SB states on the length Lx of the FDD period at fixed average densities of the two components was examined for Lx in the range from 10 to 120 molecular diameters of the smaller size component. It was shown that for large Lx, the stable state of the system corresponds to a bridge. Because the free energy of that state decreases monotonically with increasing Lx, one can conclude that the real period is very large (infinite) and that a single bridge exists in the slit.

Symmetry breaking in binary mixtures in closed nanoslits

NASA Astrophysics Data System (ADS)

Berim, Gersh O.; Ruckenstein, Eli

2008-04-01

The symmetry breaking (SB) of the fluid density distribution (FDD) in closed nanoslits between two identical parallel solid walls described by Berim and Ruckenstein [J. Chem. Phys. 128, 024704 (2008)] for a single component fluid is examined for binary mixtures on the basis of a nonlocal canonical ensemble density functional theory. As in Monte Carlo simulations, the periodicity of the FDD in one of the lateral (parallel to the wall surfaces) directions, denoted as the x direction, was assumed. In the other lateral direction, y direction, the FDD was considered to be uniform. The molecules of the two components have different diameters and their Lennard-Jones interaction potentials have different energy parameters. It was found that depending on the average fluid density in the slit and mixture composition, SB can occur for both or none of the components but never for only one of them. In the direction perpendicular to the walls (h direction), the FDDs of both components can be asymmetrical about the middle plane between walls. In the x direction, the SB occurs as bumps and bridges enriched in one of the components, whereas the composition of the mixture between them is enriched in the other component. The dependence of the SB states on the length Lx of the FDD period at fixed average densities of the two components was examined for Lx in the range from 10 to 120 molecular diameters of the smaller size component. It was shown that for large Lx, the stable state of the system corresponds to a bridge. Because the free energy of that state decreases monotonically with increasing Lx, one can conclude that the real period is very large (infinite) and that a single bridge exists in the slit.

Effects of short-term exposure to environmentally relevant concentrations of different pharmaceutical mixtures on the immune response of the pond snail Lymnaea stagnalis.

PubMed

Gust, M; Fortier, M; Garric, J; Fournier, M; Gagné, F

2013-02-15

Pharmaceuticals are pollutants of potential concern in the aquatic environment where they are commonly introduced as complex mixtures via municipal effluents. Many reports underline the effects of pharmaceuticals on immune system of non target species. Four drug mixtures were tested, and regrouped pharmaceuticals by main therapeutic use: psychiatric (venlafaxine, carbamazepine, diazepam), antibiotic (ciprofloxacine, erythromycin, novobiocin, oxytetracycline, sulfamethoxazole, trimethoprim), hypolipemic (atorvastatin, gemfibrozil, benzafibrate) and antihypertensive (atenolol, furosemide, hydrochlorothiazide, lisinopril). Their effects were then compared with a treated municipal effluent known for its contamination, and its effects on the immune response of Lymnaea stagnalis. Adult L. stagnalis were exposed for 3 days to an environmentally relevant concentration of the four mixtures individually and as a global mixture. Effects on immunocompetence (hemocyte viability and count, ROS and thiol levels, phagocytosis) and gene expression were related to the immune response and oxidative stress: catalase (CAT), superoxide dismutase (SOD), glutathione reductase (GR), Selenium-dependent glutathione peroxidase (SeGPx), two isoforms of the nitric oxide synthetase gene (NOS1 and NOS2), molluscan defensive molecule (MDM), Toll-like receptor 4 (TLR4), allograft inflammatory factor-1 (AIF) and heat-shock protein 70 (HSP70). Immunocompetence was differently affected by the therapeutic class mixtures compared to the global mixture, which increased hemocyte count, ROS levels and phagocytosis, and decreased intracellular thiol levels. TLR4 gene expression was the most strongly increased, especially by psychiatric mixture (19-fold), while AIF-1, GR and CAT genes were downregulated. A decision tree analysis revealed that the immunotoxic responses caused by the municipal effluent were comparable to those obtained with the global pharmaceutical mixture, and the latter shared similarity with the antibiotic mixture. This suggests that pharmaceutical mixtures in municipal effluents represent a risk for gastropods at the immunocompetence levels and the antibiotic group could represent a model therapeutic class for municipal effluent toxicity studies in L. stagnalis. Copyright © 2013 Elsevier B.V. All rights reserved.

The consequences of exposure to mixtures of chemicals: Something from 'nothing' and 'a lot from a little' when fish are exposed to steroid hormones.

PubMed

Thrupp, Tara J; Runnalls, Tamsin J; Scholze, Martin; Kugathas, Subramaniam; Kortenkamp, Andreas; Sumpter, John P

2018-04-01

Ill-defined, multi-component mixtures of steroidal pharmaceuticals are present in the aquatic environment. Fish are extremely sensitive to some of these steroids. It is important to know how fish respond to these mixtures, and from that knowledge develop methodology that enables accurate prediction of those responses. To provide some of the data required to reach this objective, pairs of fish were first exposed to five different synthetic steroidal pharmaceuticals (one estrogen, EE2; one androgen, trenbolone; one glucocorticoid, beclomethasone dipropionate; and two progestogens, desogestrel and levonorgestrel) and concentration-response data on egg production obtained. Based on those concentration-response relationships, a five component mixture was designed and tested twice. Very similar effects were observed in the two experiments. The mixture inhibited egg production in an additive manner predicted better by the model of Independent Action than that of Concentration Addition. Our data provide a reference case for independent action in an in vivo model. A significant combined effect was observed when each steroidal pharmaceutical in the mixture was present at a concentration which on its own would produce no statistically significant effect (something from 'nothing'). Further, when each component was present in the mixture at a concentration expected to inhibit egg production by between 18% (Beclomethasone diproprionate) and 40% (trenbolone), this mixture almost completely inhibited egg production: a phenomenon we term 'a lot from a little'. The results from this proof-of-principle study suggest that multiple steroids present in the aquatic environment can be analysed for their potential combined environmental risk. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Chemical mixtures in untreated water from public-supply wells in the U.S. — Occurrence, composition, and potential toxicity

USGS Publications Warehouse

Toccalino, Patricia L.; Norman, Julia E.; Scott, Jonathon C.

2012-01-01

Chemical mixtures are prevalent in groundwater used for public water supply, but little is known about their potential health effects. As part of a large-scale ambient groundwater study, we evaluated chemical mixtures across multiple chemical classes, and included more chemical contaminants than in previous studies of mixtures in public-supply wells. We (1) assessed the occurrence of chemical mixtures in untreated source-water samples from public-supply wells, (2) determined the composition of the most frequently occurring mixtures, and (3) characterized the potential toxicity of mixtures using a new screening approach. The U.S. Geological Survey collected one untreated water sample from each of 383 public wells distributed across 35 states, and analyzed the samples for as many as 91 chemical contaminants. Concentrations of mixture components were compared to individual human-health benchmarks; the potential toxicity of mixtures was characterized by addition of benchmark-normalized component concentrations. Most samples (84%) contained mixtures of two or more contaminants, each at concentrations greater than one-tenth of individual benchmarks. The chemical mixtures that most frequently occurred and had the greatest potential toxicity primarily were composed of trace elements (including arsenic, strontium, or uranium), radon, or nitrate. Herbicides, disinfection by-products, and solvents were the most common organic contaminants in mixtures. The sum of benchmark-normalized concentrations was greater than 1 for 58% of samples, suggesting that there could be potential for mixtures toxicity in more than half of the public-well samples. Our findings can be used to help set priorities for groundwater monitoring and suggest future research directions for drinking-water treatment studies and for toxicity assessments of chemical mixtures in water resources.

Introducing Students to Gas Chromatography-Mass Spectrometry Analysis and Determination of Kerosene Components in a Complex Mixture

ERIC Educational Resources Information Center

Pacot, Giselle Mae M.; Lee, Lyn May; Chin, Sung-Tong; Marriott, Philip J.

2016-01-01

Gas chromatography-mass spectrometry (GC-MS) and GC-tandem MS (GC-MS/MS) are useful in many separation and characterization procedures. GC-MS is now a common tool in industry and research, and increasingly, GC-MS/MS is applied to the measurement of trace components in complex mixtures. This report describes an upper-level undergraduate experiment…

Raman Scattering Study of Supercritical Bi-Component Mixtures Injected into a Subcritical Environment

DTIC Science & Technology

2007-09-01

Technology (NIST) [7]. SUPERTRAPP is an interactive computer database designed to predict the thermodynamic and transport properties of fluid mixtures...of liquid sprays. However, the potential core computation is done for all the Raman scattering injection conditions to compare the condensed phase...spaced from the Rayleigh component suggesting that they contain the same information about the vibrational quantum energy. The intensity

Pharmacokinetic Modeling of JP-8 Jet Fuel Components: II. A Conceptual Framework

DTIC Science & Technology

2003-12-01

example, a single type of (simple) binary interaction between 300 components would require the specification of some 105 interaction coefficients . One...individual substances, via binary mechanisms, is enough to predict the interactions present in the mixture. Secondly, complex mixtures can often be...approximated as pseudo- binary systems, consisting of the compound of interest plus a single interacting complex vehicle with well-defined, composite

Extraction of spatiotemporal response information from sorption-based cross-reactive sensor arrays for the identification and quantification of analyte mixtures

NASA Astrophysics Data System (ADS)

Woodka, Marc D.; Brunschwig, Bruce S.; Lewis, Nathan S.

2008-03-01

Linear sensor arrays made from small molecule/carbon black composite chemiresistors placed in a low headspace volume chamber, with vapor delivered at low flow rates, allowed for the extraction of chemical information that significantly increased the ability of the sensor arrays to identify vapor mixture components and to quantify their concentrations. Each sensor sorbed vapors from the gas stream to various degrees. Similar to gas chromatography, species having high vapor pressures were separated from species having low vapor pressures. Instead of producing typical sensor responses representative of thermodynamic equilibrium between each sensor and an unchanging vapor phase, sensor responses varied depending on the position of the sensor in the chamber and the time from the beginning of the analyte exposure. This spatiotemporal (ST) array response provided information that was a function of time as well as of the position of the sensor in the chamber. The responses to pure analytes and to multi-component analyte mixtures comprised of hexane, decane, ethyl acetate, chlorobenzene, ethanol, and/or butanol, were recorded along each of the sensor arrays. Use of a non-negative least squares (NNLS) method for analysis of the ST data enabled the correct identification and quantification of the composition of 2-, 3-, 4- and 5-component mixtures from arrays using only 4 chemically different sorbent films and sensor training on pure vapors only. In contrast, when traditional time- and position-independent sensor response information was used, significant errors in mixture identification were observed. The ability to correctly identify and quantify constituent components of vapor mixtures through the use of such ST information significantly expands the capabilities of such broadly cross-reactive arrays of sensors.

Kinetic behavior of Fe(o,o-EDDHA)-humic substance mixtures in several soil components and in calcareous soils.

PubMed

Cerdán, Mar; Alcañiz, Sara; Juárez, Margarita; Jordá, Juana D; Bermúdez, Dolores

2007-10-31

Ferric ethylenediamine- N, N'-bis-(o-hydroxyphenylacetic)acid chelate (Fe(o, o-EDDHA)) is one of the most effective Fe fertilizers in calcareous soils. However, humic substances are occasionally combined with iron chelates in drip irrigation systems in order to lower costs. The reactivity of iron chelate-humic substance mixtures in several soil components and in calcareous soils was investigated through interaction tests, and their behavior was compared to the application of iron chelates and humic substances separately. Two commercial humic substances and two Fe(o, o-EDDHA) chelates (one synthesized in the laboratory and one commercial) were used to prepare iron chelate-humic substance mixtures at 50% (w/w). Various soil components (calcium carbonate, gibbsite, amorphous iron oxide, hematite, tenorite, zincite, amorphous Mn oxide, and peat) and three calcareous soils were shaken for 15 days with the mixtures and with iron chelate and humic substance solutions. The kinetic behavior of Fe(o, o-EDDHA) and Fe non-(o,o-EDDHA) (Fe bonded to (o,p-EDDHA) and other polycondensated ligands) and of the different nutrients solubilized after the interaction assay was determined. The results showed that the mixtures did not significantly reduce the retention of Fe(o, o-EDDHA) and Fe non-(o,o-EDDHA) in the soil components and the calcareous soils compared to the iron chelate solutions, but they did produce changes in the retention rate. Moreover, the competition between humic substances and synthetic chelating agents for complexing metal cations limited the effectiveness of the mixtures to mobilize nutrients from the substrates. The presence of Fe(o, p-EDDHA) and other byproducts in the commercial iron chelate had an important effect on the evolution of Fe(o, o-EDDHA) and the nutrient solubilization process.

Predicting phase behavior of mixtures of reservoir fluids with carbon dioxide

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

Grigg, R.B.; Lingane, P.J.

1983-10-01

The use of an equation of state to predict phase behavior during carbon dioxide flooding is well established. There is consensus that the characterization of the C fraction, the grouping of this fraction into ''pseudo components'', and the selection of interaction parameters are the most important variables. However, the literature is vague as to how to best select the pseudo components, especially when aiming for a few-component representation as for a field scale compositional simulation. Single-contact phase behavior is presented for mixtures of Ford Geraldine (Delaware), Maljamar (Grayburg), West Sussex (Shannon), and Reservoir D reservoir fluids, and of a syntheticmore » oil C/C/C, with carbon dioxide. One can reproduce the phase behavior of these mixtures using 3-5 pseudo components and common interaction parameters. The critical properties of the pseudo components are calculated from detailed oil characterizations. Because the parameters are not further adjusted, this approach reduces the empiricism in fitting phase data and may result in a more accurate representation of the system as the composition of the oil changes during the approach to miscibility.« less

Development of a Rubber-Based Product Using a Mixture Experiment: A Challenging Case Study

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

Kaya, Yahya; Piepel, Gregory F.; Caniyilmaz, Erdal

2013-07-01

Many products used in daily life are made by blending two or more components. The properties of such products typically depend on the relative proportions of the components. Experimental design, modeling, and data analysis methods for mixture experiments provide for efficiently determining the component proportions that will yield a product with desired properties. This article presents a case study of the work performed to develop a new rubber formulation for an o-ring (a circular gasket) with requirements specified on 10 product properties. Each step of the study is discussed, including: 1) identifying the objective of the study and requirements formore » properties of the o-ring, 2) selecting the components to vary and specifying the component constraints, 3) constructing a mixture experiment design, 4) measuring the responses and assessing the data, 5) developing property-composition models, 6) selecting the new product formulation, and 7) confirming the selected formulation in manufacturing. The case study includes some challenging and new aspects, which are discussed in the article.« less

Increased Productivity of a Cover Crop Mixture Is Not Associated with Enhanced Agroecosystem Services

PubMed Central

Smith, Richard G.; Atwood, Lesley W.; Warren, Nicholas D.

2014-01-01

Cover crops provide a variety of important agroecological services within cropping systems. Typically these crops are grown as monocultures or simple graminoid-legume bicultures; however, ecological theory and empirical evidence suggest that agroecosystem services could be enhanced by growing cover crops in species-rich mixtures. We examined cover crop productivity, weed suppression, stability, and carryover effects to a subsequent cash crop in an experiment involving a five-species annual cover crop mixture and the component species grown as monocultures in SE New Hampshire, USA in 2011 and 2012. The mean land equivalent ratio (LER) for the mixture exceeded 1.0 in both years, indicating that the mixture over-yielded relative to the monocultures. Despite the apparent over-yielding in the mixture, we observed no enhancement in weed suppression, biomass stability, or productivity of a subsequent oat (Avena sativa L.) cash crop when compared to the best monoculture component crop. These data are some of the first to include application of the LER to an analysis of a cover crop mixture and contribute to the growing literature on the agroecological effects of cover crop diversity in cropping systems. PMID:24847902

Nonparametric Fine Tuning of Mixtures: Application to Non-Life Insurance Claims Distribution Estimation

NASA Astrophysics Data System (ADS)

Sardet, Laure; Patilea, Valentin

When pricing a specific insurance premium, actuary needs to evaluate the claims cost distribution for the warranty. Traditional actuarial methods use parametric specifications to model claims distribution, like lognormal, Weibull and Pareto laws. Mixtures of such distributions allow to improve the flexibility of the parametric approach and seem to be quite well-adapted to capture the skewness, the long tails as well as the unobserved heterogeneity among the claims. In this paper, instead of looking for a finely tuned mixture with many components, we choose a parsimonious mixture modeling, typically a two or three-component mixture. Next, we use the mixture cumulative distribution function (CDF) to transform data into the unit interval where we apply a beta-kernel smoothing procedure. A bandwidth rule adapted to our methodology is proposed. Finally, the beta-kernel density estimate is back-transformed to recover an estimate of the original claims density. The beta-kernel smoothing provides an automatic fine-tuning of the parsimonious mixture and thus avoids inference in more complex mixture models with many parameters. We investigate the empirical performance of the new method in the estimation of the quantiles with simulated nonnegative data and the quantiles of the individual claims distribution in a non-life insurance application.

Weaker Ligands Can Dominate an Odor Blend due to Syntopic Interactions

PubMed Central

2013-01-01

Most odors in natural environments are mixtures of several compounds. Perceptually, these can blend into a new “perfume,” or some components may dominate as elements of the mixture. In order to understand such mixture interactions, it is necessary to study the events at the olfactory periphery, down to the level of single-odorant receptor cells. Does a strong ligand present at a low concentration outweigh the effect of weak ligands present at high concentrations? We used the fruit fly receptor dOr22a and a banana-like odor mixture as a model system. We show that an intermediate ligand at an intermediate concentration alone elicits the neuron’s blend response, despite the presence of both weaker ligands at higher concentration, and of better ligands at lower concentration in the mixture. Because all of these components, when given alone, elicited significant responses, this reveals specific mixture processing already at the periphery. By measuring complete dose–response curves we show that these mixture effects can be fully explained by a model of syntopic interaction at a single-receptor binding site. Our data have important implications for how odor mixtures are processed in general, and what preprocessing occurs before the information reaches the brain. PMID:23315042

Synthetic progestins medroxyprogesterone acetate and dydrogesterone and their binary mixtures adversely affect reproduction and lead to histological and transcriptional alterations in zebrafish (Danio rerio).

PubMed

Zhao, Yanbin; Castiglioni, Sara; Fent, Karl

2015-04-07

Medroxyprogesterone acetate (MPA) and dydrogesterone (DDG) are synthetic progestins widely used in human and veterinary medicine. Although aquatic organisms are exposed to them through wastewater and animal farm runoff, very little is known about their effects in the environment. Here we provide a comprehensive analysis of the responses of zebrafish (Danio rerio) to MPA, DDG, and their binary mixtures at measured concentrations between 4.5 and 1663 ng/L. DDG and both mixtures impaired reproductive capacities (egg production) of breeding pairs and led to histological alterations of ovaries and testes and increased gonadosomatic index. Transcriptional analysis of up to 28 genes belonging to different pathways demonstrated alterations in steroid hormone receptors, steroidogenesis enzymes, and specifically, the circadian rhythm genes, in different organs of adult zebrafish and eleuthero-embryos. Alterations occurred even at environmentally relevant concentrations of 4.5-4.8 ng/L MPA, DDG and the mixture in eleuthero-embryos and at 43-89 ng/L in adult zebrafish. Additionally, the mixtures displayed additive effects in most but not all parameters in adults and eleuthero-embryos, suggesting concentration addition. Our data suggest that MPA and DDG and their mixtures induce multiple transcriptional responses at environmentally relevant concentrations and adverse effects on reproduction and gonad histology at higher levels.

Separation of organic azeotropic mixtures by pervaporation. Final technical report

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

Baker, R.W.

1991-12-01

Distillation is a commonly used separation technique in the petroleum refining and chemical processing industries. However, there are a number of potential separations involving azetropic and close-boiling organic mixtures that cannot be separated efficiently by distillation. Pervaporation is a membrane-based process that uses selective permeation through membranes to separate liquid mixtures. Because the separation process is not affected by the relative volatility of the mixture components being separated, pervaporation can be used to separate azetropes and close-boiling mixtures. Our results showed that pervaporation membranes can be used to separate azeotropic mixtures efficiently, a result that is not achievable with simplemore » distillation. The membranes were 5--10 times more permeable to one of the components of the mixture, concentrating it in the permeate stream. For example, the membrane was 10 times more permeable to ethanol than methyl ethyl ketone, producing 60% ethanol permeate from an azeotropic mixture of ethanol and methyl ethyl ketone containing 18% ethanol. For the ethyl acetate/water mixture, the membranes showed a very high selectivity to water (> 300) and the permeate was 50--100 times enriched in water relative to the feed. The membranes had permeate fluxes on the order of 0.1--1 kg/m{sup 2}{center_dot}h in the operating range of 55--70{degrees}C. Higher fluxes were obtained by increasing the operating temperature.« less

Separation of organic azeotropic mixtures by pervaporation

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

Baker, R.W.

1991-12-01

Distillation is a commonly used separation technique in the petroleum refining and chemical processing industries. However, there are a number of potential separations involving azetropic and close-boiling organic mixtures that cannot be separated efficiently by distillation. Pervaporation is a membrane-based process that uses selective permeation through membranes to separate liquid mixtures. Because the separation process is not affected by the relative volatility of the mixture components being separated, pervaporation can be used to separate azetropes and close-boiling mixtures. Our results showed that pervaporation membranes can be used to separate azeotropic mixtures efficiently, a result that is not achievable with simplemore » distillation. The membranes were 5--10 times more permeable to one of the components of the mixture, concentrating it in the permeate stream. For example, the membrane was 10 times more permeable to ethanol than methyl ethyl ketone, producing 60% ethanol permeate from an azeotropic mixture of ethanol and methyl ethyl ketone containing 18% ethanol. For the ethyl acetate/water mixture, the membranes showed a very high selectivity to water (> 300) and the permeate was 50--100 times enriched in water relative to the feed. The membranes had permeate fluxes on the order of 0.1--1 kg/m{sup 2}{center dot}h in the operating range of 55--70{degrees}C. Higher fluxes were obtained by increasing the operating temperature.« less

Effect of stirring on the safety of flammable liquid mixtures.

PubMed

Liaw, Horng-Jang; Gerbaud, Vincent; Chen, Chan-Cheng; Shu, Chi-Min

2010-05-15

Flash point is the most important variable employed to characterize fire and explosion hazard of liquids. The models developed for predicting the flash point of partially miscible mixtures in the literature to date are all based on the assumption of liquid-liquid equilibrium. In real-world environments, however, the liquid-liquid equilibrium assumption does not always hold, such as the collection or accumulation of waste solvents without stirring, where complete stirring for a period of time is usually used to ensure the liquid phases being in equilibrium. This study investigated the effect of stirring on the flash-point behavior of binary partially miscible mixtures. Two series of partially miscible binary mixtures were employed to elucidate the effect of stirring. The first series was aqueous-organic mixtures, including water+1-butanol, water+2-butanol, water+isobutanol, water+1-pentanol, and water+octane; the second series was the mixtures of two flammable solvents, which included methanol+decane, methanol+2,2,4-trimethylpentane, and methanol+octane. Results reveal that for binary aqueous-organic solutions the flash-point values of unstirred mixtures were located between those of the completely stirred mixtures and those of the flammable component. Therefore, risk assessment could be done based on the flammable component flash-point value. However, for the assurance of safety, it is suggested to completely stir those mixtures before handling to reduce the risk. Copyright (c) 2010 Elsevier B.V. All rights reserved.

Compounds from silicones alter enzyme activity in curing barnacle glue and model enzymes.

PubMed

Rittschof, Daniel; Orihuela, Beatriz; Harder, Tilmann; Stafslien, Shane; Chisholm, Bret; Dickinson, Gary H

2011-02-17

Attachment strength of fouling organisms on silicone coatings is low. We hypothesized that low attachment strength on silicones is, in part, due to the interaction of surface available components with natural glues. Components could alter curing of glues through bulk changes or specifically through altered enzyme activity. GC-MS analysis of silicone coatings showed surface-available siloxanes when the coatings were gently rubbed with a cotton swab for 15 seconds or given a 30 second rinse with methanol. Mixtures of compounds were found on 2 commercial and 8 model silicone coatings. The hypothesis that silicone components alter glue curing enzymes was tested with curing barnacle glue and with commercial enzymes. In our model, barnacle glue curing involves trypsin-like serine protease(s), which activate enzymes and structural proteins, and a transglutaminase which cross-links glue proteins. Transglutaminase activity was significantly altered upon exposure of curing glue from individual barnacles to silicone eluates. Activity of purified trypsin and, to a greater extent, transglutaminase was significantly altered by relevant concentrations of silicone polymer constituents. Surface-associated silicone compounds can disrupt glue curing and alter enzyme properties. Altered curing of natural glues has potential in fouling management.

Compounds from Silicones Alter Enzyme Activity in Curing Barnacle Glue and Model Enzymes

PubMed Central

Rittschof, Daniel; Orihuela, Beatriz; Harder, Tilmann; Stafslien, Shane; Chisholm, Bret; Dickinson, Gary H.

2011-01-01

Background Attachment strength of fouling organisms on silicone coatings is low. We hypothesized that low attachment strength on silicones is, in part, due to the interaction of surface available components with natural glues. Components could alter curing of glues through bulk changes or specifically through altered enzyme activity. Methodology/Principal Findings GC-MS analysis of silicone coatings showed surface-available siloxanes when the coatings were gently rubbed with a cotton swab for 15 seconds or given a 30 second rinse with methanol. Mixtures of compounds were found on 2 commercial and 8 model silicone coatings. The hypothesis that silicone components alter glue curing enzymes was tested with curing barnacle glue and with commercial enzymes. In our model, barnacle glue curing involves trypsin-like serine protease(s), which activate enzymes and structural proteins, and a transglutaminase which cross-links glue proteins. Transglutaminase activity was significantly altered upon exposure of curing glue from individual barnacles to silicone eluates. Activity of purified trypsin and, to a greater extent, transglutaminase was significantly altered by relevant concentrations of silicone polymer constituents. Conclusions/Significance Surface-associated silicone compounds can disrupt glue curing and alter enzyme properties. Altered curing of natural glues has potential in fouling management. PMID:21379573

Process monitored spectrophotometric titration coupled with chemometrics for simultaneous determination of mixtures of weak acids.

PubMed

Liao, Lifu; Yang, Jing; Yuan, Jintao

2007-05-15

A new spectrophotometric titration method coupled with chemometrics for the simultaneous determination of mixtures of weak acids has been developed. In this method, the titrant is a mixture of sodium hydroxide and an acid-base indicator, and the indicator is used to monitor the titration process. In a process of titration, both the added volume of titrant and the solution acidity at each titration point can be obtained simultaneously from an absorption spectrum by least square algorithm, and then the concentration of each component in the mixture can be obtained from the titration curves by principal component regression. The method only needs the information of absorbance spectra to obtain the analytical results, and is free of volumetric measurements. The analyses are independent of titration end point and do not need the accurate values of dissociation constants of the indicator and the acids. The method has been applied to the simultaneous determination of the mixtures of benzoic acid and salicylic acid, and the mixtures of phenol, o-chlorophenol and p-chlorophenol with satisfactory results.

[Study of Determination of Oil Mixture Components Content Based on Quasi-Monte Carlo Method].

PubMed

Wang, Yu-tian; Xu, Jing; Liu, Xiao-fei; Chen, Meng-han; Wang, Shi-tao

2015-05-01

Gasoline, kerosene, diesel is processed by crude oil with different distillation range. The boiling range of gasoline is 35 ~205 °C. The boiling range of kerosene is 140~250 °C. And the boiling range of diesel is 180~370 °C. At the same time, the carbon chain length of differentmineral oil is different. The carbon chain-length of gasoline is within the scope of C7 to C11. The carbon chain length of kerosene is within the scope of C12 to C15. And the carbon chain length of diesel is within the scope of C15 to C18. The recognition and quantitative measurement of three kinds of mineral oil is based on different fluorescence spectrum formed in their different carbon number distribution characteristics. Mineral oil pollution occurs frequently, so monitoring mineral oil content in the ocean is very important. A new method of components content determination of spectra overlapping mineral oil mixture is proposed, with calculation of characteristic peak power integrationof three-dimensional fluorescence spectrum by using Quasi-Monte Carlo Method, combined with optimal algorithm solving optimum number of characteristic peak and range of integral region, solving nonlinear equations by using BFGS(a rank to two update method named after its inventor surname first letter, Boyden, Fletcher, Goldfarb and Shanno) method. Peak power accumulation of determined points in selected area is sensitive to small changes of fluorescence spectral line, so the measurement of small changes of component content is sensitive. At the same time, compared with the single point measurement, measurement sensitivity is improved by the decrease influence of random error due to the selection of points. Three-dimensional fluorescence spectra and fluorescence contour spectra of single mineral oil and the mixture are measured by taking kerosene, diesel and gasoline as research objects, with a single mineral oil regarded whole, not considered each mineral oil components. Six characteristic peaks are selected for characteristic peak power integration to determine components content of mineral oil mixture of gasoline, kerosene and diesel by optimal algorithm. Compared with single point measurement of peak method and mean method, measurement sensitivity is improved about 50 times. The implementation of high precision measurement of mixture components content of gasoline, kerosene and diesel provides a practical algorithm for components content direct determination of spectra overlapping mixture without chemical separation.

Panic disorder and its subtypes: a comprehensive analysis of panic symptom heterogeneity using epidemiological and treatment seeking samples

PubMed Central

Roberson-Nay, R.; Kendler, K. S.

2014-01-01

Background Panic disorder (PD) is a heterogeneous syndrome that can present with a variety of symptom profiles that potentially reflect distinct etiologic pathways. The present study represents the most comprehensive examination of phenotypic variance in PD with and without agoraphobia for the purpose of identifying clinically relevant and etiologically meaningful subtypes. Method Latent class (LC) and factor mixture analysis were used to examine panic symptom data ascertained from three national epidemiologic surveys [Epidemiological Catchment Area (ECA), National Comorbidity Study (NCS), National Epidemiologic Survey on Alcohol and Related Conditions (NESARC), Wave 1], a twin study [Virginia Adult Twin Study of Psychiatric and Substance Use Disorders (VATSPSUD)] and a clinical trial (Cross-National Collaborative Panic Study [CNCPS]). Results Factor mixture models (versus LC) generally provided better fit to panic symptom data and suggested two panic classes for the ECA, VATSPSUD and CNCPS, with one class typified by prominent respiratory symptoms. The NCS yielded two classes, but suggested both qualitative and quantitative differences. The more contemporary NESARC sample supported a two and three class model, with the three class model suggesting two variants of respiratory panic. The NESARC’s three class model continued to provide the best fit when the model was restricted to a more severe form of PD/panic disorder with agoraphobia. Conclusions Results from epidemiologic and clinical samples suggest two panic subtypes, with one subtype characterized by a respiratory component and a second class typified by general somatic symptoms. Results are discussed in light of their relevance to the etiopathogenesis of PD. PMID:21557895

Use Of Superacids To Digest Chrysotile And Amosite Asbestos In Simple Mixtures Or Matrices Found In Building Materials Compositions

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

Sugama, Toshifumi; Petrakis, Leon; Webster, Ronald P.

A composition for converting asbestos-containing material to environmentally benign components is provided. The composition comprises a flouro acid decomposing agent which can be applied to either amosite-containing thermal insulation or chrysotile-containing fire-proof material or to any asbestos-containing material which includes of chrysotile and amosite asbestos. The fluoro acid decomposing agent includes FP(O)(OH).sub.2, hexafluorophosphoric acid, a mixture of hydrofluoric and phosphoric acid and a mixture of hexafluorophosphoric acid and phosphoric acid. A method for converting asbestos-containing material to environmentally benign components is also provided

Use of super acids to digest chrysotile and amosite asbestos in simple mixtures or matrices found in building materials compositions

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

Sugama, T.; Petrakis, L.; Webster, R.P.

A composition for converting asbestos-containing material to environmentally benign components is provided. The composition comprises a fluoro acid decomposing agent which can be applied to either amosite-containing thermal insulation or chrysotile-containing fire-proof material or to any asbestos-containing material which includes of chrysotile and amosite asbestos. The fluoro acid decomposing agent includes FP{sub 0}(OH){sub 2}, hexafluorophosphoric acid, a mixture of hydrofluoric and phosphoric acid and a mixture of hexafluorophosphoric acid and phosphoric acid. A method for converting asbestos-containing material to environmentally benign components is also provided.

Testing for Additivity in Chemical Mixtures Using a Fixed-Ratio Ray Design and Statistical Equivalence Testing Methods

EPA Science Inventory

Fixed-ratio ray designs have been used for detecting and characterizing interactions of large numbers of chemicals in combination. Single chemical dose-response data are used to predict an “additivity curve” along an environmentally relevant ray. A “mixture curve” is estimated fr...

Optimization of a Three-Component Green Corrosion Inhibitor Mixture for Using in Cooling Water by Experimental Design

NASA Astrophysics Data System (ADS)

Asghari, E.; Ashassi-Sorkhabi, H.; Ahangari, M.; Bagheri, R.

2016-04-01

Factors such as inhibitor concentration, solution hydrodynamics, and temperature influence the performance of corrosion inhibitor mixtures. The simultaneous studying of the impact of different factors is a time- and cost-consuming process. The use of experimental design methods can be useful in minimizing the number of experiments and finding local optimized conditions for factors under the investigation. In the present work, the inhibition performance of a three-component inhibitor mixture against corrosion of St37 steel rotating disk electrode, RDE, was studied. The mixture was composed of citric acid, lanthanum(III) nitrate, and tetrabutylammonium perchlorate. In order to decrease the number of experiments, the L16 Taguchi orthogonal array was used. The "control factors" were the concentration of each component and the rotation rate of RDE and the "response factor" was the inhibition efficiency. The scanning electron microscopy and energy dispersive x-ray spectroscopy techniques verified the formation of islands of adsorbed citrate complexes with lanthanum ions and insoluble lanthanum(III) hydroxide. From the Taguchi analysis results the mixture of 0.50 mM lanthanum(III) nitrate, 0.50 mM citric acid, and 2.0 mM tetrabutylammonium perchlorate under the electrode rotation rate of 1000 rpm was found as optimum conditions.

Accomplishing simple, solubility-based separations of rare earth elements with complexes bearing size-sensitive molecular apertures

PubMed Central

Bogart, Justin A.; Cole, Bren E.; Boreen, Michael A.; Lippincott, Connor A.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.

2016-01-01

Rare earth (RE) metals are critical components of electronic materials and permanent magnets. Recycling of consumer materials is a promising new source of rare REs. To incentivize recycling, there is a clear need for the development of simple methods for targeted separations of mixtures of RE metal salts. Metal complexes of a tripodal hydroxylaminato ligand, TriNOx3–, featured a size-sensitive aperture formed of its three η2-(N,O) ligand arms. Exposure of cations in the aperture induced a self-associative equilibrium comprising RE(TriNOx)THF and [RE(TriNOx)]2 species. Differences in the equilibrium constants Kdimer for early and late metals enabled simple separations through leaching. Separations were performed on RE1/RE2 mixtures, where RE1 = La–Sm and RE2 = Gd–Lu, with emphasis on Eu/Y separations for potential applications in the recycling of phosphor waste from compact fluorescent light bulbs. Using the leaching method, separations factors approaching 2,000 were obtained for early–late RE combinations. Following solvent optimization, >95% pure samples of Eu were obtained with a 67% recovery for the technologically relevant Eu/Y separation. PMID:27956636

Accomplishing simple, solubility-based separations of rare earth elements with complexes bearing size-sensitive molecular apertures.

PubMed

Bogart, Justin A; Cole, Bren E; Boreen, Michael A; Lippincott, Connor A; Manor, Brian C; Carroll, Patrick J; Schelter, Eric J

2016-12-27

Rare earth (RE) metals are critical components of electronic materials and permanent magnets. Recycling of consumer materials is a promising new source of rare REs. To incentivize recycling, there is a clear need for the development of simple methods for targeted separations of mixtures of RE metal salts. Metal complexes of a tripodal hydroxylaminato ligand, TriNOx 3- , featured a size-sensitive aperture formed of its three η 2 -(N,O) ligand arms. Exposure of cations in the aperture induced a self-associative equilibrium comprising RE(TriNOx)THF and [RE(TriNOx)] 2 species. Differences in the equilibrium constants K dimer for early and late metals enabled simple separations through leaching. Separations were performed on RE1/RE2 mixtures, where RE1 = La-Sm and RE2 = Gd-Lu, with emphasis on Eu/Y separations for potential applications in the recycling of phosphor waste from compact fluorescent light bulbs. Using the leaching method, separations factors approaching 2,000 were obtained for early-late RE combinations. Following solvent optimization, >95% pure samples of Eu were obtained with a 67% recovery for the technologically relevant Eu/Y separation.

Interactions of Aqueous Imidazolium-Based Ionic Liquid Mixtures with Solid-Supported Phospholipid Vesicles

PubMed Central

Losada-Pérez, Patricia; Khorshid, Mehran; Renner, Frank Uwe

2016-01-01

Despite the environmentally friendly reputation of ionic liquids (ILs), their safety has been recently questioned given their potential as cytotoxic agents. The fundamental mechanisms underlying the interactions between ILs and cells are less studied and by far not completely understood. Biomimetic films are here important biophysical model systems to elucidate fundamental aspects and mechanisms relevant for a large range of biological interaction ranging from signaling to drug reception or toxicity. Here we use dissipative quartz crystal microbalance QCM-D to examine the effect of aqueous imidazolium-based ionic liquid mixtures on solid-supported biomimetic membranes. Specifically, we assess in real time the effect of the cation chain length and the anion nature on a supported vesicle layer of the model phospholipid DMPC. Results indicate that interactions are mainly driven by the hydrophobic components of the IL, which significantly distort the layer and promote vesicle rupture. Our analyses evidence the gradual decrease of the main phase transition temperature upon increasing IL concentration, reflecting increased disorder by weakening of lipid chain interactions. The degree of rupture is significant for ILs with long hydrophobic cation chains and large hydrophobic anions whose behavior is reminiscent of that of antimicrobial peptides. PMID:27684947

Separation mechanism of nortriptyline and amytriptyline in RPLC

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

Gritti, Fabrice; Guiochon, Georges A

2005-08-01

The single and the competitive equilibrium isotherms of nortriptyline and amytriptyline were acquired by frontal analysis (FA) on the C{sub 18}-bonded discovery column, using a 28/72 (v/v) mixture of acetonitrile and water buffered with phosphate (20 mM, pH 2.70). The adsorption energy distributions (AED) of each compound were calculated from the raw adsorption data. Both the fitting of the adsorption data using multi-linear regression analysis and the AEDs are consistent with a trimodal isotherm model. The single-component isotherm data fit well to the tri-Langmuir isotherm model. The extension to a competitive two-component tri-Langmuir isotherm model based on the best parametersmore » of the single-component isotherms does not account well for the breakthrough curves nor for the overloaded band profiles measured for mixtures of nortriptyline and amytriptyline. However, it was possible to derive adjusted parameters of a competitive tri-Langmuir model based on the fitting of the adsorption data obtained for these mixtures. A very good agreement was then found between the calculated and the experimental overloaded band profiles of all the mixtures injected.« less

A Comprehensive Mixture of Tobacco Smoke Components Retards Orthodontic Tooth Movement via the Inhibition of Osteoclastogenesis in a Rat Model

PubMed Central

Nagaie, Maya; Nishiura, Aki; Honda, Yoshitomo; Fujiwara, Shin-Ichi; Matsumoto, Naoyuki

2014-01-01

Tobacco smoke is a complex mixture of numerous components. Nevertheless, most experiments have examined the effects of individual chemicals in tobacco smoke. The comprehensive effects of components on tooth movement and bone resorption remain unexplored. Here, we have shown that a comprehensive mixture of tobacco smoke components (TSCs) attenuated bone resorption through osteoclastogenesis inhibition, thereby retarding experimental tooth movement in a rat model. An elastic power chain (PC) inserted between the first and second maxillary molars robustly yielded experimental tooth movement within 10 days. TSC administration effectively retarded tooth movement since day 4. Histological evaluation disclosed that tooth movement induced bone resorption at two sites: in the bone marrow and the peripheral bone near the root. TSC administration significantly reduced the number of tartrate-resistant acid phosphatase (TRAP)-positive osteoclastic cells in the bone marrow cavity of the PC-treated dentition. An in vitro study indicated that the inhibitory effects of TSCs on osteoclastogenesis seemed directed more toward preosteoclasts than osteoblasts. These results indicate that the comprehensive mixture of TSCs might be a useful tool for detailed verification of the adverse effects of tobacco smoke, possibly contributing to the development of reliable treatments in various fields associated with bone resorption. PMID:25322153

Application of stored waveform ion modulation 2D-FTICR MS/MS to the analysis of complex mixtures.

PubMed

Ross, Charles W; Simonsick, William J; Aaserud, David J

2002-09-15

Component identification of complex mixtures, whether they are from polymeric formulations or combinatorial synthesis, by conventional MS/MS techniques generally requires component separation by chromatography or mass spectrometry. An automated means of acquiring simultaneous MS/MS data from a complex mixture without prior separation is obtained from stored waveform ion modulation (SWIM) two-dimensional FTICR MS/MS. The technique applies a series of SWIFT excitation waveforms whose frequency domain magnitude spectrum is a sinusoid increasing in frequency from one waveform to the next. The controlled dissociation of the precursor ions produces an associated modulation of the product ion abundances. Fourier transformation of these abundances reveals the encoded modulation frequency from which connectivities of precursor and product ions are observed. The final result is total assignment of product ions for each precursor ion in a mixture from one automated experiment. We demonstrated the applicability of SWIM 2D-FTICR MS/MS to two diverse samples of industrial importance. We characterized structured polyester oligomers and products derived from combinatorial synthesis. Fragmentation pathways identified in standard serial ion isolation MS/MS experiments were observed for trimethylolpropane/methyl hexahydrophthalic anhydride. A 20-component sample derived from combinatorial synthesis was fragmented, and the template ion along with another key fragment ion was identified for each of the 20 components.

Gravel-Sand-Clay Mixture Model for Predictions of Permeability and Velocity of Unconsolidated Sediments

NASA Astrophysics Data System (ADS)

Konishi, C.

2014-12-01

Gravel-sand-clay mixture model is proposed particularly for unconsolidated sediments to predict permeability and velocity from volume fractions of the three components (i.e. gravel, sand, and clay). A well-known sand-clay mixture model or bimodal mixture model treats clay contents as volume fraction of the small particle and the rest of the volume is considered as that of the large particle. This simple approach has been commonly accepted and has validated by many studies before. However, a collection of laboratory measurements of permeability and grain size distribution for unconsolidated samples show an impact of presence of another large particle; i.e. only a few percent of gravel particles increases the permeability of the sample significantly. This observation cannot be explained by the bimodal mixture model and it suggests the necessity of considering the gravel-sand-clay mixture model. In the proposed model, I consider the three volume fractions of each component instead of using only the clay contents. Sand becomes either larger or smaller particles in the three component mixture model, whereas it is always the large particle in the bimodal mixture model. The total porosity of the two cases, one is the case that the sand is smaller particle and the other is the case that the sand is larger particle, can be modeled independently from sand volume fraction by the same fashion in the bimodal model. However, the two cases can co-exist in one sample; thus, the total porosity of the mixed sample is calculated by weighted average of the two cases by the volume fractions of gravel and clay. The effective porosity is distinguished from the total porosity assuming that the porosity associated with clay is zero effective porosity. In addition, effective grain size can be computed from the volume fractions and representative grain sizes for each component. Using the effective porosity and the effective grain size, the permeability is predicted by Kozeny-Carman equation. Furthermore, elastic properties are obtainable by general Hashin-Shtrikman-Walpole bounds. The predicted results by this new mixture model are qualitatively consistent with laboratory measurements and well log obtained for unconsolidated sediments. Acknowledgement: A part of this study was accomplished with a subsidy of River Environment Fund of Japan.

High pressure and temperature optical flow cell for near-infra-red spectroscopic analysis of gas mixtures.

PubMed

Norton, C G; Suedmeyer, J; Oderkerk, B; Fieback, T M

2014-05-01

A new optical flow cell with a new optical arrangement adapted for high pressures and temperatures using glass fibres to connect light source, cell, and spectrometer has been developed, as part of a larger project comprising new methods for in situ analysis of bio and hydrogen gas mixtures in high pressure and temperature applications. The analysis is based on measurements of optical, thermo-physical, and electromagnetic properties in gas mixtures with newly developed high pressure property sensors, which are mounted in a new apparatus which can generate gas mixtures with up to six components with an uncertainty of composition of as little as 0.1 mol. %. Measurements of several pure components of natural gases and biogases to a pressure of 20 MPa were performed on two isotherms, and with binary mixtures of the same pure gases at pressures to 17.5 MPa. Thereby a new method of analyzing the obtained spectra based on the partial density of methane was investigated.

Optimization of glibenclamide tablet composition through the combined use of differential scanning calorimetry and D-optimal mixture experimental design.

PubMed

Mura, P; Furlanetto, S; Cirri, M; Maestrelli, F; Marras, A M; Pinzauti, S

2005-02-07

A systematic analysis of the influence of different proportions of excipients on the stability of a solid dosage form was carried out. In particular, a d-optimal mixture experimental design was applied for the evaluation of glibenclamide compatibility in tablet formulations, consisting of four classic excipients (natrosol as binding agent, stearic acid as lubricant, sorbitol as diluent and cross-linked polyvinylpyrrolidone as disintegrant). The goal was to find the mixture component proportions which correspond to the optimal drug melting parameters, i.e. its maximum stability, using differential scanning calorimetry (DSC) to quickly obtain information about possible interactions among the formulation components. The absolute value of the difference between the melting peak temperature of pure drug endotherm and that in each analysed mixture and the absolute value of the difference between the enthalpy of the pure glibenclamide melting peak and that of its melting peak in the different analyzed mixtures, were chosen as indexes of the drug-excipient interaction degree.

A corrected formulation for marginal inference derived from two-part mixed models for longitudinal semi-continuous data

PubMed Central

Su, Li; Farewell, Vernon T

2013-01-01

For semi-continuous data which are a mixture of true zeros and continuously distributed positive values, the use of two-part mixed models provides a convenient modelling framework. However, deriving population-averaged (marginal) effects from such models is not always straightforward. Su et al. presented a model that provided convenient estimation of marginal effects for the logistic component of the two-part model but the specification of marginal effects for the continuous part of the model presented in that paper was based on an incorrect formulation. We present a corrected formulation and additionally explore the use of the two-part model for inferences on the overall marginal mean, which may be of more practical relevance in our application and more generally. PMID:24201470

TiO2-catalyzed synthesis of sugars from formaldehyde in extraterrestrial impacts on the early Earth.

PubMed

Civiš, Svatopluk; Szabla, Rafał; Szyja, Bartłomiej M; Smykowski, Daniel; Ivanek, Ondřej; Knížek, Antonín; Kubelík, Petr; Šponer, Jiří; Ferus, Martin; Šponer, Judit E

2016-03-16

Recent synthetic efforts aimed at reconstructing the beginning of life on our planet point at the plausibility of scenarios fueled by extraterrestrial energy sources. In the current work we show that beyond nucleobases the sugar components of the first informational polymers can be synthesized in this way. We demonstrate that a laser-induced high-energy chemistry combined with TiO2 catalysis readily produces a mixture of pentoses, among them ribose, arabinose and xylose. This chemistry might be highly relevant to the Late Heavy Bombardment period of Earth's history about 4-3.85 billion years ago. In addition, we present an in-depth theoretical analysis of the most challenging step of the reaction pathway, i.e., the TiO2-catalyzed dimerization of formaldehyde leading to glycolaldehyde.

Phytotoxicity of atrazine, isoproturon, and diuron to submersed macrophytes in outdoor mesocosms.

PubMed

Knauert, Stefanie; Singer, Heinz; Hollender, Juliane; Knauer, Katja

2010-01-01

The submersed macrophytes Elodea canadensis, Myriophyllum spicatum and Potamogeton lucens were constantly exposed over a five-week period to environmentally relevant concentrations of atrazine, isoproturon, diuron, and their mixture in outdoor mesocosms. Effects were evaluated investigating photosynthetic efficiency (PE) of the three macrophytes and growth of M. spicatum and E. canadensis. Adverse effects on PE were observed on days 2 and 5 after application. M. spicatum was found to be the more sensitive macrophyte. E. canadensis and P. lucens were less sensitive to atrazine, diuron and the mixture and insensitive to isoproturon. PE of M. spicatum was similarly affected by the single herbicides and the mixture demonstrating concentration addition. Growth of E. canadensis and M. spicatum was not reduced indicating that herbicide exposure did not impair plant development. Although PE measurements turned out to be a sensitive method to monitor PSII herbicides, plant growth remains the more relevant ecological endpoint in risk assessment.

Statistical mechanics of binary mixture adsorption in metal-organic frameworks in the osmotic ensemble.

PubMed

Dunne, Lawrence J; Manos, George

2018-03-13

Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO 2 and CH 4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO 2 and CH 4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Statistical mechanics of binary mixture adsorption in metal-organic frameworks in the osmotic ensemble

NASA Astrophysics Data System (ADS)

Dunne, Lawrence J.; Manos, George

2018-03-01

Although crucial for designing separation processes little is known experimentally about multi-component adsorption isotherms in comparison with pure single components. Very few binary mixture adsorption isotherms are to be found in the literature and information about isotherms over a wide range of gas-phase composition and mechanical pressures and temperature is lacking. Here, we present a quasi-one-dimensional statistical mechanical model of binary mixture adsorption in metal-organic frameworks (MOFs) treated exactly by a transfer matrix method in the osmotic ensemble. The experimental parameter space may be very complex and investigations into multi-component mixture adsorption may be guided by theoretical insights. The approach successfully models breathing structural transitions induced by adsorption giving a good account of the shape of adsorption isotherms of CO2 and CH4 adsorption in MIL-53(Al). Binary mixture isotherms and co-adsorption-phase diagrams are also calculated and found to give a good description of the experimental trends in these properties and because of the wide model parameter range which reproduces this behaviour suggests that this is generic to MOFs. Finally, a study is made of the influence of mechanical pressure on the shape of CO2 and CH4 adsorption isotherms in MIL-53(Al). Quite modest mechanical pressures can induce significant changes to isotherm shapes in MOFs with implications for binary mixture separation processes. This article is part of the theme issue `Modern theoretical chemistry'.

Thermal Reactions Between Sulfur Dioxide and H202 and Their Relevance to the Jovian Icy Satellites and Other Small Bodies

NASA Technical Reports Server (NTRS)

Loefler, Mark J.; Hudson, Reggie L.

2011-01-01

Laboratory experiments have demonstrated that magnetospheric radiation in the Jovian system drives reaction chemistry in ices at temperatures relevant to Europa and other icy satellites. Here we present new results on thermally-induced reactions occurring between 50 and 130 K in solid H2O + H2O2 + SO2 samples. In our studies, we find that warming our three component mixtures induces a thermal reaction that produces SO4(2-), and this reaction appears to consume equal amounts of H2O2 and SO2. We suspect that the results may explain some of the observations related to the presence and distribution H2O2 across Europa's surface as well as the lack of H2O2 on Ganymede and Callisto. If other molecules prove to be reactive with H2O2 at these or at even lower temperatures, then it may also explain why H2O2 has been absent from surfaces of many of the small icy bodies that are known to be exposed to ionizing radiation.

Integrated presentation of ecological risk from multiple stressors

NASA Astrophysics Data System (ADS)

Goussen, Benoit; Price, Oliver R.; Rendal, Cecilie; Ashauer, Roman

2016-10-01

Current environmental risk assessments (ERA) do not account explicitly for ecological factors (e.g. species composition, temperature or food availability) and multiple stressors. Assessing mixtures of chemical and ecological stressors is needed as well as accounting for variability in environmental conditions and uncertainty of data and models. Here we propose a novel probabilistic ERA framework to overcome these limitations, which focusses on visualising assessment outcomes by construct-ing and interpreting prevalence plots as a quantitative prediction of risk. Key components include environmental scenarios that integrate exposure and ecology, and ecological modelling of relevant endpoints to assess the effect of a combination of stressors. Our illustrative results demonstrate the importance of regional differences in environmental conditions and the confounding interactions of stressors. Using this framework and prevalence plots provides a risk-based approach that combines risk assessment and risk management in a meaningful way and presents a truly mechanistic alternative to the threshold approach. Even whilst research continues to improve the underlying models and data, regulators and decision makers can already use the framework and prevalence plots. The integration of multiple stressors, environmental conditions and variability makes ERA more relevant and realistic.

Integrated presentation of ecological risk from multiple stressors.

PubMed

Goussen, Benoit; Price, Oliver R; Rendal, Cecilie; Ashauer, Roman

2016-10-26

Current environmental risk assessments (ERA) do not account explicitly for ecological factors (e.g. species composition, temperature or food availability) and multiple stressors. Assessing mixtures of chemical and ecological stressors is needed as well as accounting for variability in environmental conditions and uncertainty of data and models. Here we propose a novel probabilistic ERA framework to overcome these limitations, which focusses on visualising assessment outcomes by construct-ing and interpreting prevalence plots as a quantitative prediction of risk. Key components include environmental scenarios that integrate exposure and ecology, and ecological modelling of relevant endpoints to assess the effect of a combination of stressors. Our illustrative results demonstrate the importance of regional differences in environmental conditions and the confounding interactions of stressors. Using this framework and prevalence plots provides a risk-based approach that combines risk assessment and risk management in a meaningful way and presents a truly mechanistic alternative to the threshold approach. Even whilst research continues to improve the underlying models and data, regulators and decision makers can already use the framework and prevalence plots. The integration of multiple stressors, environmental conditions and variability makes ERA more relevant and realistic.

Predicting the tensile strength of compacted multi-component mixtures of pharmaceutical powders.

PubMed

Wu, Chuan-Yu; Best, Serena M; Bentham, A Craig; Hancock, Bruno C; Bonfield, William

2006-08-01

Pharmaceutical tablets are generally produced by compacting a mixture of several ingredients, including active drugs and excipients. It is of practical importance if the properties of such tablets can be predicted on the basis of the ones for constituent components. The purpose of this work is to develop a theoretical model which can predict the tensile strength of compacted multi-component pharmaceutical mixtures. The model was derived on the basis of the Ryshkewitch-Duckworth equation that was originally proposed for porous materials. The required input parameters for the model are the relative density or solid fraction (ratio of the volume of solid materials to the total volume of the tablets) of the multi-component tablets and parameters associated with the constituent single-component powders, which are readily accessible. The tensile strength of tablets made of various powder blends at different relative density was also measured using diametrical compression. It has been shown that the tensile strength of the multi-component powder compacts is primarily a function of the solid fraction. Excellent agreement between prediction and experimental data for tablets of binary, ternary and four-component blends of some widely used pharmaceutical excipients was obtained. It has been demonstrated that the proposed model can well predict the tensile strength of multi-component pharmaceutical tablets. Thus, the model will be a useful design tool for formulation engineers in the pharmaceutical industry.

Estimating the number of pure chemical components in a mixture by X-ray absorption spectroscopy.

PubMed

Manceau, Alain; Marcus, Matthew; Lenoir, Thomas

2014-09-01

Principal component analysis (PCA) is a multivariate data analysis approach commonly used in X-ray absorption spectroscopy to estimate the number of pure compounds in multicomponent mixtures. This approach seeks to describe a large number of multicomponent spectra as weighted sums of a smaller number of component spectra. These component spectra are in turn considered to be linear combinations of the spectra from the actual species present in the system from which the experimental spectra were taken. The dimension of the experimental dataset is given by the number of meaningful abstract components, as estimated by the cascade or variance of the eigenvalues (EVs), the factor indicator function (IND), or the F-test on reduced EVs. It is shown on synthetic and real spectral mixtures that the performance of the IND and F-test critically depends on the amount of noise in the data, and may result in considerable underestimation or overestimation of the number of components even for a signal-to-noise (s/n) ratio of the order of 80 (σ = 20) in a XANES dataset. For a given s/n ratio, the accuracy of the component recovery from a random mixture depends on the size of the dataset and number of components, which is not known in advance, and deteriorates for larger datasets because the analysis picks up more noise components. The scree plot of the EVs for the components yields one or two values close to the significant number of components, but the result can be ambiguous and its uncertainty is unknown. A new estimator, NSS-stat, which includes the experimental error to XANES data analysis, is introduced and tested. It is shown that NSS-stat produces superior results compared with the three traditional forms of PCA-based component-number estimation. A graphical user-friendly interface for the calculation of EVs, IND, F-test and NSS-stat from a XANES dataset has been developed under LabVIEW for Windows and is supplied in the supporting information. Its possible application to EXAFS data is discussed, and several XANES and EXAFS datasets are also included for download.

Semi-automatic feedback using concurrence between mixture vectors for general databases

NASA Astrophysics Data System (ADS)

Larabi, Mohamed-Chaker; Richard, Noel; Colot, Olivier; Fernandez-Maloigne, Christine

2001-12-01

This paper describes how a query system can exploit the basic knowledge by employing semi-automatic relevance feedback to refine queries and runtimes. For general databases, it is often useless to call complex attributes, because we have not sufficient information about images in the database. Moreover, these images can be topologically very different from one to each other and an attribute that is powerful for a database category may be very powerless for the other categories. The idea is to use very simple features, such as color histogram, correlograms, Color Coherence Vectors (CCV), to fill out the signature vector. Then, a number of mixture vectors is prepared depending on the number of very distinctive categories in the database. Knowing that a mixture vector is a vector containing the weight of each attribute that will be used to compute a similarity distance. We post a query in the database using successively all the mixture vectors defined previously. We retain then the N first images for each vector in order to make a mapping using the following information: Is image I present in several mixture vectors results? What is its rank in the results? These informations allow us to switch the system on an unsupervised relevance feedback or user's feedback (supervised feedback).

Bayesian mixture analysis for metagenomic community profiling.

PubMed

Morfopoulou, Sofia; Plagnol, Vincent

2015-09-15

Deep sequencing of clinical samples is now an established tool for the detection of infectious pathogens, with direct medical applications. The large amount of data generated produces an opportunity to detect species even at very low levels, provided that computational tools can effectively profile the relevant metagenomic communities. Data interpretation is complicated by the fact that short sequencing reads can match multiple organisms and by the lack of completeness of existing databases, in particular for viral pathogens. Here we present metaMix, a Bayesian mixture model framework for resolving complex metagenomic mixtures. We show that the use of parallel Monte Carlo Markov chains for the exploration of the species space enables the identification of the set of species most likely to contribute to the mixture. We demonstrate the greater accuracy of metaMix compared with relevant methods, particularly for profiling complex communities consisting of several related species. We designed metaMix specifically for the analysis of deep transcriptome sequencing datasets, with a focus on viral pathogen detection; however, the principles are generally applicable to all types of metagenomic mixtures. metaMix is implemented as a user friendly R package, freely available on CRAN: http://cran.r-project.org/web/packages/metaMix sofia.morfopoulou.10@ucl.ac.uk Supplementary data are available at Bionformatics online. © The Author 2015. Published by Oxford University Press.

Accounting for non-independent detection when estimating abundance of organisms with a Bayesian approach

USGS Publications Warehouse

Martin, Julien; Royle, J. Andrew; MacKenzie, Darryl I.; Edwards, Holly H.; Kery, Marc; Gardner, Beth

2011-01-01

Summary 1. Binomial mixture models use repeated count data to estimate abundance. They are becoming increasingly popular because they provide a simple and cost-effective way to account for imperfect detection. However, these models assume that individuals are detected independently of each other. This assumption may often be violated in the field. For instance, manatees (Trichechus manatus latirostris) may surface in turbid water (i.e. become available for detection during aerial surveys) in a correlated manner (i.e. in groups). However, correlated behaviour, affecting the non-independence of individual detections, may also be relevant in other systems (e.g. correlated patterns of singing in birds and amphibians). 2. We extend binomial mixture models to account for correlated behaviour and therefore to account for non-independent detection of individuals. We simulated correlated behaviour using beta-binomial random variables. Our approach can be used to simultaneously estimate abundance, detection probability and a correlation parameter. 3. Fitting binomial mixture models to data that followed a beta-binomial distribution resulted in an overestimation of abundance even for moderate levels of correlation. In contrast, the beta-binomial mixture model performed considerably better in our simulation scenarios. We also present a goodness-of-fit procedure to evaluate the fit of beta-binomial mixture models. 4. We illustrate our approach by fitting both binomial and beta-binomial mixture models to aerial survey data of manatees in Florida. We found that the binomial mixture model did not fit the data, whereas there was no evidence of lack of fit for the beta-binomial mixture model. This example helps illustrate the importance of using simulations and assessing goodness-of-fit when analysing ecological data with N-mixture models. Indeed, both the simulations and the goodness-of-fit procedure highlighted the limitations of the standard binomial mixture model for aerial manatee surveys. 5. Overestimation of abundance by binomial mixture models owing to non-independent detections is problematic for ecological studies, but also for conservation. For example, in the case of endangered species, it could lead to inappropriate management decisions, such as downlisting. These issues will be increasingly relevant as more ecologists apply flexible N-mixture models to ecological data.

Exposure to an environmentally relevant mixture of brominated flame retardants affects fetal development in Sprague-Dawley rats.

PubMed

Berger, Robert G; Lefèvre, Pavine L C; Ernest, Sheila R; Wade, Michael G; Ma, Yi-Qian; Rawn, Dorothea F K; Gaertner, Dean W; Robaire, Bernard; Hales, Barbara F

2014-06-05

Brominated flame retardants are incorporated into a wide variety of consumer products and are known to enter into the surrounding environment, leading to human exposure. There is accumulating evidence that these compounds have adverse effects on reproduction and development in humans and animal models. Animal studies have generally characterized the outcome of exposure to a single technical mixture or congener. Here, we determined the impact of exposure of rats prior to mating and during gestation to a mixture representative of congener levels found in North American household dust. Adult female Sprague-Dawley rats were fed a diet containing 0, 0.75, 250 or 750mg/kg of a mixture of flame retardants (polybrominated diphenyl ethers, hexabromocyclododecane) from two weeks prior to mating to gestation day 20. This formulation delivered nominal doses of 0, 0.06, 20 and 60mg/kg body weight/day. The lowest dose approximates high human exposures based on house dust levels and the dust ingestion rates of toddlers. Litter size and resorption sites were counted and fetal development evaluated. No effects on maternal health, litter size, fetal viability, weights, crown rump lengths or sex ratios were detected. The proportion of litters with fetuses with anomalies of the digits (soft tissue syndactyly or malposition of the distal phalanges) was increased significantly in the low (0.06mg/kg/day) dose group. Skeletal analysis revealed a decreased ossification of the sixth sternebra at all exposure levels. Thus, exposure to an environmentally relevant mixture of brominated flame retardants results in developmental abnormalities in the absence of apparent maternal toxicity. The relevance of these findings for predicting human risk is yet to be determined. Copyright © 2014. Published by Elsevier Ireland Ltd.

Gestational and Lactational Exposure to an Environmentally-Relevant Mixture of Brominated Flame Retardants: Effects on Neurodevelopment and Metabolism.

PubMed

Tung, Emily W Y; Kawata, Alice; Rigden, Marc; Bowers, Wayne J; Caldwell, Don; Holloway, Alison C; Robaire, Bernard; Hales, Barbara F; Wade, Michael G

2017-04-17

Developmental exposure to brominated flame retardants (BFRs), including polybrominated diphenyl ethers (PBDEs) and hexabromocyclododecane (HBCDD), has been associated with impaired neurodevelopment and some symptoms of metabolic syndrome. However, there are inconsistencies in studies reporting neurodevelopmental effects with studies of pure substances more likely to report effects than studies of technical products. In addition, the influence of early BFR exposures on later development of metabolic disease-like symptoms has not been investigated. This study examined the effects of perinatal exposure to an environmentally relevant mixture of BFRs based on relative levels observed in house dust, on several markers of neurodevelopment and metabolism in offspring. Sprague-Dawley female rats were fed a diet estimated to deliver daily doses of 0, 0.06, 20, or 60 mg/kg of a mixture of PBDEs and HBCDD from before mating to weaning. Offspring were weaned to control diet and subjected to neurobehavioral and metabolic assessments. Exposure to BFRs decreased vertical movement in at postnatal day (PND) 32 and increased time to emerge to a lighted area on PND 105 in offspring of both sexes. Although early life exposure to the BFR mixture did not impact measures of glucose or insulin action, male offspring had significantly decreased fat pad weights at PND 46. Total cholesterol was increased in male and female offspring exposed to the highest dose at PND 21. These results suggest that gestational and lactational exposure to an environmentally relevant BFR mixture may induce changes in neurodevelopment and lipid metabolism in offspring. Birth Defects Research 109:497-512, 2017.© 2017 The Authors Birth Defects Research Published by Wiley Periodicals, Inc. © 2017 The Authors Birth Defects Research Published by Wiley Periodicals, Inc.

Gestational and Lactational Exposure to an Environmentally‐Relevant Mixture of Brominated Flame Retardants: Effects on Neurodevelopment and Metabolism

PubMed Central

Tung, Emily W. Y.; Kawata, Alice; Rigden, Marc; Bowers, Wayne J.; Caldwell, Don; Holloway, Alison C.; Robaire, Bernard; Hales, Barbara F.

2017-01-01

Background Developmental exposure to brominated flame retardants (BFRs), including polybrominated diphenyl ethers (PBDEs) and hexabromocyclododecane (HBCDD), has been associated with impaired neurodevelopment and some symptoms of metabolic syndrome. However, there are inconsistencies in studies reporting neurodevelopmental effects with studies of pure substances more likely to report effects than studies of technical products. In addition, the influence of early BFR exposures on later development of metabolic disease‐like symptoms has not been investigated. This study examined the effects of perinatal exposure to an environmentally relevant mixture of BFRs based on relative levels observed in house dust, on several markers of neurodevelopment and metabolism in offspring. Methods Sprague–Dawley female rats were fed a diet estimated to deliver daily doses of 0, 0.06, 20, or 60 mg/kg of a mixture of PBDEs and HBCDD from before mating to weaning. Offspring were weaned to control diet and subjected to neurobehavioral and metabolic assessments. Results Exposure to BFRs decreased vertical movement in at postnatal day (PND) 32 and increased time to emerge to a lighted area on PND 105 in offspring of both sexes. Although early life exposure to the BFR mixture did not impact measures of glucose or insulin action, male offspring had significantly decreased fat pad weights at PND 46. Total cholesterol was increased in male and female offspring exposed to the highest dose at PND 21. Conclusions These results suggest that gestational and lactational exposure to an environmentally relevant BFR mixture may induce changes in neurodevelopment and lipid metabolism in offspring. Birth Defects Research 109:497–512, 2017.© 2017 The Authors Birth Defects Research Published by Wiley Periodicals, Inc. PMID:28398660

Reproductive Alterations in Chronically Exposed Female Mice to Environmentally Relevant Doses of a Mixture of Phthalates and Alkylphenols.

PubMed

Patiño-García, Daniel; Cruz-Fernandes, Leonor; Buñay, Julio; Palomino, Jaime; Moreno, Ricardo D

2018-02-01

Endocrine-disrupting chemicals (EDCs) are exogenous compounds that modify hormone biosynthesis, causing adverse effects to human health. Among them, phthalates and alkylphenols are important due to their wide use in plastics, detergents, personal care products, cosmetics, and food packaging. However, their conjoint effects over reproductive female health have not been addressed. The aim of this work was to test the effect of chronically exposed female mice to a mixture of three phthalates [bis (2-ethylhexyl), dibutyl, and benzyl butyl] and two alkylphenols (4-nonylphenol and 4-tert-octylphenol) from conception to adulthood at environmentally relevant doses. These EDCs were administered in two doses: one below the minimal risk dose to cause adverse effects on human development and reproduction [1 mg/kg body weight (BW)/d of the total mixture] and the other one based on the reference value close to occupational exposure in humans (10 mg/kg BW/d of the total mixture). Our results show that both doses had similar effects regarding the uterus and ovary relative weight, estrous cyclicity, serum levels of progesterone and 17β-estradiol, and expression of key elements in the steroidogenesis pathway (acute steroidogenic regulatory protein and CYP19A1). However, only the 1-mg/kg BW/d dose delayed the onset of puberty and the transition from preantral to antral follicles, whereas the 10-mg/kg BW/d dose decreased the number of antral follicles and gonadotropin receptor expression. In addition, we observed changes in several fertility parameters in exposed females and in their progeny (F2 generation). In conclusion, our results indicate that chronic exposure to a complex EDC mixture, at environmentally relevant doses, modifies reproductive parameters in female mice. Copyright © 2018 Endocrine Society.

Near azeotropic mixture substitute for dichlorodifluoromethane

NASA Technical Reports Server (NTRS)

Jones, Jack A. (Inventor)

1998-01-01

A refrigerant and a process of formulating thereof that consists of a mixture of a first mole fraction of CH.sub.2 FCF.sub.3 and a second mole fraction of a component selected from the group consisting of a mixture of CHClFCF.sub.3 and CH.sub.3 CClF.sub.2 ; a mixture of CHF.sub.2 CH.sub.3 and CH.sub.3 CClF.sub.2 ; and a mixture of CHClFCF.sub.3, CH.sub.3 CClF.sub.2 and CHF.sub.2 CH.sub.3.

Exposures of zebrafish through diet to three environmentally relevant mixtures of PAHs produce behavioral disruptions in unexposed F1 and F2 descendant.

PubMed

Vignet, Caroline; Joassard, Lucette; Lyphout, Laura; Guionnet, Tiphaine; Goubeau, Manon; Le Menach, Karyn; Brion, François; Kah, Olivier; Chung, Bon-Chu; Budzinski, Hélène; Bégout, Marie-Laure; Cousin, Xavier

2015-11-01

The release of polycyclic aromatic hydrocarbons (PAHs) into the environment has increased very substantially over the last decades. PAHs are hydrophobic molecules which can accumulate in high concentrations in sediments acting then as major secondary sources. Fish contamination can occur through contact or residence nearby sediments or though dietary exposure. In this study, we analyzed certain physiological traits in unexposed fish (F1) issued from parents (F0) exposed through diet to three PAH mixtures at similar and environmentally relevant concentrations but differing in their compositions. For each mixture, no morphological differences were observed between concentrations. An increase in locomotor activity was observed in larvae issued from fish exposed to the highest concentration of a pyrolytic (PY) mixture. On the contrary, a decrease in locomotor activity was observed in larvae issued from heavy oil mixture (HO). In the case of the third mixture, light oil (LO), a reduction of the diurnal activity was observed during the setup of larval activity. Behavioral disruptions persisted in F1-PY juveniles and in their offspring (F2). Endocrine disruption was analyzed using cyp19a1b:GFP transgenic line and revealed disruptions in PY and LO offspring. Since no PAH metabolites were dosed in larvae, these findings suggest possible underlying mechanisms such as altered parental signaling molecule and/or hormone transferred in the gametes, eventually leading to early imprinting. Taken together, these results indicate that physiological disruptions are observed in offspring of fish exposed to PAH mixtures through diet.

Toward a conceptual approach for assessing risks from chemical mixtures and other stressors to coastal ecosystem services.

PubMed

Syberg, Kristian; Backhaus, Thomas; Banta, Gary; Bruce, Peter; Gustavsson, Mikael; Munns, Wayne R; Rämö, Robert; Selck, Henriette; Gunnarsson, Jonas S

2017-03-01

Growth of human populations and increased human activity, particularly in coastal areas, increase pressure on coastal ecosystems and the ecosystem services (ES) they provide. As a means toward being able to assess the impact of multiple stressors on ES, in the present study we propose an 8-step conceptual approach for assessing effects of chemical mixtures and other stressors on ES in coastal areas: step A, identify the relevant problems and policy aims; step B, identify temporal and spatial boundaries; step C, identify relevant ES; step D, identify relevant stressors (e.g., chemicals); step E, translate impacts into ES units; step F, assess cumulative risk in ES units; step G, rank stressors based on their contribution to adverse effects on ES; and step H, implement regulation and management as appropriate and necessary. Two illustrative case studies (Swedish coastal waters and a coastal lagoon in Costa Rica) are provided; one focuses on chemicals that affect human food supply and the other addresses pesticide runoff and trade-offs among ES. The 2 cases are used to highlight challenges of such risk assessments, including use of standardized versus ES-relevant test species, data completeness, and trade-offs among ES. Lessons learned from the 2 case studies are discussed in relation to environmental risk assessment and management of chemical mixtures. Integr Environ Assess Manag 2017;13:376-386. © 2016 SETAC. © 2016 SETAC.

Bioactive compounds or metabolites from black raspberries modulate T lymphocyte proliferation, myeloid cell differentiation and Jak/STAT signaling

PubMed Central

Mace, Thomas A.; King, Samantha A.; Ameen, Zeenath; Elnaggar, Omar; Young, Gregory; Riedl, Kenneth M.; Schwartz, Steven J.; Clinton, Steven K.; Knobloch, Thomas J.; Weghorst, Christopher M.; Lesinski, Gregory B.

2014-01-01

Bioactive phyotochemicals from natural products, such as black raspberries (BRB; Rubus occidentalis) have direct anti-cancer properties on malignant cells in culture and in xenograft models. BRB components inhibit cancer progression in more complex rodent carcinogenesis models. Although mechanistic targets for BRB phytochemicals in cancer cells are beginning to emerge, the potential role in modulating host immune processes impacting cancer have not been systematically examined. We hypothesized that BRB contain compounds capable of eliciting potent immunomodulatory properties that impact cellular mediators relevant to chronic inflammation and tumor progression. We studied both an ethanol extract from black raspberries (BRB-E) containing a diverse mixture of phytochemicals and two abundant phytochemical metabolites of BRB produced upon ingestion (Cyanidin-3-Rutinoside, C3R; Quercitin-3-Rutinoside, Q3R). BRB-E inhibited proliferation and viability of CD3/CD28 activated human CD4+ and CD8+ T lymphocytes. BRB-E also limited in vitro expansion of myeloid-derived suppressor cells (MDSC) and their suppressive capacity. Pre-treatment of immune cells with BRB-E attenuated IL-6-mediated phosphorylation of signal transducer and activator of transcription-3 (STAT3) and IL-2 induced STAT5 phosphorylation. In contrast, pre-treatment of immune cells with the C3R and Q3R metabolites inhibited MDSC expansion, IL-6-mediated STAT3 signaling, but not IL-2 induced STAT5 phosphorylation and were less potent inhibitors of T cell viability. Together these data indicate that BRB extracts and their physiologically-relevant metabolites contain phytochemicals that affect immune processes relevant to carcinogenesis and immunotherapy. Furthermore, specific BRB components and their metabolites may be a source of lead compounds for drug development that exhibit targeted immunological outcomes or inhibition of specific STAT-regulated signaling pathways. PMID:24893859

Acyl chain conformational ordering of individual components in liquid-crystalline bilayers of mixtures of phosphatidylcholines and phosphatidic acids. A comparative FTIR and 2H NMR study

NASA Astrophysics Data System (ADS)

Ziegler, Wolfgang; Blume, Alfred

1995-09-01

The conformational ordering of the acyl chains of all possible binary 1:1 mixtures containing the phospholipids DMPC, DMPA, DPPC, and DPPA was investigated using FTIR and 2H NMR spectroscopy. One of the components was always labelled with perdeuterated chains to be able to observe the individual behaviour of the two components. From the temperature dependence of the frequencies of the symmetric and antisymmetric CH 2- and CD 2-stretching vibrations the transition temperatures were determined. The integral intensities of the conformation sensitive CH 2-wagging bands at ca. 1368 cm -1(gtg' and gtg sequences), 1356 cm -1 (double gauche), and 1342 cm -1 (end gauche) can be converted to numbers of gauche conformers per acyl chain using calibration factors published by Senak et al. J. Phys. Chem. 95 (1991) 2565. The 2H NMR quadrupolar splittings of the CD 2-segments of the perdeuterated lipid components are affected not only by trans-gauche isomerizations but also by long axis rotations and restricted wobbling motions of the acyl chains. The values of the average gauche probability overlinep3 from FTIR spectroscopy and the average order parameters overlineSCD, the order parameter of the terminal methyl groups SCDCD 3 and the average order parameter for the plateau region overlineSCDPlat of components in the mixtures are compared to those of the pure lipids evaluated in a previous publication Tuchtenhagen et al. Eur. Biophys. J. 23 (1994) 323. The conformational behaviour of lipids in mixtures is mainly influenced by head groups interactions, PAs always being more ordered than the corresponding PCs. Depending on absolute chain length and on chain length differences between the two components different conformational behaviour is observed for the two components in the mixtures, indicating non-ideal mixing and formation of micro-domains in the liquid-crystalline phase. Increases in order at the chain ends with a concomitant decrease in probabilities for end gauche conformations give hints to chain interdigitation in the liquid-crystalline phase.

Cumulative Effects of In Utero Administration of Mixtures of Reproductive Toxicants that Disrupt Common Target Tissues via Diverse Mechanisms of Toxicity

PubMed Central

Rider, Cynthia V.; Furr, Johnathan R.; Wilson, Vickie S.; Gray, L. Earl

2010-01-01

Although risk assessments are typically conducted on a chemical-by-chemical basis, the 1996 Food Quality Protection Act required the US Environmental Protection Agency to consider cumulative risk of chemicals that act via a common mechanism of toxicity. To this end, we are conducting studies with mixtures of chemicals to elucidate mechanisms of joint action at the systemic level with the end goal of providing a framework for assessing the cumulative effects of reproductive toxicants. Previous mixture studies conducted with antiandrogenic chemicals are reviewed briefly and two new studies are described in detail. In all binary mixture studies, rats were dosed during pregnancy with chemicals, singly or in pairs at dosage levels equivalent to approximately one half of the ED50 for hypospadias or epididymal agenesis. The binary mixtures included: androgen receptor (AR) antagonists (vinclozolin plus procymidone), phthalate esters (DBP plus BBP and DEHP plus DBP), a phthalate ester plus an AR antagonist (DBP plus procymidone), a mixed mechanism androgen signaling disruptor (linuron) plus BBP, and two chemicals which disrupt epididymal differentiation through entirely different toxicity pathways: DBP (AR pathway) plus 2,3,7,8 TCDD (AhR pathway). We also conducted multi-component mixture studies combining several “antiandrogens” together. In the first study, seven chemicals (four pesticides and three phthalates) that elicit antiandrogenic effects at two different sites in the androgen signaling pathway (i.e. AR antagonist or inhibition of androgen synthesis) were combined. In the second study, three additional phthalates were added to make a ten chemical mixture. In both the binary mixture studies and the multi-component mixture studies, chemicals that targeted male reproductive tract development displayed cumulative effects that exceeded predictions based upon a response addition model and most often were in accordance with predictions based upon dose addition models. In summary, our results indicate that compounds that act by disparate mechanisms of toxicity to disrupt the dynamic interactions among the interconnected signaling pathways in differentiating tissues produce cumulative dose-additive effects, regardless of the mechanism or mode of action of the individual mixture component. PMID:20487044

A mixture toxicity approach to predict the toxicity of Ag decorated ZnO nanomaterials.

PubMed

Azevedo, S L; Holz, T; Rodrigues, J; Monteiro, T; Costa, F M; Soares, A M V M; Loureiro, S

2017-02-01

Nanotechnology is a rising field and nanomaterials can now be found in a vast variety of products with different chemical compositions, sizes and shapes. New nanostructures combining different nanomaterials are being developed due to their enhancing characteristics when compared to nanomaterials alone. In the present study, the toxicity of a nanostructure composed by a ZnO nanomaterial with Ag nanomaterials on its surface (designated as ZnO/Ag nanostructure) was assessed using the model-organism Daphnia magna and its toxicity predicted based on the toxicity of the single components (Zn and Ag). For that ZnO and Ag nanomaterials as single components, along with its mixture prepared in the laboratory, were compared in terms of toxicity to ZnO/Ag nanostructures. Toxicity was assessed by immobilization and reproduction tests. A mixture toxicity approach was carried out using as starting point the conceptual model of Concentration Addition. The laboratory mixture of both nanomaterials showed that toxicity was dependent on the doses of ZnO and Ag used (immobilization) or presented a synergistic pattern (reproduction). The ZnO/Ag nanostructure toxicity prediction, based on the percentage of individual components, showed an increase in toxicity when compared to the expected (immobilization) and dependent on the concentration used (reproduction). This study demonstrates that the toxicity of the prepared mixture of ZnO and Ag and of the ZnO/Ag nanostructure cannot be predicted based on the toxicity of their components, highlighting the importance of taking into account the interaction between nanomaterials when assessing hazard and risk. Copyright © 2016 Elsevier B.V. All rights reserved.

Gas storage and separation by electric field swing adsorption

DOEpatents

Currier, Robert P; Obrey, Stephen J; Devlin, David J; Sansinena, Jose Maria

2013-05-28

Gases are stored, separated, and/or concentrated. An electric field is applied across a porous dielectric adsorbent material. A gas component from a gas mixture may be selectively separated inside the energized dielectric. Gas is stored in the energized dielectric for as long as the dielectric is energized. The energized dielectric selectively separates, or concentrates, a gas component of the gas mixture. When the potential is removed, gas from inside the dielectric is released.

Quantitative analysis of multi-component gas mixture based on AOTF-NIR spectroscopy

NASA Astrophysics Data System (ADS)

Hao, Huimin; Zhang, Yong; Liu, Junhua

2007-12-01

Near Infrared (NIR) spectroscopy analysis technology has attracted many eyes and has wide application in many domains in recent years because of its remarkable advantages. But the NIR spectrometer can only be used for liquid and solid analysis by now. In this paper, a new quantitative analysis method of gas mixture by using new generation NIR spectrometer is explored. To collect the NIR spectra of gas mixtures, a vacuumable gas cell was designed and assembled to Luminar 5030-731 Acousto-Optic Tunable Filter (AOTF)-NIR spectrometer. Standard gas samples of methane (CH 4), ethane (C IIH 6) and propane (C 3H 8) are diluted with super pure nitrogen via precision volumetric gas flow controllers to obtain gas mixture samples of different concentrations dynamically. The gas mixtures were injected into the gas cell and the spectra of wavelength between 1100nm-2300nm were collected. The feature components extracted from gas mixture spectra by using Partial Least Squares (PLS) were used as the inputs of the Support Vector Regress Machine (SVR) to establish the quantitative analysis model. The effectiveness of the model is tested by the samples of predicting set. The prediction Root Mean Square Error (RMSE) of CH 4, C IIH 6 and C 3H 8 is respectively 1.27%, 0.89%, and 1.20% when the concentrations of component gas are over 0.5%. It shows that the AOTF-NIR spectrometer with gas cell can be used for gas mixture analysis. PLS combining with SVR has a good performance in NIR spectroscopy analysis. This paper provides the bases for extending the application of NIR spectroscopy analysis to gas detection.

Proof that green tea tannin suppresses the increase in the blood methylguanidine level associated with renal failure.

PubMed

Yokozawa, T; Dong, E; Oura, H

1997-02-01

The effects of a green tea tannin mixture and its individual tannin components on methylguanidine were examined in rats with renal failure. The green tea tannin mixture caused a dose-dependent decrease in methylguanidine, a substance which accumulates in the blood with the progression of renal failure. Among individual tannin components, the effect was most conspicuous with (-)-epigallocatechin 3-O-gallate and (-)-epicatechin 3-O-gallate, while other components not linked to gallic acid showed only weak effects. Thus, the effect on methylguanidine was found to vary among different types of tannin.

Multiple-Nozzle Spray Head Applies Foam Insulation

NASA Technical Reports Server (NTRS)

Walls, Joe T.

1993-01-01

Spray head equipped with four-nozzle turret mixes two reactive components of polyurethane and polyisocyanurate foam insulating material and sprays reacting mixture onto surface to be insulated. If nozzle in use becomes clogged, fresh one automatically rotated into position, with minimal interruption of spraying process. Incorporates features recirculating and controlling pressures of reactive components to maintain quality of foam by ensuring proper blend at outset. Also used to spray protective coats on or in ships, aircraft, and pipelines. Sprays such reactive adhesives as epoxy/polyurethane mixtures. Components of spray contain solid-particle fillers for strength, fire retardance, toughness, resistance to abrasion, or radar absorption.

Automatic Control of the Concrete Mixture Homogeneity in Cycling Mixers

NASA Astrophysics Data System (ADS)

Anatoly Fedorovich, Tikhonov; Drozdov, Anatoly

2018-03-01

The article describes the factors affecting the concrete mixture quality related to the moisture content of aggregates, since the effectiveness of the concrete mixture production is largely determined by the availability of quality management tools at all stages of the technological process. It is established that the unaccounted moisture of aggregates adversely affects the concrete mixture homogeneity and, accordingly, the strength of building structures. A new control method and the automatic control system of the concrete mixture homogeneity in the technological process of mixing components have been proposed, since the tasks of providing a concrete mixture are performed by the automatic control system of processing kneading-and-mixing machinery with operational automatic control of homogeneity. Theoretical underpinnings of the control of the mixture homogeneity are presented, which are related to a change in the frequency of vibrodynamic vibrations of the mixer body. The structure of the technical means of the automatic control system for regulating the supply of water is determined depending on the change in the concrete mixture homogeneity during the continuous mixing of components. The following technical means for establishing automatic control have been chosen: vibro-acoustic sensors, remote terminal units, electropneumatic control actuators, etc. To identify the quality indicator of automatic control, the system offers a structure flowchart with transfer functions that determine the ACS operation in transient dynamic mode.

The Kirkwood-Buff theory of solutions and the local composition of liquid mixtures.

PubMed

Shulgin, Ivan L; Ruckenstein, Eli

2006-06-29

The present paper is devoted to the local composition of liquid mixtures calculated in the framework of the Kirkwood-Buff theory of solutions. A new method is suggested to calculate the excess (or deficit) number of various molecules around a selected (central) molecule in binary and multicomponent liquid mixtures in terms of measurable macroscopic thermodynamic quantities, such as the derivatives of the chemical potentials with respect to concentrations, the isothermal compressibility, and the partial molar volumes. This method accounts for an inaccessible volume due to the presence of a central molecule and is applied to binary and ternary mixtures. For the ideal binary mixture it is shown that because of the difference in the volumes of the pure components there is an excess (or deficit) number of different molecules around a central molecule. The excess (or deficit) becomes zero when the components of the ideal binary mixture have the same volume. The new method is also applied to methanol + water and 2-propanol + water mixtures. In the case of the 2-propanol + water mixture, the new method, in contrast to the other ones, indicates that clusters dominated by 2-propanol disappear at high alcohol mole fractions, in agreement with experimental observations. Finally, it is shown that the application of the new procedure to the ternary mixture water/protein/cosolvent at infinite dilution of the protein led to almost the same results as the methods involving a reference state.

Environmentally-Relevant Mixtures in Cumulative Assessments: An Acute Study of Toxicokinetics and Effects on Motor Activity in Rats Exposed to a Mixture of Pyrethroids

EPA Science Inventory

Due to extensive use, human exposure to multiple pyrethroid insecticides occurs frequently. Studies of pyrethroid neurotoxicity suggest a common mode of toxicity and that pyrethroids should be considered cumulatively to model risk. The objective of this work was to use a pyrethro...

High Degree of Interlaboratory Reproducibility of Human Immunodeficiency Virus Type 1 Protease and Reverse Transcriptase Sequencing of Plasma Samples from Heavily Treated Patients

PubMed Central

Shafer, Robert W.; Hertogs, Kurt; Zolopa, Andrew R.; Warford, Ann; Bloor, Stuart; Betts, Bradley J.; Merigan, Thomas C.; Harrigan, Richard; Larder, Brendon A.

2001-01-01

We assessed the reproducibility of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) and protease sequencing using cryopreserved plasma aliquots obtained from 46 heavily treated HIV-1-infected individuals in two laboratories using dideoxynucleotide sequencing. The rates of complete sequence concordance between the two laboratories were 99.1% for the protease sequence and 99.0% for the RT sequence. Approximately 90% of the discordances were partial, defined as one laboratory detecting a mixture and the second laboratory detecting only one of the mixture's components. Only 0.1% of the nucleotides were completely discordant between the two laboratories, and these were significantly more likely to occur in plasma samples with lower plasma HIV-1 RNA levels. Nucleotide mixtures were detected at approximately 1% of the nucleotide positions, and in every case in which one laboratory detected a mixture, the second laboratory either detected the same mixture or detected one of the mixture's components. The high rate of concordance in detecting mixtures and the fact that most discordances between the two laboratories were partial suggest that most discordances were caused by variation in sampling of the HIV-1 quasispecies by PCR rather than by technical errors in the sequencing process itself. PMID:11283081

Two-component mixture model: Application to palm oil and exchange rate

NASA Astrophysics Data System (ADS)

Phoong, Seuk-Yen; Ismail, Mohd Tahir; Hamzah, Firdaus Mohamad

2014-12-01

Palm oil is a seed crop which is widely adopt for food and non-food products such as cookie, vegetable oil, cosmetics, household products and others. Palm oil is majority growth in Malaysia and Indonesia. However, the demand for palm oil is getting growth and rapidly running out over the years. This phenomenal cause illegal logging of trees and destroy the natural habitat. Hence, the present paper investigates the relationship between exchange rate and palm oil price in Malaysia by using Maximum Likelihood Estimation via Newton-Raphson algorithm to fit a two components mixture model. Besides, this paper proposes a mixture of normal distribution to accommodate with asymmetry characteristics and platykurtic time series data.

Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations.

PubMed

Gutiérrez-Sevillano, Juan José; Caro-Pérez, Alejandro; Dubbeldam, David; Calero, Sofía

2011-12-07

We report a molecular simulation study for Cu-BTC metal-organic frameworks as carbon dioxide-methane separation devices. For this study we have computed adsorption and diffusion of methane and carbon dioxide in the structure, both as pure components and mixtures over the full range of bulk gas compositions. From the single component isotherms, mixture adsorption is predicted using the ideal adsorbed solution theory. These predictions are in very good agreement with our computed mixture isotherms and with previously reported data. Adsorption and diffusion selectivities and preferential sitings are also discussed with the aim to provide new molecular level information for all studied systems.

Electrical properties of methane hydrate + sediment mixtures: The σ of CH 4 Hydrate + Sediment

DOE PAGES

Du Frane, Wyatt L.; Stern, Laura A.; Constable, Steven; ...

2015-07-30

Knowledge of the electrical properties of multicomponent systems with gas hydrate, sediments, and pore water is needed to help relate electromagnetic (EM) measurements to specific gas hydrate concentration and distribution patterns in nature. We built a pressure cell capable of measuring in situ electrical properties of multicomponent systems such that the effects of individual components and mixing relations can be assessed. We first established the temperature-dependent electrical conductivity (σ) of pure, single-phase methane hydrate to be ~5 orders of magnitude lower than seawater, a substantial contrast that can help differentiate hydrate deposits from significantly more conductive water-saturated sediments in EMmore » field surveys. We report σ measurements of two-component systems in which methane hydrate is mixed with variable amounts of quartz sand or glass beads. Sand by itself has low σ but is found to increase the overall σ of mixtures with well-connected methane hydrate. Alternatively, the overall σ decreases when sand concentrations are high enough to cause gas hydrate to be poorly connected, indicating that hydrate grains provide the primary conduction path. Our measurements suggest that impurities from sand induce chemical interactions and/or doping effects that result in higher electrical conductivity with lower temperature dependence. Finally, these results can be used in the modeling of massive or two-phase gas-hydrate-bearing systems devoid of conductive pore water. Further experiments that include a free water phase are the necessary next steps toward developing complex models relevant to most natural systems.« less

Electrical properties of methane hydrate + sediment mixtures: The σ of CH 4 Hydrate + Sediment

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

Du Frane, Wyatt L.; Stern, Laura A.; Constable, Steven

Knowledge of the electrical properties of multicomponent systems with gas hydrate, sediments, and pore water is needed to help relate electromagnetic (EM) measurements to specific gas hydrate concentration and distribution patterns in nature. We built a pressure cell capable of measuring in situ electrical properties of multicomponent systems such that the effects of individual components and mixing relations can be assessed. We first established the temperature-dependent electrical conductivity (σ) of pure, single-phase methane hydrate to be ~5 orders of magnitude lower than seawater, a substantial contrast that can help differentiate hydrate deposits from significantly more conductive water-saturated sediments in EMmore » field surveys. We report σ measurements of two-component systems in which methane hydrate is mixed with variable amounts of quartz sand or glass beads. Sand by itself has low σ but is found to increase the overall σ of mixtures with well-connected methane hydrate. Alternatively, the overall σ decreases when sand concentrations are high enough to cause gas hydrate to be poorly connected, indicating that hydrate grains provide the primary conduction path. Our measurements suggest that impurities from sand induce chemical interactions and/or doping effects that result in higher electrical conductivity with lower temperature dependence. Finally, these results can be used in the modeling of massive or two-phase gas-hydrate-bearing systems devoid of conductive pore water. Further experiments that include a free water phase are the necessary next steps toward developing complex models relevant to most natural systems.« less

Prediction of the properties anhydrite construction mixtures based on neural network approach

NASA Astrophysics Data System (ADS)

Fedorchuk, Y. M.; Zamyatin, N. V.; Smirnov, G. V.; Rusina, O. N.; Sadenova, M. A.

2017-08-01

The article considered the question of applying the backstop modeling mechanism from the components of anhydride mixtures in the process of managing the technological processes of receiving construction products which based on fluoranhydrite.

Feasibility of correlating separation of ternary mixtures of neutral analytes via thin layer chromatography with supercritical fluid chromatography in support of green flash separations.

PubMed

Ashraf-Khorassani, M; Yan, Q; Akin, A; Riley, F; Aurigemma, C; Taylor, L T

2015-10-30

Method development for normal phase flash liquid chromatography traditionally employs preliminary screening using thin layer chromatography (TLC) with conventional solvents on bare silica. Extension to green flash chromatography via correlation of TLC migration results, with conventional polar/nonpolar liquid mixtures, and packed column supercritical fluid chromatography (SFC) retention times, via gradient elution on bare silica with a suite of carbon dioxide mobile phase modifiers, is reported. Feasibility of TLC/SFC correlation is individually described for eight ternary mixtures for a total of 24 neutral analytes. The experimental criteria for TLC/SFC correlation was assumed to be as follows: SFC/UV/MS retention (tR) increases among each of the three resolved mixture components; while, TLC migration (Rf) decreases among the same resolved mixture components. Successful correlation of TLC to SFC was observed for most of the polar organic solvents tested, with the best results observed via SFC on bare silica with methanol as the CO2 modifier and TLC on bare silica with a methanol/dichloromethane mixture. Copyright © 2015 Elsevier B.V. All rights reserved.

Refractive Index Mixing Rules and Excess Infrared Spectra of Binary Mixtures.

PubMed

Baranović, Goran

2017-05-01

Three refractive index mixing rules, Arago-Biot, Lorentz-Lorenz, and Newton, are generalized to complex refractive index and used to define infrared (IR) spectra of the corresponding ideal liquid mixtures. Using the measured optical constants n and k for acetonitrile-water mixtures (Bertie and Lan, 1997) the excess absorbances, A E  =  A obs  -  A ideal , are calculated. Relying upon the well-established properties of the acetonitrile-water mixtures, the interpretation of the excess absorbances is established that is essentially based on the understanding of a liquid as a set of oscillators. The set depends on the composition of the mixture and comprises oscillators as present in the pure components and oscillators perturbed by hydrogen bonding between unlike molecules. The main features of an excess spectrum can be established assuming chemical equilibria among various oscillators. The most informative parts of the spectrum of a yet unstudied binary system can well be observed and even qualitatively explained from the excess absorbance provided: first, a detailed vibrational study of the components has been done; and, second, it is well understood what actually is subtracted from A obs . As examples, the binary mixtures of ethynylbenzene and tetrachloroethylene and 2-ethynylpyridine and tetrachloroethylene are considered.

Estimating modal abundances from the spectra of natural and laboratory pyroxene mixtures using the modified Gaussian model

NASA Technical Reports Server (NTRS)

Sunshine, Jessica M.; Pieters, Carle M.

1993-01-01

The modified Gaussian model (MGM) is used to explore spectra of samples containing multiple pyroxene components as a function of modal abundance. The MGM allows spectra to be analyzed directly, without the use of actual or assumed end-member spectra and therefore holds great promise for remote applications. A series of mass fraction mixtures created from several different particle size fractions are analyzed with the MGM to quantify the properties of pyroxene mixtures as a function of both modal abundance and grain size. Band centers, band widths, and relative band strengths of absorptions from individual pyroxenes in mixture spectra are found to be largely independent of particle size. Spectral properties of both zoned and exsolved pyroxene components are resolved in exsolved samples using the MGM, and modal abundances are accurately estimated to within 5-10 percent without predetermined knowledge of the end-member spectra.

Foam patterns

DOEpatents

Chaudhry, Anil R; Dzugan, Robert; Harrington, Richard M; Neece, Faurice D; Singh, Nipendra P; Westendorf, Travis

2013-11-26

A method of creating a foam pattern comprises mixing a polyol component and an isocyanate component to form a liquid mixture. The method further comprises placing a temporary core having a shape corresponding to a desired internal feature in a cavity of a mold and inserting the mixture into the cavity of the mold so that the mixture surrounds a portion of the temporary core. The method optionally further comprises using supporting pins made of foam to support the core in the mold cavity, with such pins becoming integral part of the pattern material simplifying subsequent processing. The method further comprises waiting for a predetermined time sufficient for a reaction from the mixture to form a foam pattern structure corresponding to the cavity of the mold, wherein the foam pattern structure encloses a portion of the temporary core and removing the temporary core from the pattern independent of chemical leaching.

Modeling the chemistry of complex petroleum mixtures.

PubMed Central

Quann, R J

1998-01-01

Determining the complete molecular composition of petroleum and its refined products is not feasible with current analytical techniques because of the astronomical number of molecular components. Modeling the composition and behavior of such complex mixtures in refinery processes has accordingly evolved along a simplifying concept called lumping. Lumping reduces the complexity of the problem to a manageable form by grouping the entire set of molecular components into a handful of lumps. This traditional approach does not have a molecular basis and therefore excludes important aspects of process chemistry and molecular property fundamentals from the model's formulation. A new approach called structure-oriented lumping has been developed to model the composition and chemistry of complex mixtures at a molecular level. The central concept is to represent an individual molecular or a set of closely related isomers as a mathematical construct of certain specific and repeating structural groups. A complex mixture such as petroleum can then be represented as thousands of distinct molecular components, each having a mathematical identity. This enables the automated construction of large complex reaction networks with tens of thousands of specific reactions for simulating the chemistry of complex mixtures. Further, the method provides a convenient framework for incorporating molecular physical property correlations, existing group contribution methods, molecular thermodynamic properties, and the structure--activity relationships of chemical kinetics in the development of models. PMID:9860903

Four Derivative Spectrophotometric Methods for the Simultaneous Determination of Carmoisine and Ponceau 4R in Drinks and Comparison with High Performance Liquid Chromatography

PubMed Central

Turak, Fatma; Dinç, Mithat; Dülger, Öznur; Özgür, Mahmure Ustun

2014-01-01

Four simple, rapid, and accurate spectrophotometric methods were developed for the simultaneous determination of two food colorants, Carmoisine (E122) and Ponceau 4R (E124), in their binary mixtures and soft drinks. The first method is based on recording the first derivative curves and determining each component using the zero-crossing technique. The second method uses the first derivative of ratio spectra. The ratio spectra are obtained by dividing the absorption spectra of the binary mixture by that of one of the components. The third method, derivative differential procedure, is based on the measurement of difference absorptivities derivatized in first order of solution of drink samples in 0,1 N NaOH relative to that of an equimolar solution in 0,1 N HCl at wavelengths of 366 and 451 nm for Carmoisine and Ponceau 4R, respectively. The last method, based on the compensation method is presented for derivative spectrophotometric determination of E122 and E124 mixtures with overlapping spectra. By using ratios of the derivative maxima, the exact compensation of either component in the mixture can be achieved, followed by its determination. These proposed methods have been successfully applied to the binary mixtures and soft drinks and the results were statistically compared with the reference HPLC method (NMKL 130). PMID:24672549

Drop-in substitute for dichlorodifluoromethane refrigerant

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

Goble, G.H.

1993-06-01

A method for producing refrigeration in a refrigeration system designed for a dichlorodifluoromethane refrigerant is described, comprising drop-in substituting for said dichlorodifluoromethane a ternary mixture of about 2 to 20 weight percent isobutane, about 21 to 51 weight percent 1-chloro-1,1-difluoroethane, and about 41 to 71 weight percent chlorodifluoromethane, with the weight percentages of said components being weight percentages of the overall mixture; condensing said ternary mixture; and thereafter evaporating said ternary mixture in the vicinity of a body to be cooled.

Identifying marker genes in transcription profiling data using a mixture of feature relevance experts.

PubMed

Chow, M L; Moler, E J; Mian, I S

2001-03-08

Transcription profiling experiments permit the expression levels of many genes to be measured simultaneously. Given profiling data from two types of samples, genes that most distinguish the samples (marker genes) are good candidates for subsequent in-depth experimental studies and developing decision support systems for diagnosis, prognosis, and monitoring. This work proposes a mixture of feature relevance experts as a method for identifying marker genes and illustrates the idea using published data from samples labeled as acute lymphoblastic and myeloid leukemia (ALL, AML). A feature relevance expert implements an algorithm that calculates how well a gene distinguishes samples, reorders genes according to this relevance measure, and uses a supervised learning method [here, support vector machines (SVMs)] to determine the generalization performances of different nested gene subsets. The mixture of three feature relevance experts examined implement two existing and one novel feature relevance measures. For each expert, a gene subset consisting of the top 50 genes distinguished ALL from AML samples as completely as all 7,070 genes. The 125 genes at the union of the top 50s are plausible markers for a prototype decision support system. Chromosomal aberration and other data support the prediction that the three genes at the intersection of the top 50s, cystatin C, azurocidin, and adipsin, are good targets for investigating the basic biology of ALL/AML. The same data were employed to identify markers that distinguish samples based on their labels of T cell/B cell, peripheral blood/bone marrow, and male/female. Selenoprotein W may discriminate T cells from B cells. Results from analysis of transcription profiling data from tumor/nontumor colon adenocarcinoma samples support the general utility of the aforementioned approach. Theoretical issues such as choosing SVM kernels and their parameters, training and evaluating feature relevance experts, and the impact of potentially mislabeled samples on marker identification (feature selection) are discussed.

Identification of host fruit volatiles from flowering dogwood (Cornus florida) attractive to dogwood-origin Rhagoletis pomonella flies.

PubMed

Nojima, Satoshi; Linn, Charles; Roelofs, Wendell

2003-10-01

Solid-phase microextraction and gas chromatography coupled with electroantennographic detection were used to identify volatiles from fruit of flowering dogwood, Cornus florida, as key attractants for Rhagoletis pomonella flies originating from dogwood fruit. A six-component blend containing ethyl acetate (54.9%), 3-methylbutan-1-ol (27.5%), isoamyl acetate (0.9%), dimethyl trisulfide (1.9%), 1-octen-3-ol (9.1%), and beta-caryophyllene (5.8%) was identified from flowering dogwood fruit that gave consistent EAD activity. In a flight tunnel assay there was no significant difference in the response of individual dogwood flies exhibiting upwind anemotactic flight to volatile extracts from dogwood fruit and the six-component synthetic mixture. Dogwood flies also displayed significantly greater levels of upwind flight to sources with the dogwood volatile blend than with previously identified volatile blends from domestic apple or hawthorn fruit. Selected subtraction assays showed that the three-component mixture of 3-methylbutan-1-ol, 1-octen-3-ol, and beta-caryophyllene elicited levels of upwind flight to the source equivalent to the six-component mixture. Our study adds to previous ones showing that populations of Rhagoletis pomonella flies infesting apple, hawthorn, and flowering dogwood fruit are attracted to unique mixtures of fruit volatiles, supporting the hypothesis that host fruit odors could be key traits in sympatric host shifts and establishing host fidelity within members of the Rhagoletis pomonella species complex.

Mixtures of Two Bile Alcohol Sulfates Function as a Proximity Pheromone in Sea Lamprey.

PubMed

Brant, Cory O; Huertas, Mar; Li, Ke; Li, Weiming

2016-01-01

Unique mixtures of pheromone components are commonly identified in insects, and have been shown to increase attractiveness towards conspecifics when reconstructed at the natural ratio released by the signaler. In previous field studies of pheromones that attract female sea lamprey (Petromyzon marinus, L.), putative components of the male-released mating pheromone included the newly described bile alcohol 3,12-diketo-4,6-petromyzonene-24-sulfate (DkPES) and the well characterized 3-keto petromyzonol sulfate (3kPZS). Here, we show chemical evidence that unequivocally confirms the elucidated structure of DkPES, electrophysiological evidence that each component is independently detected by the olfactory epithelium, and behavioral evidence that mature female sea lamprey prefer artificial nests activated with a mixture that reconstructs the male-released component ratio of 30:1 (3kPZS:DkPES, molar:molar). In addition, we characterize search behavior (sinuosity of swim paths) of females approaching ratio treatment sources. These results suggest unique pheromone ratios may underlie reproductive isolating mechanisms in vertebrates, as well as provide utility in pheromone-integrated control of invasive sea lamprey in the Great Lakes.

[New method of mixed gas infrared spectrum analysis based on SVM].

PubMed

Bai, Peng; Xie, Wen-Jun; Liu, Jun-Hua

2007-07-01

A new method of infrared spectrum analysis based on support vector machine (SVM) for mixture gas was proposed. The kernel function in SVM was used to map the seriously overlapping absorption spectrum into high-dimensional space, and after transformation, the high-dimensional data could be processed in the original space, so the regression calibration model was established, then the regression calibration model with was applied to analyze the concentration of component gas. Meanwhile it was proved that the regression calibration model with SVM also could be used for component recognition of mixture gas. The method was applied to the analysis of different data samples. Some factors such as scan interval, range of the wavelength, kernel function and penalty coefficient C that affect the model were discussed. Experimental results show that the component concentration maximal Mean AE is 0.132%, and the component recognition accuracy is higher than 94%. The problems of overlapping absorption spectrum, using the same method for qualitative and quantitative analysis, and limit number of training sample, were solved. The method could be used in other mixture gas infrared spectrum analyses, promising theoretic and application values.

Cumulative effects of antiandrogenic chemical mixtures and their relevance to human health risk assessment.

PubMed

Howdeshell, Kembra L; Hotchkiss, Andrew K; Gray, L Earl

2017-03-01

Toxicological studies of defined chemical mixtures assist human health risk assessment by establishing how chemicals interact with one another to induce an effect. This paper reviews how antiandrogenic chemical mixtures can alter reproductive tract development in rats with a focus on the reproductive toxicant phthalates. The reviewed studies compare observed mixture data to mathematical mixture model predictions based on dose addition or response addition to determine how the individual chemicals in a mixture interact (e.g., additive, greater, or less than additive). Phthalate mixtures were observed to act in a dose additive manner based on the relative potency of the individual phthalates to suppress fetal testosterone production. Similar dose additive effects have been reported for mixtures of phthalates with antiandrogenic pesticides of differing mechanisms of action. Overall, data from these phthalate experiments in rats can be used in conjunction with human biomonitoring data to determine individual hazard indices, and recent cumulative risk assessments in humans indicate an excess risk to antiandrogenic chemical mixtures that include phthalates only or phthalates in combination with other antiandrogenic chemicals. Published by Elsevier GmbH.

Engineering Cellulases for Biorefinery

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

Kumar, Manoj

2010-06-27

Lignocellulosic biomass is the most abundant, least expensive renewable natural biological resource for the production of biobased products and bioenergy is important for the sustainable development of human civilization in 21st century. For making the fermentable sugars from lignocellulosic biomass, a reduction in cellulase production cost, an improvement in cellulase performance, and an increase in sugar yields are all vital to reduce the processing costs of biorefineries. Improvements in specific cellulase activities for non-complexed cellulase mixtures can be implemented through cellulase engineering based on rational design or directed evolution for each cellulase component enzyme, as well as on the reconstitutionmore » of cellulase components. In this paper, we will provide DSM's efforts in cellulase research and developments and focus on limitations. Cellulase improvement strategies based on directed evolution using screening on relevant substrates, screening for higher thermal tolerance based on activity screening approaches such as continuous culture using insoluble cellulosic substrates as a powerful selection tool for enriching beneficial cellulase mutants from the large library. We will illustrate why and how thermostable cellulases are vital for economic delivery of bioproducts from cellulosic biomass using biochemical conversion approach.« less

Thermostable Cellulases: Why & How?

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

Kumar, Manoj

2010-04-19

Lignocellulosic biomass is the most abundant, least expensive renewable natural biological resource for the production of biobased products and bioenergy is important for the sustainable development of human civilization in 21st century. For making the fermentable sugars from lignocellulosic biomass, a reduction in cellulase production cost, an improvement in cellulase performance, and an increase in sugar yields are all vital to reduce the processing costs of biorefineries. Improvements in specific cellulase activities for non-complexed cellulase mixtures can be implemented through cellulase engineering based on rational design or directed evolution for each cellulase component enzyme, as well as on the reconstitutionmore » of cellulase components. In this paper, we will provide DSM's efforts in cellulase research and developments and focus on limitations. Cellulase improvement strategies based on directed evolution using screening on relevant substrates, screening for higher thermal tolerance based on activity screening approaches such as continuous culture using insoluble cellulosic substrates as a powerful selection tool for enriching beneficial cellulase mutants from the large library. We will illustrate why and how thermostable cellulases are vital for economic delivery of bioproducts from cellulosic biomass using biochemical conversion approach.« less

On hydrodynamic phase field models for binary fluid mixtures

NASA Astrophysics Data System (ADS)

Yang, Xiaogang; Gong, Yuezheng; Li, Jun; Zhao, Jia; Wang, Qi

2018-05-01

Two classes of thermodynamically consistent hydrodynamic phase field models have been developed for binary fluid mixtures of incompressible viscous fluids of possibly different densities and viscosities. One is quasi-incompressible, while the other is incompressible. For the same binary fluid mixture of two incompressible viscous fluid components, which one is more appropriate? To answer this question, we conduct a comparative study in this paper. First, we visit their derivation, conservation and energy dissipation properties and show that the quasi-incompressible model conserves both mass and linear momentum, while the incompressible one does not. We then show that the quasi-incompressible model is sensitive to the density deviation of the fluid components, while the incompressible model is not in a linear stability analysis. Second, we conduct a numerical investigation on coarsening or coalescent dynamics of protuberances using the two models. We find that they can predict quite different transient dynamics depending on the initial conditions and the density difference although they predict essentially the same quasi-steady results in some cases. This study thus cast a doubt on the applicability of the incompressible model to describe dynamics of binary mixtures of two incompressible viscous fluids especially when the two fluid components have a large density deviation.

Performance comparison of three types of high-speed counter-current chromatographs for the separation of components of hydrophilic and hydrophobic color additives.

PubMed

Weisz, Adrian; Ito, Yoichiro

2011-09-09

The performance of three types of high-speed counter-current chromatography (HSCCC) instruments was assessed for their use in separating components in hydrophilic and hydrophobic dye mixtures. The HSCCC instruments compared were: (i) a J-type coil planet centrifuge (CPC) system with a conventional multilayer-coil column, (ii) a J-type CPC system with a spiral-tube assembly-coil column, and (iii) a cross-axis CPC system with a multilayer-coil column. The hydrophilic dye mixture consisted of a sample of FD&C Blue No. 2 that contained mainly two isomeric components, 5,5'- and 5,7'-disulfonated indigo, in the ratio of ∼7:1. The hydrophobic dye mixture consisted of a sample of D&C Red No. 17 (mainly Sudan III) and Sudan II in the ratio of ∼4:1. The two-phase solvent systems used for these separations were 1-butanol/1.3M HCl and hexane/acetonitrile. Each of the three instruments was used in two experiments for the hydrophilic dye mixture and two for the hydrophobic dye mixture, for a total of 12 experiments. In one set of experiments, the lower phase was used as the mobile phase, and in the second set of experiments, the upper phase was used as the mobile phase. The results suggest that: (a) use of a J-type instrument with either a multilayer-coil column or a spiral-tube assembly column, applying the lower phase as the mobile phase, is preferable for separating the hydrophilic components of FD&C Blue No. 2; and (b) use of a J-type instrument with multilayer-coil column, while applying either the upper phase or the lower phase as the mobile phase, is preferable for separating the hydrophobic dye mixture of D&C Red No. 17 and Sudan II. Published by Elsevier B.V.

Identification and field evaluation of fermentation volatiles from wine and vinegar that mediate attraction of spotted wing Drosophila, Drosophila suzukii.

PubMed

Cha, Dong H; Adams, Todd; Rogg, Helmuth; Landolt, Peter J

2012-11-01

Previous studies suggest that olfactory cues from damaged and fermented fruits play important roles in resource recognition of polyphagous spotted wing Drosophila flies (SWD), Drosophila suzukii (Matsumura) (Diptera: Drosophilidae). They are attracted to fermented sweet materials, such as decomposing fruits but also wines and vinegars, and to ubiquitous fermentation volatiles, such as acetic acid and ethanol. Gas chromatography coupled with electroantennographic detection (GC-EAD), gas chromatography-mass spectrometry (GC-MS), two-choice laboratory bioassays, and field trapping experiments were used to identify volatile compounds from wine and vinegar that are involved in SWD attraction. In addition to acetic acid and ethanol, consistent EAD responses were obtained for 13 volatile wine compounds and seven volatile vinegar compounds, with all of the vinegar EAD-active compounds also present in wine. In a field trapping experiment, the 9-component vinegar blend and 15-component wine blend were similarly attractive when compared to an acetic acid plus ethanol mixture, but were not as attractive as the wine plus vinegar mixture. In two-choice laboratory bioassays, 7 EAD-active compounds (ethyl acetate, ethyl butyrate, ethyl lactate, 1-hexanol, isoamyl acetate, 2-methylbutyl acetate, and ethyl sorbate), when added singly to the mixture at the same concentrations tested in the field, decreased the attraction of SWD to the mixture of acetic acid and ethanol. The blends composed of the remaining EAD-active chemicals, an 8-component wine blend [acetic acid + ethanol + acetoin + grape butyrate + methionol + isoamyl lactate + 2-phenylethanol + diethyl succinate] and a 5-component vinegar blend [acetic acid + ethanol + acetoin + grape butyrate + 2-phenylethanol] were more attractive than the acetic acid plus ethanol mixture, and as attractive as the wine plus vinegar mixture in both laboratory assays and the field trapping experiment. These results indicate that these volatiles in wine and vinegar are crucial for SWD attraction to fermented materials on which they feed as adults.

RELATIVE TOXICITY OF AIR POLLUTION MIXTURES

EPA Science Inventory

The proposed study will differentiate the health effects of components of multi-pollutant exposure mixtures. We expect to add to our understanding of the exposure- response relationship, the interaction between particulate matter and photochemical gases, and the extent to whic...

Method of detecting leakage of reactor core components of liquid metal cooled fast reactors

DOEpatents

Holt, Fred E.; Cash, Robert J.; Schenter, Robert E.

1977-01-01

A method of detecting the failure of a sealed non-fueled core component of a liquid-metal cooled fast reactor having an inert cover gas. A gas mixture is incorporated in the component which includes Xenon-124; under neutron irradiation, Xenon-124 is converted to radioactive Xenon-125. The cover gas is scanned by a radiation detector. The occurrence of 188 Kev gamma radiation and/or other identifying gamma radiation-energy level indicates the presence of Xenon-125 and therefore leakage of a component. Similarly, Xe-126, which transmutes to Xe-127 and Kr-84, which produces Kr-85.sup.m can be used for detection of leakage. Different components are charged with mixtures including different ratios of isotopes other than Xenon-124. On detection of the identifying radiation, the cover gas is subjected to mass spectroscopic analysis to locate the leaking component.

Methods of producing compounds from plant material

DOEpatents

Werpy, Todd A.; Schmidt, Andrew J.; Frye, Jr., John G.; Zacher, Alan H.; Franz, James A.; Alnajjar, Mikhail S.; Neuenschwander, Gary G.; Alderson, Eric V.; Orth, Rick J.; Abbas, Charles A.; Beery, Kyle E.; Rammelsberg, Anne M.; Kim, Catherine J.

2006-01-03

The invention includes methods of processing plant material by adding water to form a mixture, heating the mixture, and separating a liquid component from a solid-comprising component. At least one of the liquid component and the solid-comprising component undergoes additional processing. Processing of the solid-comprising component produces oils, and processing of the liquid component produces one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention includes a process of forming glycerol, ethylene glycol, lactic acid and propylene glycol from plant matter by adding water, heating and filtering the plant matter. The filtrate containing starch, starch fragments, hemicellulose and fragments of hemicellulose is treated to form linear poly-alcohols which are then cleaved to produce one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention also includes a method of producing free and/or complexed sterols and stanols from plant material.

Methods of producing compounds from plant materials

DOEpatents

Werpy, Todd A [West Richland, WA; Schmidt, Andrew J [Richland, WA; Frye, Jr., John G.; Zacher, Alan H. , Franz; James A. , Alnajjar; Mikhail S. , Neuenschwander; Gary G. , Alderson; Eric V. , Orth; Rick J. , Abbas; Charles A. , Beery; Kyle E. , Rammelsberg; Anne M. , Kim; Catherine, J [Decatur, IL

2010-01-26

The invention includes methods of processing plant material by adding water to form a mixture, heating the mixture, and separating a liquid component from a solid-comprising component. At least one of the liquid component and the solid-comprising component undergoes additional processing. Processing of the solid-comprising component produces oils, and processing of the liquid component produces one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention includes a process of forming glycerol, ethylene glycol, lactic acid and propylene glycol from plant matter by adding water, heating and filtering the plant matter. The filtrate containing starch, starch fragments, hemicellulose and fragments of hemicellulose is treated to form linear poly-alcohols which are then cleaved to produce one or more of glycerol, ethylene glycol, lactic acid and propylene glycol. The invention also includes a method of producing free and/or complexed sterols and stanols from plant material.

A solid-state NMR method to determine domain sizes in multi-component polymer formulations

NASA Astrophysics Data System (ADS)

Schlagnitweit, Judith; Tang, Mingxue; Baias, Maria; Richardson, Sara; Schantz, Staffan; Emsley, Lyndon

2015-12-01

Polymer domain sizes are related to many of the physical properties of polymers. Here we present a solid-state NMR experiment that is capable of measuring domain sizes in multi-component mixtures. The method combines selective excitation of carbon magnetization to isolate a specific component with proton spin diffusion to report on domain size. We demonstrate the method in the context of controlled release formulations, which represents one of today's challenges in pharmaceutical science. We show that we can measure domain sizes of interest in the different components of industrial pharmaceutical formulations at natural isotopic abundance containing various (modified) cellulose derivatives, such as microcrystalline cellulose matrixes that are film-coated with a mixture of ethyl cellulose (EC) and hydroxypropyl cellulose (HPC).

Molecular crowding has no effect on the dilution thermodynamics of the biologically relevant cation mixtures.

PubMed

Głogocka, Daria; Przybyło, Magdalena; Langner, Marek

2017-04-01

The ionic composition of intracellular space is rigorously maintained in the expense of high-energy expenditure. It has been recently postulated that the cytoplasmic ionic composition is optimized so the energy cost of the fluctuations of calcium ion concentration is minimized. Specifically, thermodynamic arguments have been produced to show that the presence of potassium ions at concentrations higher than 100 mM reduce extend of the energy dissipation required for the dilution of calcium cations. No such effect has been measured when sodium ions were present in the solution or when the other divalent cation magnesium was diluted. The experimental observation has been interpreted as the indication of the formation of ionic clusters composed of calcium, chloride and potassium. In order to test the possibility that such clusters may be preserved in biological space, the thermodynamics of ionic mixtures dilution in solutions containing albumins and model lipid bilayers have been measured. Obtained thermograms clearly demonstrate that the energetics of calcium/potassium mixture is qualitatively different from calcium/sodium mixture indicating that the presence of the biologically relevant quantities of proteins and membrane hydrophilic surfaces do not interfere with the properties of the intracellular aqueous phase.

Modified method to improve the design of Petlyuk distillation columns.

PubMed

Zapiain-Salinas, Javier G; Barajas-Fernández, Juan; González-García, Raúl

2014-01-01

A response surface analysis was performed to study the effect of the composition and feeding thermal conditions of ternary mixtures on the number of theoretical stages and the energy consumption of Petlyuk columns. A modification of the pre-design algorithm was necessary for this purpose. The modified algorithm provided feasible results in 100% of the studied cases, compared with only 8.89% for the current algorithm. The proposed algorithm allowed us to attain the desired separations, despite the type of mixture and the operating conditions in the feed stream, something that was not possible with the traditional pre-design method. The results showed that the type of mixture had great influence on the number of stages and on energy consumption. A higher number of stages and a lower consumption of energy were attained with mixtures rich in the light component, while higher energy consumption occurred when the mixture was rich in the heavy component. The proposed strategy expands the search of an optimal design of Petlyuk columns within a feasible region, which allow us to find a feasible design that meets output specifications and low thermal loads.

The impact of covariance misspecification in multivariate Gaussian mixtures on estimation and inference: an application to longitudinal modeling.

PubMed

Heggeseth, Brianna C; Jewell, Nicholas P

2013-07-20

Multivariate Gaussian mixtures are a class of models that provide a flexible parametric approach for the representation of heterogeneous multivariate outcomes. When the outcome is a vector of repeated measurements taken on the same subject, there is often inherent dependence between observations. However, a common covariance assumption is conditional independence-that is, given the mixture component label, the outcomes for subjects are independent. In this paper, we study, through asymptotic bias calculations and simulation, the impact of covariance misspecification in multivariate Gaussian mixtures. Although maximum likelihood estimators of regression and mixing probability parameters are not consistent under misspecification, they have little asymptotic bias when mixture components are well separated or if the assumed correlation is close to the truth even when the covariance is misspecified. We also present a robust standard error estimator and show that it outperforms conventional estimators in simulations and can indicate that the model is misspecified. Body mass index data from a national longitudinal study are used to demonstrate the effects of misspecification on potential inferences made in practice. Copyright © 2013 John Wiley & Sons, Ltd.

Pharmaceutical Point of View on Parenteral Nutrition

PubMed Central

Stawny, M.; Olijarczyk, R.; Jaroszkiewicz, E.; Jelińska, A.

2013-01-01

Parenteral nutrition—a form of administering nutrients, electrolytes, trace elements, vitamins, and water—is a widely used mode of therapy applied in many diseases, in patients of different ages both at home and in hospital. The success of nutritional therapy depends chiefly on proper determination of the patient's energetic and electrolytic needs as well as preparation and administration of a safe nutritional mixture. As a parenterally administered drug, it is expected to be microbiologically and physicochemically stable, with all of the components compatible with each other. It is very difficult to obtain a stable nutritional mixture due to the fact that it is a complex, two-phase drug. Also, the risk of incompatibility between mixture components and packaging should be taken into consideration and possibly eliminated. Since parenteral nutrition is a part of therapy, simultaneous use of drugs may cause pharmacokinetic and pharmacodynamic interactions as well as those with the pharmaceutical phase. The aim of this paper is to discuss such aspects of parenteral nutrition as mixture stability, methodology, and methods for determining the stability of nutritional mixtures and drugs added to them. PMID:24453847

Mixedness determination of rare earth-doped ceramics

NASA Astrophysics Data System (ADS)

Czerepinski, Jennifer H.

The lack of chemical uniformity in a powder mixture, such as clustering of a minor component, can lead to deterioration of materials properties. A method to determine powder mixture quality is to correlate the chemical homogeneity of a multi-component mixture with its particle size distribution and mixing method. This is applicable to rare earth-doped ceramics, which require at least 1-2 nm dopant ion spacing to optimize optical properties. Mixedness simulations were conducted for random heterogeneous mixtures of Nd-doped LaF3 mixtures using the Concentric Shell Model of Mixedness (CSMM). Results indicate that when the host to dopant particle size ratio is 100, multi-scale concentration variance is optimized. In order to verify results from the model, experimental methods that probe a mixture at the micro, meso, and macro scales are needed. To directly compare CSMM results experimentally, an image processing method was developed to calculate variance profiles from electron images. An in-lens (IL) secondary electron image is subtracted from the corresponding Everhart-Thornley (ET) secondary electron image in a Field-Emission Scanning Electron Microscope (FESEM) to produce two phases and pores that can be quantified with 50 nm spatial resolution. A macro was developed to quickly analyze multi-scale compositional variance from these images. Results for a 50:50 mixture of NdF3 and LaF3 agree with the computational model. The method has proven to be applicable only for mixtures with major components and specific particle morphologies, but the macro is useful for any type of imaging that produces excellent phase contrast, such as confocal microscopy. Fluorescence spectroscopy was used as an indirect method to confirm computational results for Nd-doped LaF3 mixtures. Fluorescence lifetime can be used as a quantitative method to indirectly measure chemical homogeneity when the limits of electron microscopy have been reached. Fluorescence lifetime represents the compositional fluctuations of a dopant on the nanoscale while accounting for billions of particles in a fast, non-destructive manner. The significance of this study will show how small-scale fluctuations in homogeneity limit the optimization of optical properties, which can be improved by the proper selection of particle size and mixing method.

From Trioleoyl glycerol to extra virgin olive oil through multicomponent triacylglycerol mixtures: Crystallization and polymorphic transformation examined with differential scanning calorimetry and X-ray diffration techniques.

PubMed

Bayés-García, L; Calvet, T; Cuevas-Diarte, M A; Ueno, S

2017-09-01

The polymorphic crystallization and transformation behavior of extra virgin olive oil (EVOO) was examined by using differential scanning calorimetry (DSC) and X-ray diffraction with both laboratory-scale (XRD) and synchrotron radiation source (SR-XRD). The complex behavior observed was studied by previously analyzing mixtures composed by its main 2 to 6 triacylglycerol (TAG) components. Thus, component TAGs were successively added to simulate EVOO composition, until reaching a 6 TAGs mixture, composed by trioleoyl glycerol (OOO), 1-palmitoyl-2,3-dioleoyl glycerol (POO), 1,2-dioleoyl-3-linoleoyl glycerol (OOL), 1-palmitoyl-2-oleoyl-3-linoleoyl glycerol (POL), 1,2-dipalmitoyl-3-oleoyl glycerol (PPO) and 1-stearoyl-2,3-dioleoyl glycerol (SOO). Molten samples were cooled from 25°C to -80°C at a controlled rate of 2°C/min and subsequently heated at the same rate. The polymorphic behavior observed in multicomponent TAG mixtures was interpreted by considering three main groups of TAGs with different molecular structures: triunsaturated OOO and OOL, saturated-unsaturated-unsaturated POO, POL and SOO, and saturated-saturated-unsaturated PPO. As confirmed by our previous work, TAGs belonging to the same structural group displayed a highly similar polymorphic behavior. EVOO exhibited two different β'-2L polymorphic forms (β' 2 -2L and β' 1 -2L), which transformed into β'-3L when heated. Equivalent polymorphic pathways were detected when the same experimental conditions were applied to the 6 TAG components mixture. Hence, minor components may not exert a strong influence in this case. Copyright © 2017 Elsevier Ltd. All rights reserved.

FTIR gas chromatographic analysis of perfumes

NASA Astrophysics Data System (ADS)

Diederich, H.; Stout, Phillip J.; Hill, Stephen L.; Krishnan, K.

1992-03-01

Perfumes, natural or synthetic, are complex mixtures consisting of numerous components. Gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS) techniques have been extensively utilized for the analysis of perfumes and essential oils. A limited number of perfume samples have also been analyzed by FT-IR gas chromatographic (GC-FTIR) techniques. Most of the latter studies have been performed using the conventional light pipe (LP) based GC-FTIR systems. In recent years, cold-trapping (in a matrix or neat) GC-FTIR systems have become available. The cold-trapping systems are capable of sub-nanogram sensitivities. In this paper, comparison data between the LP and the neat cold-trapping GC- FTIR systems is presented. The neat cold-trapping interface is known as Tracer. The results of GC-FTIR analysis of some commercial perfumes is also presented. For comparison of LP and Tracer GC-FTIR systems, a reference (synthetic) mixture containing 16 major and numerous minor constituents was used. The components of the mixture are the compounds commonly encountered in commercial perfumes. The GC-FTIR spectra of the reference mixture was obtained under identical chromatographic conditions from an LP and a Tracer system. A comparison of the two sets of data thus generated do indeed show the enhanced sensitivity level of the Tracer system. The comparison also shows that some of the major components detected by the Tracer system were absent from the LP data. Closer examination reveals that these compounds undergo thermal decomposition on contact with the hot gold surface that is part of the LP system. GC-FTIR data were obtained for three commercial perfume samples. The major components of these samples could easily be identified by spectra search against a digitized spectral library created using the Tracer data from the reference mixture.

Methylene blue as a lignin surrogate in manganese peroxidase reaction systems.

PubMed

Goby, Jeffrey D; Penner, Michael H; Lajoie, Curtis A; Kelly, Christine J

2017-11-15

Manganese peroxidase (MnP) is associated with lignin degradation and is thus relevant to lignocellulosic-utilization technologies. Technological applications require reaction mixture optimization. A surrogate substrate can facilitate this if its susceptibility to degradation is easily monitored and mirrors that of lignin. The dye methylene blue (MB) was evaluated in these respects as a surrogate substrate by testing its reactivity in reaction mixtures containing relevant redox mediators (dicarboxylic acids, fatty acids). Relative rates of MB degradation were compared to available literature reports of lignin degradation under similar conditions, and suggest that MB can be a useful lignin surrogate in MnP systems. Copyright © 2017 Elsevier Inc. All rights reserved.

Hazard evaluation of inorganics, singly and in mixtures, to Flannelmouth Sucker Catostomus latipinnis in the San Juan River, New Mexico

USGS Publications Warehouse

Hamilton, S.J.; Buhl, K.J.

1997-01-01

Larval flannelmouth sucker (Catostomus latipinnis) were exposed to arsenate, boron, copper, molybdenum, selenate, selenite, uranium, vanadium, and zinc singly, and to five mixtures of five to nine inorganics. The exposures were conducted in reconstituted water representative of the San Juan River near Shiprock, New Mexico. The mixtures simulated environmental ratios reported for sites along the San Juan River (San Juan River backwater, Fruitland marsh, Hogback East Drain, Mancos River, and McElmo Creek). The rank order of the individual inorganics, from most to least toxic, was: copper > zinc > vanadium > selenite > selenate > arsenate > uranium > boron > molybdenum. All five mixtures exhibited additive toxicity to flannelmouth sucker. In a limited number of tests, 44-day-old and 13-day-old larvae exhibited no difference in sensitivity to three mixtures. Copper was the major toxic component in four mixtures (San Juan backwater, Hogback East Drain, Mancos River, and McElmo Creek), whereas zinc was the major toxic component in the Fruitland marsh mixture, which did not contain copper. The Hogback East Drain was the most toxic mixture tested. Comparison of 96-h LC50values with reported environmental water concentrations from the San Juan River revealed low hazard ratios for arsenic, boron, molybdenum, selenate, selenite, uranium, and vanadium, moderate hazard ratios for zinc and the Fruitland marsh mixture, and high hazard ratios for copper at three sites and four environmental mixtures representing a San Juan backwater, Hogback East Drain, Mancos River, and McElmo Creek. The high hazard ratios suggest that inorganic contaminants could adversely affect larval flannelmouth sucker in the San Juan River at four sites receiving elevated inorganics.

Comparative Chemistry and Toxicity of Diesel and Biomass Combustion Emissions

EPA Science Inventory

Air pollution includes a complex mixture of carbonaceous gases and particles emitted from multiple anthropogenic, biogenic, and biomass burning sources, and also includes secondary organic components that form during atmospheric aging of these emissions. Exposure to these mixture...

EXPERIMENTS AT THE INTERFACE OF CARBON PARTICLE CHEMISTRY AND TOXCIOLOGY

EPA Science Inventory

Air pollution includes a complex mixture of carbonaceous gases and particles emitted from multiple anthropogenic, biogenic, and biomass burning sources, and also includes secondary organic components that form during atmospheric aging of these emissions. Exposure to these mixture...

A view at the interface between particle chemistry and toxicology

EPA Science Inventory

Air pollution includes a complex mixture of carbonaceous gases and particles emitted from multiple anthropogenic, biogenic, and biomass burning sources, and also includes secondary organic components that form during atmospheric aging of these emissions. Exposure to these mixture...

A corrected formulation for marginal inference derived from two-part mixed models for longitudinal semi-continuous data.

PubMed

Tom, Brian Dm; Su, Li; Farewell, Vernon T

2016-10-01

For semi-continuous data which are a mixture of true zeros and continuously distributed positive values, the use of two-part mixed models provides a convenient modelling framework. However, deriving population-averaged (marginal) effects from such models is not always straightforward. Su et al. presented a model that provided convenient estimation of marginal effects for the logistic component of the two-part model but the specification of marginal effects for the continuous part of the model presented in that paper was based on an incorrect formulation. We present a corrected formulation and additionally explore the use of the two-part model for inferences on the overall marginal mean, which may be of more practical relevance in our application and more generally. © The Author(s) 2013.

Raman spectroscopy in astrobiology.

PubMed

Jorge Villar, Susana E; Edwards, Howell G M

2006-01-01

Raman spectroscopy is proposed as a valuable analytical technique for planetary exploration because it is sensitive to organic and inorganic compounds and able to unambiguously identify key spectral markers in a mixture of biological and geological components; furthermore, sample manipulation is not required and any size of sample can be studied without chemical or mechanical pretreatment. NASA and ESA are considering the adoption of miniaturised Raman spectrometers for inclusion in suites of analytical instrumentation to be placed on robotic landers on Mars in the near future to search for extinct or extant life signals. In this paper we review the advantages and limitations of Raman spectroscopy for the analysis of complex specimens with relevance to the detection of bio- and geomarkers in extremophilic organisms which are considered to be terrestrial analogues of possible extraterrestial life that could have developed on planetary surfaces.

TiO2-catalyzed synthesis of sugars from formaldehyde in extraterrestrial impacts on the early Earth

PubMed Central

Civiš, Svatopluk; Szabla, Rafał; Szyja, Bartłomiej M.; Smykowski, Daniel; Ivanek, Ondřej; Knížek, Antonín; Kubelík, Petr; Šponer, Jiří; Ferus, Martin; Šponer, Judit E.

2016-01-01

Recent synthetic efforts aimed at reconstructing the beginning of life on our planet point at the plausibility of scenarios fueled by extraterrestrial energy sources. In the current work we show that beyond nucleobases the sugar components of the first informational polymers can be synthesized in this way. We demonstrate that a laser-induced high-energy chemistry combined with TiO2 catalysis readily produces a mixture of pentoses, among them ribose, arabinose and xylose. This chemistry might be highly relevant to the Late Heavy Bombardment period of Earth’s history about 4–3.85 billion years ago. In addition, we present an in-depth theoretical analysis of the most challenging step of the reaction pathway, i.e., the TiO2-catalyzed dimerization of formaldehyde leading to glycolaldehyde. PMID:26979666

Pairing of one-dimensional Bose-Fermi mixtures with unequal masses

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

Rizzi, Matteo; Max Planck Institut fuer QuantenOptik, Hans Kopfermann Strasse 1, D-85748 Garching; Imambekov, Adilet

We have considered one-dimensional Bose-Fermi mixture with equal densities and unequal masses using numerical density matrix renormalization group. For the mass ratio of K-Rb mixture and attraction between bosons and fermions, we determined the phase diagram. For weak boson-boson interactions, there is a direct transition between two-component Luttinger liquid and collapsed phases as the boson-fermion attraction is increased. For strong enough boson-boson interactions, we find an intermediate 'paired' phase, which is a single-component Luttinger liquid of composite particles. We investigated correlation functions of such a 'paired' phase, studied the stability of 'paired' phase to density imbalance, and discussed various experimentalmore » techniques which can be used to detect it.« less

Analysis of antimycin A by reversed-phase liquid chromatography/nuclear magnetic-resonance spectrometry

USGS Publications Warehouse

Ha, Steven T.K.; Wilkins, Charles L.; Abidi, Sharon L.

1989-01-01

A mixture of closely related streptomyces fermentation products, antimycin A, Is separated, and the components are identified by using reversed-phase high-performance liquid chromatography with directly linked 400-MHz proton nuclear magnetic resonance detection. Analyses of mixtures of three amino acids, alanine, glycine, and valine, are used to determine optimal measurement conditions. Sensitivity increases of as much as a factor of 3 are achieved, at the expense of some loss in chromatographic resolution, by use of an 80-μL NMR cell, Instead of a smaller 14-μL cell. Analysis of the antimycin A mixture, using the optimal analytical high performance liquid chromatography/nuclear magnetic resonance conditions, reveals it to consist of at least 10 closely related components.

Density fluctuations in aqueous solution of ionic liquid with lower critical solution temperature: Mixture of tetrabutylphosphonium trifluoroacetate and water

NASA Astrophysics Data System (ADS)

Nitta, Ayako; Morita, Takeshi; Saita, Shohei; Kohno, Yuki; Ohno, Hiroyuki; Nishikawa, Keiko

2015-05-01

Aqueous solutions of tetrabutylphosphonium trifluoroacetate ([P4444]CF3COO) exhibit a LCST-type phase transition with the critical point near 0.025 in mole fraction of [P4444]CF3COO at T = 302 K. The phase behavior of [P4444]CF3COO-water mixtures was investigated by evaluating their density fluctuations, which provide quantitative descriptions of the mixing states of the solutions. The concentration dependence of the density fluctuations was investigated at 293 and 301 K for the mixtures without distinguishing the components and for the individual components ([P4444]CF3COO and water). A drastic change in the mixing state was observed for the solution when the critical point was approached.

Application of Lithium Attachment Mass Spectrometry for Knudsen Evaporation and Chemical Ionisation Mass Spectrometry (KEMS, CIMS)

NASA Astrophysics Data System (ADS)

Bannan, T.; Booth, M.; Benyezzar, M.; Bacak, A.; Alfarra, M. R. R.; Topping, D. O.; Percival, C.

2015-12-01

Lithium ion attachment mass spectrometry provides a non-specific, non-fragmenting and sensitive method for detection of volatile species in the gas phase. The design, manufacture, and results from lithium ion attachment ionisation sources for two mass spectrometry systems are presented. Trace gas analysis is investigated using a modified Chemical Ionization Mass Spectrometer (CIMS) and vapour pressure (VP) measurements using a modified Knudsen Effusion Mass Spectrometer (KEMS) are presented. The Li+ modified CIMS provided limits of detection of 4 ppt for acetone, 0.2 ppt for formic acid, 15 ppt for nitric acid and 120 ppt from ammonia. Despite improvements, the problem of burnout remained persistent. The Li+ CIMS would unlikely be suitable for field or aircraft work, but could be appropriate for certain lab applications. The KEMS currently utilizes an electron impact (EI) ionisation source which provides a highly sensitive source, with the drawback of fragmentation of ionized molecules (Booth et al., 2009). Using Li+ KEMS the VP of samples can be measured without fragmentation and can therefore be used to identify VPs of individual components in mixtures. The validity of using Li+ for determining the VP of mixtures was tested by making single component VP measurements, which showed good agreement with EI measurements of Poly ethylene glycol (PEG) 3 and PEG 4, both when individually measured and when mixed. The Li+ KEMS was then used to investigate a system of atmospheric relevance, α-pinene secondary organic aerosol, generated in a reaction chamber (Alfarra et al., 2012). The VPs of the individual components from this generated sample are within the range we expect for compounds capable of partitioning between the particle and gas phase of an aerosol (0.1-10-5 Pa). Li+ source has a calculated sensitivity approximately 75 times less than that of EI, but the lack of fragmentation using the Li+ source is a significant advantage.

Application of Lithium Attachment Mass Spectrometry for Knudsen Evaporation and Chemical Ionisation Mass Spectrometry (KEMS, CIMS)

NASA Astrophysics Data System (ADS)

Bannan, Thomas; Booth, A. Murray; Alfarra, Rami; Bacak, Asan; Pericval, Carl

2016-04-01

Lithium ion attachment mass spectrometry provides a non-specific, non-fragmenting and sensitive method for detection of volatile species in the gas phase. The design, manufacture, and results from lithium ion attachment ionisation sources for two mass spectrometry systems are presented. Trace gas analysis is investigated using a modified Chemical Ionization Mass Spectrometer (CIMS) and vapour pressure (VP) measurements using a modified Knudsen Effusion Mass Spectrometer (KEMS) are presented. The Li+ modified CIMS provided limits of detection of 4 ppt for acetone, 0.2 ppt for formic acid, 15 ppt for nitric acid and 120 ppt from ammonia. Despite improvements, the problem of burnout remained persistent. The Li+ CIMS would unlikely be suitable for field or aircraft work, but could be appropriate for certain lab applications. The KEMS currently utilizes an electron impact (EI) ionisation source which provides a highly sensitive source, with the drawback of fragmentation of ionized molecules (Booth et al., 2009). Using Li+ KEMS the VP of samples can be measured without fragmentation and can therefore be used to identify VPs of individual components in mixtures. The validity of using Li+ for determining the VP of mixtures was tested by making single component VP measurements, which showed good agreement with EI measurements of Poly ethylene glycol (PEG) 3 and PEG 4, both when individually measured and when mixed. The Li+ KEMS was then used to investigate a system of atmospheric relevance, α-pinene secondary organic aerosol, generated in a reaction chamber (Alfarra et al., 2012). The VPs of the individual components from this generated sample are within the range we expect for compounds capable of partitioning between the particle and gas phase of an aerosol (0.1-10-5 Pa). Li+ source has a calculated sensitivity approximately 75 times less than that of EI, but the lack of fragmentation using the Li+ source is a significant advantage.

Differential expression of hepatic genes with embryonic exposure to an environmentally relevant PCB mixture in Japanese quail (Coturnix japonica).

PubMed

Bohannon, Meredith E; Porter, Tom E; Lavoie, Emma T; Ottinger, Mary Ann

2018-06-22

The upper Hudson River was contaminated with polychlorinated biphenyls (PCB) Aroclor mixtures from the 1940s until the late 1970s. Several well-established biomarkers, such as induction of hepatic cytochrome P450 monooxygenases, were used to measure exposure to PCBs and similar contaminants in birds. In the present study, Japanese quail eggs were injected with a PCB mixture based upon a congener profile found in spotted sandpiper eggs at the upper Hudson River and subsequently, RNA was extracted from hatchling liver tissue for hybridization to a customized chicken cDNA microarray. Nominal concentrations of the mixture used for microarray hybridization were 0, 6, 12, or 49 μg/g egg. Hepatic gene expression profiles were analyzed using cluster and pathway analyses. Results showed potentially useful biomarkers of both exposure and effect attributed to PCB mixture. Biorag and Ingenuity Pathway Analysis® analyses revealed differentially expressed genes including those involved in glycolysis, xenobiotic metabolism, replication, protein degradation, and tumor regulation. These genes included cytochrome P450 1A5 (CYP1A5), cytochrome b5 (CYB5), NADH-cytochrome b5 reductase, glutathione S-transferase (GSTA), fructose bisphosphate aldolase (ALDOB), glycogen phosphorylase, carbonic anhydrase, and DNA topoisomerase II. CYP1A5, CYB5, GSTA, and ALDOB were chosen for quantitative real-time polymerase chain reaction confirmation, as these genes exhibited a clear dose response on the array. Data demonstrated that an initial transcriptional profile associated with an environmentally relevant PCB mixture in Japanese quail occurred.

Toward a scientific understanding of the effectiveness, material basis and prescription compatibility of a Chinese herbal formula Dan-hong injection

PubMed Central

Li, Panlin; Su, Weiwei; Yun, Sha; Liao, Yiqiu; Liao, Yinyin; Liu, Hong; Li, Peibo; Wang, Yonggang; Peng, Wei; Yao, Hongliang

2017-01-01

Since traditional Chinese medicine (TCM) is a complex mixture of multiple components, the application of methodologies for evaluating single-components Western medicine in TCM studies may have certain limitations. Appropriate strategies that recognize the integrality of TCM and connect to TCM theories remain to be developed. Here we use multiple unique approaches to study the scientific connotation of a TCM formula Dan-hong injection (DHI) without undermining its prescription integrity. The blood circulation improving and healing promoting effects of DHI were assessed by a qi stagnation blood stasis rat model and a mouse model of laser irradiation induced cerebral microvascular thrombosis. By UFLC-PDA-Triple Q-TOF-MS/MS and relevance analysis between chemical characters and biological effects, 82 chemical constituents and nine core components, whose blood circulation promoting effects were found comparable to that of whole DHI, were successfully identified. What’s more, the rationality of DHI prescription compatibility could be reflected not only in the maximum efficacy of the original ratio, but also in the interactions of compounds from different ingredient herbs, such as complementary activities and facilitating tissues distribution. This study provides scientific evidences in explanation of the clinical benefits of DHI, and also gives a good demonstration for the comprehensive evaluation of other TCM. PMID:28393856

Numerical investigation of spray ignition of a multi-component fuel surrogate

NASA Astrophysics Data System (ADS)

Backer, Lara; Narayanaswamy, Krithika; Pepiot, Perrine

2014-11-01

Simulating turbulent spray ignition, an important process in engine combustion, is challenging, since it combines the complexity of multi-scale, multiphase turbulent flow modeling with the need for an accurate description of chemical kinetics. In this work, we use direct numerical simulation to investigate the role of the evaporation model on the ignition characteristics of a multi-component fuel surrogate, injected as droplets in a turbulent environment. The fuel is represented as a mixture of several components, each one being representative of a different chemical class. A reduced kinetic scheme for the mixture is extracted from a well-validated detailed chemical mechanism, and integrated into the multiphase turbulent reactive flow solver NGA. Comparisons are made between a single-component evaporation model, in which the evaporating gas has the same composition as the liquid droplet, and a multi-component model, where component segregation does occur. In particular, the corresponding production of radical species, which are characteristic of the ignition of individual fuel components, is thoroughly analyzed.

A study of nonflammable ArCO 2-hydrocarbon gas mixtures for limited streamer tubes

NASA Astrophysics Data System (ADS)

Cartwright, S.; Schneekloth, U.; Alpat, B.; Artemi, C.; Battiston, R.; Bilei, G.; Italiani, M.; Pauluzzi, M.; Servoli, L.; Messner, R.; Wyss, J.; Zdarko, R.; Johnson, J.

1989-04-01

The gas mixtures generally used until now in limited streamer tube detectors (Ar+C 4H 10 or Ar+CO 2+C 5H 12) are very flammable when leaked into air. The safety issues are therefore very relevant for large-volume underground experiments. We have found a set of completely safe (i.e. nonflammable) ternary mixtures of the kind Ar + hydrocarbon + CO 2 containing less than ˜ 5% of Ar and less than ˜ 10% of hydrocarbon. We tested C 4H 10, C 5H 12 and C 6H 14 as quenching agents. The main characteristics of the various mixtures have been measured: singles (untriggered) counting rate versus high voltage and with different dead times, and average charge. The stability of these mixtures is good, and their spurious streamer activity is compared with the standard binary or ternary mixture. We studied in particular the combination Ar(2.5%) + C 4H 10(9.5%) + CO 2(88%). All the data suggest that this or a similar gas mixture can successfully replace standard flammable mixtures both in tracking devices and hadron calorimeters.

High variable mixture ratio oxygen/hydrogen engine

NASA Technical Reports Server (NTRS)

Erickson, C. M.; Tu, W. H.; Weiss, A. H.

1988-01-01

The ability of an O2/H2 engine to operate over a range of high-propellant mixture ratios was previously shown to be advantageous in single stage to orbit (SSTO) vehicles. The results are presented for the analysis of high-performance engine power cycles operating over propellant mixture ratio ranges of 12 to 6 and 9 to 6. A requirement to throttle up to 60 percent of nominal thrust was superimposed as a typical throttle range to limit vehicle acceleration as propellant is expended. The object of the analysis was to determine areas of concern relative to component and engine operability or potential hazards resulting from the operating requirements and ranges of conditions that derive from the overall engine requirements. The SSTO mission necessitates a high-performance, lightweight engine. Therefore, staged combustion power cycles employing either dual fuel-rich preburners or dual mixed (fuel-rich and oxygen-rich) preburners were examined. Engine mass flow and power balances were made and major component operating ranges were defined. Component size and arrangement were determined through engine layouts for one of the configurations evaluated. Each component is being examined to determine if there are areas of concern with respect to component efficiency, operability, reliability, or hazard. The effects of reducing the maximum chamber pressure were investigated for one of the cycles.

Optical Properties of Fluorescent Mixtures: Comparing Quantum Dots to Organic Dyes

ERIC Educational Resources Information Center

Hutchins, Benjamin M.; Morgan, Thomas T.; Ucak-Astarlioglu, Mine G.; Wlilliams, Mary Elizabeth

2007-01-01

The study describes and compares the size-dependent optical properties of organic dyes with those of semiconductor nanocrystals or quantum dots (QDs). The analysis shows that mixtures of QDs contain emission colors that are sum of the individual QD components.

Effects of Photochemically-Aged Atmospheres on Allergic Responses in Mice

EPA Science Inventory

Although air pollution is a complex mixture consisting of multiple gaseous and particulate components, current regulations and research approaches often focus on single pollutants. To better assess the impact of air pollution mixtures on respiratory health, we investigated the ef...

THE GENOTOXICITY OF PRIORITY POLYCYCLIC AROMATIC HYDROCARBONS IN COMPLEX MIXTURES

EPA Science Inventory

Risk assessment of complex environmental samples suffers from difficulty in identifying toxic components, inadequacy of available toxicity data, and a paucity of knowledge about the behavior of geno(toxic) substances in complex mixtures. Lack of information about the behavior of ...

Pulmonary toxicity of components of textile paint linked to the Ardystil syndrome: intratracheal administration in hamsters.

PubMed Central

Clottens, F L; Verbeken, E K; Demedts, M; Nemery, B

1997-01-01

OBJECTIVES: It was hypothesised from an epidemiological investigation that a formula change from Acramin FWR (a polyurea) to Acramin FWN (a polyamide-amine) had led to severe pulmonary disease in textile printing sprayers in SPAIN AND ALGERIA. To verify this, the pulmonary toxicity of the components of the paint systems involved was assessed in experimental animals. METHODS: Individual components and relevant mixtures, diluted in phosphate buttered saline, were given by intratracheal instillation of 2 ml/kg to hamsters. Pulmonary toxicity was assessed on days 3, 7, 14, 28, and 92 after a single intratracheal instillation, by histology and by measuring wet and dry lung weight, protein concentration, the activities of lactate dehydrogenase, alkaline phosphatase, beta-N-acetyl-glucosaminidase, and gamma-glutamyltransferase, inflammatory cell number and distribution in bronchoalveolar lavage fluid (BALF), and hydroxyproline content in dried lung tissue. RESULTS: Based on the doses that killed 50% of the animals (LD50s), the various components were found to be 10 to 1250 times more toxic when given intratracheally than when given orally (according to reported oral LD50s in rats). Acramin FWN, Acramin FWR, Acrafix FHN, or their mixtures caused lung damage. Protein concentration, enzyme activities, total cell number, and percentage of polymorphonuclear neutrophils were increased in BALF during the first week after intratracheal instillation. Lung weights remained high for at least a month. Histology showed inflammatory cell infiltration and subsequent fibrosis with collagen deposition. This finding was confirmed by an increased hydroxyproline content in dried lung tissue. Acramoll W did not show toxic effects. CONCLUSIONS: The study suggests that there is no major difference, in hamsters, between the acute intratracheal toxicity of Acramin FWR and that of Acramin FWN. Consequently, there is no simple toxicological explanation for the epidemiological hypothesis. However, the pulmonary toxicity of these non-irritant polymeric compounds is surprisingly high. The Ardystil disaster and these results should serve as a strong warning that conventional toxicity testing of chemicals does not necessarily protect workers against respiratory toxicity. Images Figure 4 PMID:9245943

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R.; Torczynski, John R.; Brady, Patrick V.; Gallis, Michail; Brooks, Carlton F.

2014-06-17

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

Effect of Substrate Wetting on the Morphology and Dynamics of Phase Separating Multi-Component Mixture

NASA Astrophysics Data System (ADS)

Goyal, Abheeti; Toschi, Federico; van der Schoot, Paul

2017-11-01

We study the morphological evolution and dynamics of phase separation of multi-component mixture in thin film constrained by a substrate. Specifically, we have explored the surface-directed spinodal decomposition of multicomponent mixture numerically by Free Energy Lattice Boltzmann (LB) simulations. The distinguishing feature of this model over the Shan-Chen (SC) model is that we have explicit and independent control over the free energy functional and EoS of the system. This vastly expands the ambit of physical systems that can be realistically simulated by LB simulations. We investigate the effect of composition, film thickness and substrate wetting on the phase morphology and the mechanism of growth in the vicinity of the substrate. The phase morphology and averaged size in the vicinity of the substrate fluctuate greatly due to the wetting of the substrate in both the parallel and perpendicular directions. Additionally, we also describe how the model presented here can be extended to include an arbitrary number of fluid components.

[Theoretical modeling and experimental research on direct compaction characteristics of multi-component pharmaceutical powders based on the Kawakita equation].

PubMed

Si, Guo-Ning; Chen, Lan; Li, Bao-Guo

2014-04-01

Base on the Kawakita powder compression equation, a general theoretical model for predicting the compression characteristics of multi-components pharmaceutical powders with different mass ratios was developed. The uniaxial flat-face compression tests of powder lactose, starch and microcrystalline cellulose were carried out, separately. Therefore, the Kawakita equation parameters of the powder materials were obtained. The uniaxial flat-face compression tests of the powder mixtures of lactose, starch, microcrystalline cellulose and sodium stearyl fumarate with five mass ratios were conducted, through which, the correlation between mixture density and loading pressure and the Kawakita equation curves were obtained. Finally, the theoretical prediction values were compared with experimental results. The analysis showed that the errors in predicting mixture densities were less than 5.0% and the errors of Kawakita vertical coordinate were within 4.6%, which indicated that the theoretical model could be used to predict the direct compaction characteristics of multi-component pharmaceutical powders.

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R; Torczynski, John R; Brady, Patrick V; Gallis, Michail; Brooks, Carlton F

2013-09-17

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

Process and apparatus for separation of components of a gas stream

DOEpatents

Bryan, Charles R; Torczynski, John R; Brady, Patrick V; Gallis, Michail; Brooks, Carlton F

2013-11-19

A process and apparatus for separating a gas mixture comprising providing a slot in a gas separation channel (conceptualized as a laterally elongated Clusius-Dickel column), having a length through which a net cross-flow of the gas mixture may be established; applying a higher temperature to one side of the channel and a lower temperature on an opposite side of the channel thereby causing thermal-diffusion and buoyant-convection flow to occur in the slot; and establishing a net cross-flow of a gas mixture comprising at least one higher density gas component and at least one lower density gas component along the length of the slot, wherein the cross-flow causes, in combination with the convection flow, a spiraling flow in the slot; and wherein the spiral flow causes an increasing amount of separation of the higher density gas from the lower density gas along the length of the channel. The process may use one or more slots and/or channels.

General Blending Models for Data From Mixture Experiments

PubMed Central

Brown, L.; Donev, A. N.; Bissett, A. C.

2015-01-01

We propose a new class of models providing a powerful unification and extension of existing statistical methodology for analysis of data obtained in mixture experiments. These models, which integrate models proposed by Scheffé and Becker, extend considerably the range of mixture component effects that may be described. They become complex when the studied phenomenon requires it, but remain simple whenever possible. This article has supplementary material online. PMID:26681812

Diffusion method of seperating gaseous mixtures

DOEpatents

Pontius, Rex B.

1976-01-01

A method of effecting a relatively large change in the relative concentrations of the components of a gaseous mixture by diffusion which comprises separating the mixture into heavier and lighter portions according to major fraction mass recycle procedure, further separating the heavier portions into still heavier subportions according to a major fraction mass recycle procedure, and further separating the lighter portions into still lighter subportions according to a major fraction equilibrium recycle procedure.

Approximation of the breast height diameter distribution of two-cohort stands by mixture models III Kernel density estimators vs mixture models

Treesearch

Rafal Podlaski; Francis A. Roesch

2014-01-01

Two-component mixtures of either the Weibull distribution or the gamma distribution and the kernel density estimator were used for describing the diameter at breast height (dbh) empirical distributions of two-cohort stands. The data consisted of study plots from the Å wietokrzyski National Park (central Poland) and areas close to and including the North Carolina section...

DOSY Analysis of Micromolar Analytes: Resolving Dilute Mixtures by SABRE Hyperpolarization.

PubMed

Reile, Indrek; Aspers, Ruud L E G; Tyburn, Jean-Max; Kempf, James G; Feiters, Martin C; Rutjes, Floris P J T; Tessari, Marco

2017-07-24

DOSY is an NMR spectroscopy technique that resolves resonances according to the analytes' diffusion coefficients. It has found use in correlating NMR signals and estimating the number of components in mixtures. Applications of DOSY in dilute mixtures are, however, held back by excessively long measurement times. We demonstrate herein, how the enhanced NMR sensitivity provided by SABRE hyperpolarization allows DOSY analysis of low-micromolar mixtures, thus reducing the concentration requirements by at least 100-fold. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of the Structure of a Solid-Fuel Mixture on the Thermal Efficiency of the Combustion Chamber of an Engine System

NASA Astrophysics Data System (ADS)

Futko, S. I.; Koznacheev, I. A.; Ermolaeva, E. M.

2014-11-01

On the basis of thermodynamic calculations, the features of the combustion of a solid-fuel mixture based on the glycidyl azide polymer were investigated, the thermal cycle of the combustion chamber of a model engine system was analyzed, and the efficiency of this chamber was determined for a wide range of pressures in it and different ratios between the components of the combustible mixture. It was established that, when the pressure in the combustion chamber of an engine system increases, two maxima arise successively on the dependence of the thermal efficiency of the chamber on the weight fractions of the components of the combustible mixture and that the first maximum shifts to the side of smaller concentrations of the glycidyl azide polymer with increase in the pressure in the chamber; the position of the second maximum is independent of this pressure, coincides with the minimum on the dependence of the rate of combustion of the mixture, and corresponds to the point of its structural phase transition at which the mole fractions of the carbon and oxygen atoms in the mixture are equal. The results obtained were interpreted on the basis of the Le-Chatelier principle.

Phase equillibria and solidification behaviour in the vanillin- p-anisidine system

NASA Astrophysics Data System (ADS)

Singh, N. B.; Das, S. S.; Gupta, Preeti; Dwivedi, M. K.

2008-12-01

Phase diagram of the vanillin- p-anisidine system has been studied by the thaw melt method. Congruent melting-type phase diagram exhibiting two eutectic points was obtained. Vanillin and p-anisidine react in 1:1 M ratio and form N-(4-methoxy phenyl)-4-hydroxy-3-methoxy phenyl methanimine (NHM) and water. Heats of fusion of pure components and the eutectic mixtures ( E1 and E2) were obtained from DSC studies. Jackson's roughness parameters ( α) were calculated. Excess Gibbs free energy ( GE), excess entropy ( SE) and excess enthalpy ( HE) of mixing of pre-, post- and eutectic mixtures were also calculated by using activity coefficient data. Linear velocities of solidification of components and eutectic mixtures were determined at different undercoolings. The values of excess thermodynamic functions and linear velocity data have indicated the non-ideal nature of the eutectic mixtures. Interaction energies in the gaseous state, calculated from computer simulation, have also indicated that the eutectics are non-ideal mixtures. Microstructural studies of vanillin, p-anisidine and NHM show the formation of broken lamellar type structures. However, for the eutectic E1, an irregular type and for the eutectic E2, a lamellar type structures were obtained. The effect of impurity on the microstructures of eutectic mixtures was also studied.

Larval aquatic insect responses to cadmium and zinc in experimental streams.

PubMed

Mebane, Christopher A; Schmidt, Travis S; Balistrieri, Laurie S

2017-03-01

To evaluate the risks of metal mixture effects to natural stream communities under ecologically relevant conditions, the authors conducted 30-d tests with benthic macroinvertebrates exposed to cadmium (Cd) and zinc (Zn) in experimental streams. The simultaneous exposures were with Cd and Zn singly and with Cd+Zn mixtures at environmentally relevant ratios. The tests produced concentration-response patterns that for individual taxa were interpreted in the same manner as classic single-species toxicity tests and for community metrics such as taxa richness and mayfly (Ephemeroptera) abundance were interpreted in the same manner as with stream survey data. Effect concentrations from the experimental stream exposures were usually 2 to 3 orders of magnitude lower than those from classic single-species tests. Relative to a response addition model, which assumes that the joint toxicity of the mixtures can be predicted from the product of their responses to individual toxicants, the Cd+Zn mixtures generally showed slightly less than additive toxicity. The authors applied a modeling approach called Tox to explore the mixture toxicity results and to relate the experimental stream results to field data. The approach predicts the accumulation of toxicants (hydrogen, Cd, and Zn) on organisms using a 2-pK a bidentate model that defines interactions between dissolved cations and biological receptors (biotic ligands) and relates that accumulation through a logistic equation to biological response. The Tox modeling was able to predict Cd+Zn mixture responses from the single-metal exposures as well as responses from field data. The similarity of response patterns between the 30-d experimental stream tests and field data supports the environmental relevance of testing aquatic insects in experimental streams. Environ Toxicol Chem 2017;36:749-762. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.

COMPARING ENVIRONMENTALLY RELEVANT PCBS TO TCDD

EPA Science Inventory

COMPARING ENVIRONMENTALLY RELEVANT PCBS TO TCDD. D E Burgin1, J J Diliberto2 and L S Birnbaum3.1UNC, Chapel Hill, NC, USA; 2USEPA/ORD/NHEERL, ETD, RTP, NC, USA

Environmental exposures to 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) always occur as part of a complex mixture. ...

Optimization of natural lipstick formulation based on pitaya (Hylocereus polyrhizus) seed oil using D-optimal mixture experimental design.

PubMed

Kamairudin, Norsuhaili; Gani, Siti Salwa Abd; Masoumi, Hamid Reza Fard; Hashim, Puziah

2014-10-16

The D-optimal mixture experimental design was employed to optimize the melting point of natural lipstick based on pitaya (Hylocereus polyrhizus) seed oil. The influence of the main lipstick components-pitaya seed oil (10%-25% w/w), virgin coconut oil (25%-45% w/w), beeswax (5%-25% w/w), candelilla wax (1%-5% w/w) and carnauba wax (1%-5% w/w)-were investigated with respect to the melting point properties of the lipstick formulation. The D-optimal mixture experimental design was applied to optimize the properties of lipstick by focusing on the melting point with respect to the above influencing components. The D-optimal mixture design analysis showed that the variation in the response (melting point) could be depicted as a quadratic function of the main components of the lipstick. The best combination of each significant factor determined by the D-optimal mixture design was established to be pitaya seed oil (25% w/w), virgin coconut oil (37% w/w), beeswax (17% w/w), candelilla wax (2% w/w) and carnauba wax (2% w/w). With respect to these factors, the 46.0 °C melting point property was observed experimentally, similar to the theoretical prediction of 46.5 °C. Carnauba wax is the most influential factor on this response (melting point) with its function being with respect to heat endurance. The quadratic polynomial model sufficiently fit the experimental data.

Colloidal properties of single component naphthenic acids and complex naphthenic acid mixtures.

PubMed

Mohamed, Mohamed H; Wilson, Lee D; Peru, Kerry M; Headley, John V

2013-04-01

Tensiometry was used to provide estimates of the critical micelle concentration (cmc) values for three sources of naphthenic acids (NAs) and three examples of single component NAs (S1-S3) in aqueous solution at pH 10.5 and 295 K. Two commercially available mixtures of NAs and an industrially derived mixture of NAs obtained from Alberta oil sands process water (OSPW) were investigated. The three examples of single component NAs (C(n)H(2n+z)O2) were chosen with variable z-series to represent chemical structures with 0-2 rings, as follows: 2-hexyldecanoic acid (z=0; S1), trans-4-pentylcyclohexanecarboxylic acid (z=-2; S2) and dicyclohexylacetic acid (z=-4; S3). The estimated cmc values for S1 (35.6 μM), S2 (0.545 mM), and S3 (4.71 mM) vary over a wide range according to their relative lipophile characteristics of each carboxylate anion. The cmc values for the three complex mixtures of NAs were evaluated. Two disctinct cmc values were observed (second listed in brackets) as follows: Commercial sample 1; 50.9 μM (109 μM), Commercial sample 2; 22.3 μM (52.2 μM), and Alberta derived OSPW; 154 μM (417 μM). These results provide strong support favouring two general classes of NAs in the mixtures investigated with distinct cmc values. We propose that the two groups may be linked to a recalcitrant fraction with a relatively large range of cmc values (52.2-417 μM) and a readily biodegradable fraction with a relatively low range of cmc values (22.3-154 μM) depending on the source of NAs in a given mixture. Copyright © 2013 Elsevier Inc. All rights reserved.

Enabling the identification, quantification, and characterization of organics in complex mixtures to understand atmospheric aerosols

NASA Astrophysics Data System (ADS)

Isaacman, Gabriel Avram

Particles in the atmosphere are known to have negative health effects and important but highly uncertain impacts on global and regional climate. A majority of this particulate matter is formed through atmospheric oxidation of naturally and anthropogenically emitted gases to yield highly oxygenated secondary organic aerosol (SOA), an amalgamation of thousands of individual chemical compounds. However, comprehensive analysis of SOA composition has been stymied by its complexity and lack of available measurement techniques. In this work, novel instrumentation, analysis methods, and conceptual frameworks are introduced for chemically characterizing atmospherically relevant mixtures and ambient aerosols, providing a fundamentally new level of detailed knowledge on their structures, chemical properties, and identification of their components. This chemical information is used to gain insights into the formation, transformation and oxidation of organic aerosols. Biogenic and anthropogenic mixtures are observed in this work to yield incredible complexity upon oxidation, producing over 100 separable compounds from a single precursor. As a first step toward unraveling this complexity, a method was developed for measuring the polarity and volatility of individual compounds in a complex mixture using two-dimensional gas chromatography, which is demonstrated in Chapter 2 for describing the oxidation of SOA formed from a biogenic compound (longifolene: C15H24). Several major products and tens of substantial minor products were produced, but none could be identified by traditional methods or have ever been isolated and studied in the laboratory. A major realization of this work was that soft ionization mass spectrometry could be used to identify the molecular mass and formula of these unidentified compounds, a major step toward a comprehensive description of complex mixtures. This was achieved by coupling gas chromatography to high resolution time-of-flight mass spectrometry with vacuum ultraviolet (VUV) photo-ionization. Chapters 3 and 4 describe this new analytical technique and its initial application to determine the structures of unknown compounds and formerly unresolvable mixtures, including a complete description of the chemical composition of two common petroleum products related to anthropogenic emissions: diesel fuel and motor oil. The distribution of hydrocarbon isomers in these mixtures - found to be mostly of branched, cyclic, and saturated -- is described with unprecedented detail. Instead of measuring average bulk aerosol properties, the methods developed and applied in this work directly measure the polarity, volatility, and structure of individual components to allow a mechanistic understanding of oxidation processes. Novel characterizations of these complex mixtures are used to elucidate the role of structure and functionality in particle-phase oxidation, including in Chapter 4 the first measurements of relative reaction rates in a complex hydrocarbon particle. Molecular structure is observed to influence particle-phase oxidation in unexpected and important ways, with cyclization decreasing reaction rates by ~30% and branching increasing reaction rates by ~20-50%. The observed structural dependence is proposed to result in compositional changes in anthropogenic organic aerosol downwind of urban areas, which has been confirmed in subsequent work by applying the techniques described here. Measurement of organic aerosol components is extended to ambient environments through the development of instrumentation with the unprecedented capability to measure hourly concentrations and gas/particle partitioning of individual highly oxygenated organic compounds in the atmosphere. Chapters 5 and 6 describe development of new procedures and hardware for the calibration and analysis of oxygenates using the Semi-Volatile Thermal desorption Aerosol Gas chromatograph (SV-TAG), a custom instrument for in situ quantification of gas- and particle-phase organic compounds in the atmosphere. High time resolution measurement of oxygenated compounds is achieved through a reproducible and quantitative methodology for in situ "derivatization" -- replacing highly polar functional groups that cannot be analyzed by traditional gas chromatography with less polar groups. Implementation of a two-channel sampling system for the simultaneous collection of particle-phase and total gas-plus-particle phase samples allows for the first direct measurements of gas/particle partitioning in the atmosphere, significantly advancing the study of atmospheric composition and variability, as well as the processes governing condensation and re-volatilization. This work presents the first in situ measurements of a large suite of highly oxygenated biogenic oxidation products in both the gas- and particle-phase. Isoprene, the most ubiquitous biogenic emission, oxidizes to form 2-methyltetrols and C5 alkene triols, while α-pinene, the most common monoterpene, forms pinic, pinonic, hydroxyglutaric, and other acids. These compounds are reported in Chapter 7 with unprecedented time resolution and are shown for the first time to have a large gas-phase component, contrary to typical assumptions. Hourly comparisons of these products with anthropogenic aerosol components elucidate the interaction of human and natural emissions at two rural sites: the southeastern, U.S. and Amazonia, Brazil. Anthropogenic influence on SOA formation is proposed to occur through the increase in liquid water caused by anthropogenic sulfate. Furthermore, these unparalleled observations of gas/particle partitioning of biogenic oxidation products demonstrate that partitioning of oxygenates is unexpectedly independent of volatility: many volatile, highly oxygenated compounds have a large particle-phase component that is poorly described by traditional models. These novel conclusions are reached in part by applying the new frameworks developed in previous chapters to understand the properties of unidentified compounds, demonstrating the importance of detailed characterization of atmospheric organic mixtures. Comprehensive analysis of anthropogenic and biogenic emissions and oxidation product mixtures is coupled in this work with high time-resolution measurement of individual organic components to yield significant insights into the transformations of organic aerosols. Oxidation chemistry is observed in both laboratory and field settings to depend on molecular properties, volatility, and atmospheric composition. However, this work demonstrates that these complex processes can be understood through the quantification of individual known and unidentified compounds, combined with their classification into descriptive frameworks.

A numerical study of blood flow using mixture theory

PubMed Central

Wu, Wei-Tao; Aubry, Nadine; Massoudi, Mehrdad; Kim, Jeongho; Antaki, James F.

2014-01-01

In this paper, we consider the two dimensional flow of blood in a rectangular microfluidic channel. We use Mixture Theory to treat this problem as a two-component system: One component is the red blood cells (RBCs) modeled as a generalized Reiner–Rivlin type fluid, which considers the effects of volume fraction (hematocrit) and influence of shear rate upon viscosity. The other component, plasma, is assumed to behave as a linear viscous fluid. A CFD solver based on OpenFOAM® was developed and employed to simulate a specific problem, namely blood flow in a two dimensional micro-channel, is studied. Finally to better understand this two-component flow system and the effects of the different parameters, the equations are made dimensionless and a parametric study is performed. PMID:24791016

A numerical study of blood flow using mixture theory.

PubMed

Wu, Wei-Tao; Aubry, Nadine; Massoudi, Mehrdad; Kim, Jeongho; Antaki, James F

2014-03-01

In this paper, we consider the two dimensional flow of blood in a rectangular microfluidic channel. We use Mixture Theory to treat this problem as a two-component system: One component is the red blood cells (RBCs) modeled as a generalized Reiner-Rivlin type fluid, which considers the effects of volume fraction (hematocrit) and influence of shear rate upon viscosity. The other component, plasma, is assumed to behave as a linear viscous fluid. A CFD solver based on OpenFOAM ® was developed and employed to simulate a specific problem, namely blood flow in a two dimensional micro-channel, is studied. Finally to better understand this two-component flow system and the effects of the different parameters, the equations are made dimensionless and a parametric study is performed.

Collective modes across the soliton-droplet crossover in binary Bose mixtures

NASA Astrophysics Data System (ADS)

Cappellaro, Alberto; Macrı, Tommaso; Salasnich, Luca

2018-05-01

We study the collective modes of a binary Bose mixture across the soliton to droplet crossover in a quasi-one-dimensional waveguide with a beyond-mean-field equation of state and a variational Gaussian ansatz for the scalar bosonic field of the corresponding effective action. We observe a sharp difference in the collective modes in the two regimes. Within the soliton regime, modes vary smoothly upon the variation of particle number or interaction strength. On the droplet side, collective modes are inhibited by the emission of particles. This mechanism turns out to be dominant for a wide range of particle numbers and interactions. In a small window of particle number range and for intermediate interactions, we find that monopole frequency is likely to be observed. We focus on the spin-dipole modes for the case of equal intraspecies interactions and equal equilibrium particle numbers in the presence of a weak longitudinal confinement. We find that such modes might be unobservable in the real-time dynamics close to the equilibrium as their frequency is higher than the particle emission spectrum by at least one order of magnitude in the droplet phase. Our results are relevant for experiments with two-component Bose-Einstein condensates for which we provide realistic parameters.

Development of a Scale-up Tool for Pervaporation Processes

PubMed Central

Thiess, Holger; Strube, Jochen

2018-01-01

In this study, an engineering tool for the design and optimization of pervaporation processes is developed based on physico-chemical modelling coupled with laboratory/mini-plant experiments. The model incorporates the solution-diffusion-mechanism, polarization effects (concentration and temperature), axial dispersion, pressure drop and the temperature drop in the feed channel due to vaporization of the permeating components. The permeance, being the key model parameter, was determined via dehydration experiments on a mini-plant scale for the binary mixtures ethanol/water and ethyl acetate/water. A second set of experimental data was utilized for the validation of the model for two chemical systems. The industrially relevant ternary mixture, ethanol/ethyl acetate/water, was investigated close to its azeotropic point and compared to a simulation conducted with the determined binary permeance data. Experimental and simulation data proved to agree very well for the investigated process conditions. In order to test the scalability of the developed engineering tool, large-scale data from an industrial pervaporation plant used for the dehydration of ethanol was compared to a process simulation conducted with the validated physico-chemical model. Since the membranes employed in both mini-plant and industrial scale were of the same type, the permeance data could be transferred. The comparison of the measured and simulated data proved the scalability of the derived model. PMID:29342956

Chemical Transformations in Proto-Cytoplasmic Media. Phosphorus Coupling in the Silica Hydrogel Phase

PubMed Central

Gorrell, Ian B.; Henderson, Timothy W.; Albdeery, Kamal; Savage, Philip M.; Kee, Terence P.

2017-01-01

It has been proposed that prebiotic chemical studies on the emergence of primitive life would be most relevant when performed in a hydrogel, rather than an aqueous, environment. In this paper we describe the ambient temperature coupling of phosphorus oxyacids [Pi] mediated by Fe(II) under aerobic conditions within a silica hydrogel (SHG) environment. We have chosen to examine SHGs as they have considerable geological precedence as key phases in silicification en route to rock formation. Following a description of the preparation and characterization studies on our SHG formulations, coupling experiments between Pi species are described across multiple permutations of (i) Pi compound; (ii) gel formulation; (iii) metal salt additive; and (iv) pH-modifying agent. The results suggest that successful Pi coupling, indicated by observation of pyrophosphate [PPi(V)] via 31P-NMR spectroscopy, takes place when the following components are present: (i) a mixture of mixture of Pi(III) and Pi(V) or pure PPi(III– V); (ii) Fe(II); (iii) acetic or formic acid (not hydrochloric acid); (iv) aerobic conditions or the presence of H2O2 as an oxidant; and (v) the presence of a gel system. On the basis of these, and aqueous control reactions, we suggest mechanistic possibilities. PMID:29156594

A comparison of spectral mixture analysis an NDVI for ascertaining ecological variables

NASA Technical Reports Server (NTRS)

Wessman, Carol A.; Bateson, C. Ann; Curtiss, Brian; Benning, Tracy L.

1993-01-01

In this study, we compare the performance of spectral mixture analysis to the Normalized Difference Vegetation Index (NDVI) in detecting change in a grassland across topographically-induced nutrient gradients and different management schemes. The Konza Prairie Research Natural Area, Kansas, is a relatively homogeneous tallgrass prairie in which change in vegetation productivity occurs with respect to topographic positions in each watershed. The area is the site of long-term studies of the influence of fire and grazing on tallgrass production and was the site of the First ISLSCP (International Satellite Land Surface Climatology Project) Field Experiment (FIFE) from 1987 to 1989. Vegetation indices such as NDVI are commonly used with imagery collected in few (less than 10) spectral bands. However, the use of only two bands (e.g. NDVI) does not adequately account for the complex of signals making up most surface reflectance. Influences from background spectral variation and spatial heterogeneity may confound the direct relationship with biological or biophysical variables. High dimensional multispectral data allows for the application position of techniques such as derivative analysis and spectral curve fitting, thereby increasing the probability of successfully modeling the reflectance from mixed surfaces. The higher number of bands permits unmixing of a greater number of surface components, separating the vegetation signal for further analyses relevant to biological variables.

Efficient and robust relaxation procedures for multi-component mixtures including phase transition

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

Han, Ee, E-mail: eehan@math.uni-bremen.de; Hantke, Maren, E-mail: maren.hantke@ovgu.de; Müller, Siegfried, E-mail: mueller@igpm.rwth-aachen.de

We consider a thermodynamic consistent multi-component model in multi-dimensions that is a generalization of the classical two-phase flow model of Baer and Nunziato. The exchange of mass, momentum and energy between the phases is described by additional source terms. Typically these terms are handled by relaxation procedures. Available relaxation procedures suffer from efficiency and robustness resulting in very costly computations that in general only allow for one-dimensional computations. Therefore we focus on the development of new efficient and robust numerical methods for relaxation processes. We derive exact procedures to determine mechanical and thermal equilibrium states. Further we introduce a novelmore » iterative method to treat the mass transfer for a three component mixture. All new procedures can be extended to an arbitrary number of inert ideal gases. We prove existence, uniqueness and physical admissibility of the resulting states and convergence of our new procedures. Efficiency and robustness of the procedures are verified by means of numerical computations in one and two space dimensions. - Highlights: • We develop novel relaxation procedures for a generalized, thermodynamically consistent Baer–Nunziato type model. • Exact procedures for mechanical and thermal relaxation procedures avoid artificial parameters. • Existence, uniqueness and physical admissibility of the equilibrium states are proven for special mixtures. • A novel iterative method for mass transfer is introduced for a three component mixture providing a unique and admissible equilibrium state.« less

The influence of reactive side products on the electrooxidation of methanol--a combined in situ infrared spectroscopy and online mass spectrometry study.

PubMed

Reichert, R; Schnaidt, J; Jusys, Z; Behm, R J

2014-07-21

Aiming at a better understanding of the impact of reaction intermediates and reactive side products on electrocatalytic reactions under conditions characteristic for technical applications, i.e., at high reactant conversions, we have investigated the electrooxidation of methanol on a Pt film electrode in mixtures containing defined concentrations of the reaction intermediates formaldehyde or formic acid. Employing simultaneous in situ infrared spectroscopy and online mass spectrometry in parallel to voltammetric measurements, we examined the effects of the latter molecules on the adlayer build-up and composition and on the formation of volatile reaction products CO2 and methylformate, as well as on the overall reaction rate. To assess the individual contributions of each component, we used isotope labeling techniques, where one of the two C1 components in the mixtures of methanol with either formaldehyde or formic acid was (13)C-labeled. The data reveal pronounced effects of the additional components formaldehyde and formic acid on the reaction, although their concentration was much lower (10%) than that of the main reactant methanol. Most important, the overall Faradaic current responses and the amounts of CO2 formed upon oxidation of the mixtures are always lower than the sums of the contributions from the individual components, indicative of a non-additive behavior of both Faradaic current and CO2 formation in the mixtures. Mechanistic reasons and consequences for reactions in a technical reactor, with high reactant conversion, are discussed.

Innovative aspects of protein stability in ionic liquid mixtures.

PubMed

Kumar, Awanish; Venkatesu, Pannuru

2018-06-01

Mixtures of ionic liquids (ILs) have attracted our attention because of their extraordinary performances in extraction technologies and in absorbing large amount of CO 2 gas. It has been observed that when two or more ILs are mixed in different proportions, a new solvent is obtained which is much better than that of each component of ILs from which the mixture is obtained. Within a mixture of ILs, several unidentified interactions occur among several ions which give rise to unique solvent properties to the mixture. Herein, in this review, we have highlighted the utilization of the advantageous properties of the IL mixtures in protein stability studies. This approach is exceptional and opens new directions to the use of ILs in biotechnology.

Near azeotropic mixture substitute

NASA Technical Reports Server (NTRS)

Jones, Jack A. (Inventor)

1996-01-01

The present invention comprises a refrigerant mixture consisting of a first mole fraction of 1,1,1,2-tetrafluoroethane (R134a) and a second mole fraction of a component selected from the group consisting of a mixture of CHClFCF.sub.3 (R124) and CH.sub.3 CClF.sub.2 (R142b); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CHClFCF.sub.3 (R124); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CH.sub.3 CClF.sub.2 (R142b); and a mixture of CHClFCF.sub.3 (R124), CH.sub.3 CClF.sub.2 (R142b) and CHF.sub.2 CH.sub.3 (R152a).

GENPLAT: an Automated Platform for Biomass Enzyme Discovery and Cocktail Optimization

PubMed Central

Walton, Jonathan; Banerjee, Goutami; Car, Suzana

2011-01-01

The high cost of enzymes for biomass deconstruction is a major impediment to the economic conversion of lignocellulosic feedstocks to liquid transportation fuels such as ethanol. We have developed an integrated high throughput platform, called GENPLAT, for the discovery and development of novel enzymes and enzyme cocktails for the release of sugars from diverse pretreatment/biomass combinations. GENPLAT comprises four elements: individual pure enzymes, statistical design of experiments, robotic pipeting of biomass slurries and enzymes, and automated colorimeteric determination of released Glc and Xyl. Individual enzymes are produced by expression in Pichia pastoris or Trichoderma reesei, or by chromatographic purification from commercial cocktails or from extracts of novel microorganisms. Simplex lattice (fractional factorial) mixture models are designed using commercial Design of Experiment statistical software. Enzyme mixtures of high complexity are constructed using robotic pipeting into a 96-well format. The measurement of released Glc and Xyl is automated using enzyme-linked colorimetric assays. Optimized enzyme mixtures containing as many as 16 components have been tested on a variety of feedstock and pretreatment combinations. GENPLAT is adaptable to mixtures of pure enzymes, mixtures of commercial products (e.g., Accellerase 1000 and Novozyme 188), extracts of novel microbes, or combinations thereof. To make and test mixtures of ˜10 pure enzymes requires less than 100 μg of each protein and fewer than 100 total reactions, when operated at a final total loading of 15 mg protein/g glucan. We use enzymes from several sources. Enzymes can be purified from natural sources such as fungal cultures (e.g., Aspergillus niger, Cochliobolus carbonum, and Galerina marginata), or they can be made by expression of the encoding genes (obtained from the increasing number of microbial genome sequences) in hosts such as E. coli, Pichia pastoris, or a filamentous fungus such as T. reesei. Proteins can also be purified from commercial enzyme cocktails (e.g., Multifect Xylanase, Novozyme 188). An increasing number of pure enzymes, including glycosyl hydrolases, cell wall-active esterases, proteases, and lyases, are available from commercial sources, e.g., Megazyme, Inc. (www.megazyme.com), NZYTech (www.nzytech.com), and PROZOMIX (www.prozomix.com). Design-Expert software (Stat-Ease, Inc.) is used to create simplex-lattice designs and to analyze responses (in this case, Glc and Xyl release). Mixtures contain 4-20 components, which can vary in proportion between 0 and 100%. Assay points typically include the extreme vertices with a sufficient number of intervening points to generate a valid model. In the terminology of experimental design, most of our studies are "mixture" experiments, meaning that the sum of all components adds to a total fixed protein loading (expressed as mg/g glucan). The number of mixtures in the simplex-lattice depends on both the number of components in the mixture and the degree of polynomial (quadratic or cubic). For example, a 6-component experiment will entail 63 separate reactions with an augmented special cubic model, which can detect three-way interactions, whereas only 23 individual reactions are necessary with an augmented quadratic model. For mixtures containing more than eight components, a quadratic experimental design is more practical, and in our experience such models are usually statistically valid. All enzyme loadings are expressed as a percentage of the final total loading (which for our experiments is typically 15 mg protein/g glucan). For "core" enzymes, the lower percentage limit is set to 5%. This limit was derived from our experience in which yields of Glc and/or Xyl were very low if any core enzyme was present at 0%. Poor models result from too many samples showing very low Glc or Xyl yields. Setting a lower limit in turn determines an upper limit. That is, for a six-component experiment, if the lower limit for each single component is set to 5%, then the upper limit of each single component will be 75%. The lower limits of all other enzymes considered as "accessory" are set to 0%. "Core" and "accessory" are somewhat arbitrary designations and will differ depending on the substrate, but in our studies the core enzymes for release of Glc from corn stover comprise the following enzymes from T. reesei: CBH1 (also known as Cel7A), CBH2 (Cel6A), EG1(Cel7B), BG (β-glucosidase), EX3 (endo-β1,4-xylanase, GH10), and BX (β-xylosidase). PMID:22042431

GENPLAT: an automated platform for biomass enzyme discovery and cocktail optimization.

PubMed

Walton, Jonathan; Banerjee, Goutami; Car, Suzana

2011-10-24

The high cost of enzymes for biomass deconstruction is a major impediment to the economic conversion of lignocellulosic feedstocks to liquid transportation fuels such as ethanol. We have developed an integrated high throughput platform, called GENPLAT, for the discovery and development of novel enzymes and enzyme cocktails for the release of sugars from diverse pretreatment/biomass combinations. GENPLAT comprises four elements: individual pure enzymes, statistical design of experiments, robotic pipeting of biomass slurries and enzymes, and automated colorimeteric determination of released Glc and Xyl. Individual enzymes are produced by expression in Pichia pastoris or Trichoderma reesei, or by chromatographic purification from commercial cocktails or from extracts of novel microorganisms. Simplex lattice (fractional factorial) mixture models are designed using commercial Design of Experiment statistical software. Enzyme mixtures of high complexity are constructed using robotic pipeting into a 96-well format. The measurement of released Glc and Xyl is automated using enzyme-linked colorimetric assays. Optimized enzyme mixtures containing as many as 16 components have been tested on a variety of feedstock and pretreatment combinations. GENPLAT is adaptable to mixtures of pure enzymes, mixtures of commercial products (e.g., Accellerase 1000 and Novozyme 188), extracts of novel microbes, or combinations thereof. To make and test mixtures of ˜10 pure enzymes requires less than 100 μg of each protein and fewer than 100 total reactions, when operated at a final total loading of 15 mg protein/g glucan. We use enzymes from several sources. Enzymes can be purified from natural sources such as fungal cultures (e.g., Aspergillus niger, Cochliobolus carbonum, and Galerina marginata), or they can be made by expression of the encoding genes (obtained from the increasing number of microbial genome sequences) in hosts such as E. coli, Pichia pastoris, or a filamentous fungus such as T. reesei. Proteins can also be purified from commercial enzyme cocktails (e.g., Multifect Xylanase, Novozyme 188). An increasing number of pure enzymes, including glycosyl hydrolases, cell wall-active esterases, proteases, and lyases, are available from commercial sources, e.g., Megazyme, Inc. (www.megazyme.com), NZYTech (www.nzytech.com), and PROZOMIX (www.prozomix.com). Design-Expert software (Stat-Ease, Inc.) is used to create simplex-lattice designs and to analyze responses (in this case, Glc and Xyl release). Mixtures contain 4-20 components, which can vary in proportion between 0 and 100%. Assay points typically include the extreme vertices with a sufficient number of intervening points to generate a valid model. In the terminology of experimental design, most of our studies are "mixture" experiments, meaning that the sum of all components adds to a total fixed protein loading (expressed as mg/g glucan). The number of mixtures in the simplex-lattice depends on both the number of components in the mixture and the degree of polynomial (quadratic or cubic). For example, a 6-component experiment will entail 63 separate reactions with an augmented special cubic model, which can detect three-way interactions, whereas only 23 individual reactions are necessary with an augmented quadratic model. For mixtures containing more than eight components, a quadratic experimental design is more practical, and in our experience such models are usually statistically valid. All enzyme loadings are expressed as a percentage of the final total loading (which for our experiments is typically 15 mg protein/g glucan). For "core" enzymes, the lower percentage limit is set to 5%. This limit was derived from our experience in which yields of Glc and/or Xyl were very low if any core enzyme was present at 0%. Poor models result from too many samples showing very low Glc or Xyl yields. Setting a lower limit in turn determines an upper limit. That is, for a six-component experiment, if the lower limit for each single component is set to 5%, then the upper limit of each single component will be 75%. The lower limits of all other enzymes considered as "accessory" are set to 0%. "Core" and "accessory" are somewhat arbitrary designations and will differ depending on the substrate, but in our studies the core enzymes for release of Glc from corn stover comprise the following enzymes from T. reesei: CBH1 (also known as Cel7A), CBH2 (Cel6A), EG1(Cel7B), BG (β-glucosidase), EX3 (endo-β1,4-xylanase, GH10), and BX (β-xylosidase).

Widom Lines in Binary Mixtures of Supercritical Fluids.

PubMed

Raju, Muralikrishna; Banuti, Daniel T; Ma, Peter C; Ihme, Matthias

2017-06-08

Recent experiments on pure fluids have identified distinct liquid-like and gas-like regimes even under supercritical conditions. The supercritical liquid-gas transition is marked by maxima in response functions that define a line emanating from the critical point, referred to as Widom line. However, the structure of analogous state transitions in mixtures of supercritical fluids has not been determined, and it is not clear whether a Widom line can be identified for binary mixtures. Here, we present first evidence for the existence of multiple Widom lines in binary mixtures from molecular dynamics simulations. By considering mixtures of noble gases, we show that, depending on the phase behavior, mixtures transition from a liquid-like to a gas-like regime via distinctly different pathways, leading to phase relationships of surprising complexity and variety. Specifically, we show that miscible binary mixtures have behavior analogous to a pure fluid and the supercritical state space is characterized by a single liquid-gas transition. In contrast, immiscible binary mixture undergo a phase separation in which the clusters transition separately at different temperatures, resulting in multiple distinct Widom lines. The presence of this unique transition behavior emphasizes the complexity of the supercritical state to be expected in high-order mixtures of practical relevance.

Glass formation of a DMSO-water mixture probed with a photosynthetic pigment.

PubMed

Huerta-Viga, Adriana; Nguyen, Linh-Lan; Amirjalayer, Saeed; Sim, Jamie H N; Zhang, Zhengyang; Tan, Howe-Siang

2018-06-19

Despite their extensive industrial usage, glass-forming liquids are not fully understood, and methods to investigate their dynamical heterogeneity are sought after. Here we show how the appearance of a second component in the visible absorption spectrum of a photosynthetic pigment upon cooling can be used to probe the glass transition of a dimethylsulfoxide-water mixture. The changes in the relative ratio of the two components with respect to temperature follow a sigmoid curve, and we show that the second component arises due to protonation of the pigment at low temperatures. Furthermore, from visible transient absorption spectra we show that, unlike the first component, the dynamics of the second component slows down significantly at lower temperatures, suggesting that there are two distinct environments with fast and slow fluctuations. Our results therefore enable a new method to characterize the dynamical heterogeneity of glass-forming liquids.

Characterization of the Androgen-sensitive MDA-kb2 Cell Line for Assessing Complex Environmental Mixtures

EPA Science Inventory

Complex mixtures of synthetic and natural androgens and estrogens, and many other non-steroidal components are commonly released to the aquatic environment from anthropogenic sources. It is important to understand the potential interactive (i.e., additive, synergistic, antagonist...

Air Quality Modeling Needs for Exposure Assessment form the Source-To-Outcome Perspective

EPA Science Inventory

Humans are exposed continuously to mixtures of air pollutants. The compositions of these mixtures vary with time and location and their components originate from many types of sources, both local and distant, including industrial facilities, vehicles, consumer products, and more....

Molecular Dynamics Evaluation of Dielectric-Constant Mixing Rules for H2O-CO2 at Geologic Conditions

PubMed Central

Mountain, Raymond D.; Harvey, Allan H.

2015-01-01

Modeling of mineral reaction equilibria and aqueous-phase speciation of C-O-H fluids requires the dielectric constant of the fluid mixture, which is not known from experiment and is typically estimated by some rule for mixing pure-component values. In order to evaluate different proposed mixing rules, we use molecular dynamics simulation to calculate the dielectric constant of a model H2O–CO2 mixture at temperatures of 700 K and 1000 K at pressures up to 3 GPa. We find that theoretically based mixing rules that depend on combining the molar polarizations of the pure fluids systematically overestimate the dielectric constant of the mixture, as would be expected for mixtures of nonpolar and strongly polar components. The commonly used semiempirical mixing rule due to Looyenga works well for this system at the lower pressures studied, but somewhat underestimates the dielectric constant at higher pressures and densities, especially at the water-rich end of the composition range. PMID:26664009

Molecular Dynamics Evaluation of Dielectric-Constant Mixing Rules for H2O-CO2 at Geologic Conditions.

PubMed

Mountain, Raymond D; Harvey, Allan H

2015-10-01

Modeling of mineral reaction equilibria and aqueous-phase speciation of C-O-H fluids requires the dielectric constant of the fluid mixture, which is not known from experiment and is typically estimated by some rule for mixing pure-component values. In order to evaluate different proposed mixing rules, we use molecular dynamics simulation to calculate the dielectric constant of a model H 2 O-CO 2 mixture at temperatures of 700 K and 1000 K at pressures up to 3 GPa. We find that theoretically based mixing rules that depend on combining the molar polarizations of the pure fluids systematically overestimate the dielectric constant of the mixture, as would be expected for mixtures of nonpolar and strongly polar components. The commonly used semiempirical mixing rule due to Looyenga works well for this system at the lower pressures studied, but somewhat underestimates the dielectric constant at higher pressures and densities, especially at the water-rich end of the composition range.

Synergy in Protein–Osmolyte Mixtures

PubMed Central

2014-01-01

Virtually all taxa use osmolytes to protect cells against biochemical stress. Osmolytes often occur in mixtures, such as the classical combination of urea with TMAO (trimethylamine N-oxide) in cartilaginous fish or the cocktail of at least six different osmolytes in the kidney. The concentration patterns of osmolyte mixtures found in vivo make it likely that synergy between them plays an important role. Using statistical mechanical n-component Kirkwood–Buff theory, we show from first principles that synergy in protein–osmolyte systems can arise from two separable sources: (1) mutual alteration of protein surface solvation and (2) effects mediated through bulk osmolyte chemical activities. We illustrate both effects in a four-component system with the experimental example of the unfolding of a notch ankyrin domain in urea–TMAO mixtures, which make urea a less effective denaturant and TMAO a more effective stabilizer. Protein surface effects are primarily responsible for this synergy. The specific patterns of surface solvation point to denatured state expansion as the main factor, as opposed to direct competition. PMID:25490052

Coactivation of Gustatory and Olfactory Signals in Flavor Perception

PubMed Central

Veldhuizen, Maria G.; Shepard, Timothy G.; Wang, Miao-Fen

2010-01-01

It is easier to detect mixtures of gustatory and olfactory flavorants than to detect either component alone. But does the detection of mixtures exceed the level predicted by probability summation, assuming independent detection of each component? To answer this question, we measured simple response times (RTs) to detect brief pulses of one of 3 flavorants (sucrose [gustatory], citral [olfactory], sucrose–citral mixture) or water, presented into the mouth by a computer-operated, automated flow system. Subjects were instructed to press a button as soon as they detected any of the 3 nonwater stimuli. Responses to the mixtures were faster (RTs smaller) than predicted by a model of probability summation of independently detected signals, suggesting positive coactivation (integration) of gustation and retronasal olfaction in flavor perception. Evidence for integration appeared mainly in the fastest 60% of the responses, indicating that integration arises relatively early in flavor processing. Results were similar when the 3 possible flavorants, and water, were interleaved within the same session (experimental condition), and when each flavorant was interleaved with water only (control conditions). This outcome suggests that subjects did not attend selectively to one flavor component or the other in the experimental condition and further supports the conclusion that (late) decisional or attentional strategies do not exert a large influence on the gustatory–olfactory flavor integration. PMID:20032112

Neurons and Objects: The Case of Auditory Cortex

PubMed Central

Nelken, Israel; Bar-Yosef, Omer

2008-01-01

Sounds are encoded into electrical activity in the inner ear, where they are represented (roughly) as patterns of energy in narrow frequency bands. However, sounds are perceived in terms of their high-order properties. It is generally believed that this transformation is performed along the auditory hierarchy, with low-level physical cues computed at early stages of the auditory system and high-level abstract qualities at high-order cortical areas. The functional position of primary auditory cortex (A1) in this scheme is unclear – is it ‘early’, encoding physical cues, or is it ‘late’, already encoding abstract qualities? Here we argue that neurons in cat A1 show sensitivity to high-level features of sounds. In particular, these neurons may already show sensitivity to ‘auditory objects’. The evidence for this claim comes from studies in which individual sounds are presented singly and in mixtures. Many neurons in cat A1 respond to mixtures in the same way they respond to one of the individual components of the mixture, and in many cases neurons may respond to a low-level component of the mixture rather than to the acoustically dominant one, even though the same neurons respond to the acoustically-dominant component when presented alone. PMID:18982113

Understanding deformation mechanisms during powder compaction using principal component analysis of compression data.

PubMed

Roopwani, Rahul; Buckner, Ira S

2011-10-14

Principal component analysis (PCA) was applied to pharmaceutical powder compaction. A solid fraction parameter (SF(c/d)) and a mechanical work parameter (W(c/d)) representing irreversible compression behavior were determined as functions of applied load. Multivariate analysis of the compression data was carried out using PCA. The first principal component (PC1) showed loadings for the solid fraction and work values that agreed with changes in the relative significance of plastic deformation to consolidation at different pressures. The PC1 scores showed the same rank order as the relative plasticity ranking derived from the literature for common pharmaceutical materials. The utility of PC1 in understanding deformation was extended to binary mixtures using a subset of the original materials. Combinations of brittle and plastic materials were characterized using the PCA method. The relationships between PC1 scores and the weight fractions of the mixtures were typically linear showing ideal mixing in their deformation behaviors. The mixture consisting of two plastic materials was the only combination to show a consistent positive deviation from ideality. The application of PCA to solid fraction and mechanical work data appears to be an effective means of predicting deformation behavior during compaction of simple powder mixtures. Copyright © 2011 Elsevier B.V. All rights reserved.

Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework.

PubMed

Martín-Calvo, Ana; García-Pérez, Elena; García-Sánchez, Almudena; Bueno-Pérez, Rocío; Hamad, Said; Calero, Sofia

2011-06-21

We have used interatomic potential-based simulations to study the removal of carbon tetrachloride from air at 298 K, using Cu-BTC metal organic framework. We have developed new sets of Lennard-Jones parameters that accurately describe the vapour-liquid equilibrium curves of carbon tetrachloride and the main components from air (oxygen, nitrogen, and argon). Using these parameters we performed Monte Carlo simulations for the following systems: (a) single component adsorption of carbon tetrachloride, oxygen, nitrogen, and argon molecules, (b) binary Ar/CCl(4), O(2)/CCl(4), and N(2)/CCl(4) mixtures with bulk gas compositions 99 : 1 and 99.9 : 0.1, (c) ternary O(2)/N(2)/Ar mixtures with both, equimolar and 21 : 78 : 1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl(4) pollutant, 20.979% O(2), 77.922% N(2), and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl(4) pollutant in air with relative humidity ranging from 0 to 100%. The carbon tetrachloride adsorption selectivity and the self-diffusivity and preferential sitting of the different molecules in the structure are studied for all the systems.

Cure modeling in real-time prediction: How much does it help?

PubMed

Ying, Gui-Shuang; Zhang, Qiang; Lan, Yu; Li, Yimei; Heitjan, Daniel F

2017-08-01

Various parametric and nonparametric modeling approaches exist for real-time prediction in time-to-event clinical trials. Recently, Chen (2016 BMC Biomedical Research Methodology 16) proposed a prediction method based on parametric cure-mixture modeling, intending to cover those situations where it appears that a non-negligible fraction of subjects is cured. In this article we apply a Weibull cure-mixture model to create predictions, demonstrating the approach in RTOG 0129, a randomized trial in head-and-neck cancer. We compare the ultimate realized data in RTOG 0129 to interim predictions from a Weibull cure-mixture model, a standard Weibull model without a cure component, and a nonparametric model based on the Bayesian bootstrap. The standard Weibull model predicted that events would occur earlier than the Weibull cure-mixture model, but the difference was unremarkable until late in the trial when evidence for a cure became clear. Nonparametric predictions often gave undefined predictions or infinite prediction intervals, particularly at early stages of the trial. Simulations suggest that cure modeling can yield better-calibrated prediction intervals when there is a cured component, or the appearance of a cured component, but at a substantial cost in the average width of the intervals. Copyright © 2017 Elsevier Inc. All rights reserved.

State relations for a two-phase mixture of reacting explosives and applications

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

Kubota, Shiro; Saburi, Tei; Ogata, Yuji

2007-10-15

To assess the assumptions behind the two phase mixture rule for reacting explosives, the shock-to-detonation transition process was calculated for high explosives using a finite difference method. An ignition and growth model and the Jones-Wilkins-Lee (JWL) equations of state were employed. The simple mixture rule assumes that the reacting explosive is a simple mixture of the reactant and product components. Four different assumptions, such as that of thermal equilibrium and isotropy, were adopted to calculate the pressure. The main purpose of this paper is to present the answer to the question of why the numerical results of shock-initiation are insensitivemore » to the assumptions adopted. The equations of state for reactants and products were assessed by considering plots of the specific internal energy E and specific volume V. If the slopes of the constant-pressure lines for both components in the E-V plane are almost the same, it is demonstrated that the numerical results are insensitive to the assumptions adopted. We have found that the relation for the specific volumes of the two components can be approximately expressed by a single curve of the specific volume of the reactant vs that of the products. We discuss this relationship in terms of the results of the numerical simulation. (author)« less

Optimum Tolerance Design Using Component-Amount and Mixture-Amount Experiments

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

Piepel, Gregory F.; Ozler, Cenk; Sehirlioglu, Ali Kemal

2013-08-01

One type of tolerance design problem involves optimizing component and assembly tolerances to minimize the total cost (sum of manufacturing cost and quality loss). Previous literature recommended using traditional response surface (RS) designs and models to solve this type of tolerance design problem. In this article, component-amount (CA) and mixture-amount (MA) approaches are proposed as more appropriate for solving this type of tolerance design problem. The advantages of the CA and MA approaches over the RS approach are discussed. Reasons for choosing between the CA and MA approaches are also discussed. The CA and MA approaches (experimental design, response modeling,more » and optimization) are illustrated using real examples.« less

The study of theoretical and experimental feasibilities of the rocket fuel components ignition by laser radiation

NASA Astrophysics Data System (ADS)

Belyaev, Vadim S.; Guterman, Vitaly Y.; Ivanov, Anatoly V.

2004-06-01

The report presents the theoretical and experimental results obtained during the first year of the ISTC project No. 1926. The energy and temporal characteristics of the laser radiation necessary to ignite the working components mixture in a rocket engine combustion chamber have been predicted. Two approaches have been studied: the optical gas fuel laser-induced breakdown; the laser-initiated plasma torch on target surface. The possibilities and conditions of the rocket fuel components ignition by a laser beam in the differently designed combustion chambers have been estimated and studied. The comparative analysis shows that both the optical spark and light focusing on target techniques can ignite the mixture.

A-TEEMTM, a new molecular fingerprinting technique: simultaneous absorbance-transmission and fluorescence excitation-emission matrix method

NASA Astrophysics Data System (ADS)

Quatela, Alessia; Gilmore, Adam M.; Steege Gall, Karen E.; Sandros, Marinella; Csatorday, Karoly; Siemiarczuk, Alex; (Ben Yang, Boqian; Camenen, Loïc

2018-04-01

We investigate the new simultaneous absorbance-transmission and fluorescence excitation-emission matrix method for rapid and effective characterization of the varying components from a mixture. The absorbance-transmission and fluorescence excitation-emission matrix method uniquely facilitates correction of fluorescence inner-filter effects to yield quantitative fluorescence spectral information that is largely independent of component concentration. This is significant because it allows one to effectively monitor quantitative component changes using multivariate methods and to generate and evaluate spectral libraries. We present the use of this novel instrument in different fields: i.e. tracking changes in complex mixtures including natural water, wine as well as monitoring stability and aggregation of hormones for biotherapeutics.

Dynamics of polymerization induced phase separation in reactive polymer blends

NASA Astrophysics Data System (ADS)

Lee, Jaehyung

Mechanisms and dynamics of phase decomposition following polymerization induced phase separation (PIPS) of reactive polymer blends have been investigated experimentally and theoretically. The phenomenon of PIPS is a non-equilibrium and non-linear dynamic process. The mechanism of PIPS has been thought to be a nucleation and growth (NG) type originally, however, newer results indicate spinodal decomposition (SD). In PIPS, the coexistence curve generally passes through the reaction temperature at off-critical compositions, thus phase separation has to be initiated first in the metastable region where nucleation occurs. When the system farther drifts from the metastable to unstable region, the NG structure transforms to the SD bicontinuous morphology. The crossover behavior of PIPS may be called nucleation initiated spinodal decomposition (NISD). The formation of newer domains between the existing ones is responsible for the early stage of PIPS. Since PIPS is non- equilibrium kinetic process, it would not be surprising to discern either or both structures. The phase separation dynamics of DGEBA/CTBN mixtures having various kinds of curing agents from low reactivity to high reactivity and various amount of curing agents were examined at various reaction temperatures. The phase separation behavior was monitored by a quantity of scattered light intensity experimentally and by a quantity of collective structure factor numerically. Prior to the study of phase separation dynamics, a preliminary investigation on the isothermal cure behavior of the mixtures were executed in order to determine reaction kinetics parameters. The cure behavior followed the overall second order reaction kinetics. Next, based on the knowledge obtained from the phase separation dynamics study of DGEBA/CTBN mixtures, the phase separation dynamics of various composition of DGEBA/R45EPI mixtures having MDA as a curing agent were investigated. The phase separation behavior was quite dependent upon the composition variation. R45EPI itself can react with itself or with DGEBA without curing, therefore three-component system was considered in this mixture. For the numerical studies of this three- component mixture, a system that is composed of a reactive component-1 that is miscible with its growing molecules and another reactive component-2 that is not miscible with its growing molecules was considered with crosslinking reaction kinetics of the each component.

Predicting the response of olfactory sensory neurons to odor mixtures from single odor response

NASA Astrophysics Data System (ADS)

Marasco, Addolorata; de Paris, Alessandro; Migliore, Michele

2016-04-01

The response of olfactory receptor neurons to odor mixtures is not well understood. Here, using experimental constraints, we investigate the mathematical structure of the odor response space and its consequences. The analysis suggests that the odor response space is 3-dimensional, and predicts that the dose-response curve of an odor receptor can be obtained, in most cases, from three primary components with specific properties. This opens the way to an objective procedure to obtain specific olfactory receptor responses by manipulating mixtures in a mathematically predictable manner. This result is general and applies, independently of the number of odor components, to any olfactory sensory neuron type with a response curve that can be represented as a sigmoidal function of the odor concentration.

Separator

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

Ashbrook, C.L.

1970-09-22

A separator consists of a housing having an upper fluid inlet and a lower fluid outlet in the sides of the housing. An inverted conical tube is disposed internally of the housing and is in fluid communication with the fluid inlet. The upper fluid inlet tangentially intersects the inverted conical tube so as to create a rotating vortex upon introduction of the mixture. Axially disposed within the vortex tube at the upper end is a withdrawal tube for removing lighter mixture components that are drawn toward the center of the tube. At the lower end of the vortex tube ismore » an adjustable impact plate for transmitting a concussion wave through the vortexed body, so as to cause cavitation. Heavier mixture components gravitate toward the lower fluid outlet and are withdrawn through it. (7 claims)« less

A simple implementation of a normal mixture approach to differential gene expression in multiclass microarrays.

PubMed

McLachlan, G J; Bean, R W; Jones, L Ben-Tovim

2006-07-01

An important problem in microarray experiments is the detection of genes that are differentially expressed in a given number of classes. We provide a straightforward and easily implemented method for estimating the posterior probability that an individual gene is null. The problem can be expressed in a two-component mixture framework, using an empirical Bayes approach. Current methods of implementing this approach either have some limitations due to the minimal assumptions made or with more specific assumptions are computationally intensive. By converting to a z-score the value of the test statistic used to test the significance of each gene, we propose a simple two-component normal mixture that models adequately the distribution of this score. The usefulness of our approach is demonstrated on three real datasets.

Mixture-mixture design for the fingerprint optimization of chromatographic mobile phases and extraction solutions for Camellia sinensis.

PubMed

Borges, Cleber N; Bruns, Roy E; Almeida, Aline A; Scarminio, Ieda S

2007-07-09

A composite simplex centroid-simplex centroid mixture design is proposed for simultaneously optimizing two mixture systems. The complementary model is formed by multiplying special cubic models for the two systems. The design was applied to the simultaneous optimization of both mobile phase chromatographic mixtures and extraction mixtures for the Camellia sinensis Chinese tea plant. The extraction mixtures investigated contained varying proportions of ethyl acetate, ethanol and dichloromethane while the mobile phase was made up of varying proportions of methanol, acetonitrile and a methanol-acetonitrile-water (MAW) 15%:15%:70% mixture. The experiments were block randomized corresponding to a split-plot error structure to minimize laboratory work and reduce environmental impact. Coefficients of an initial saturated model were obtained using Scheffe-type equations. A cumulative probability graph was used to determine an approximate reduced model. The split-plot error structure was then introduced into the reduced model by applying generalized least square equations with variance components calculated using the restricted maximum likelihood approach. A model was developed to calculate the number of peaks observed with the chromatographic detector at 210 nm. A 20-term model contained essentially all the statistical information of the initial model and had a root mean square calibration error of 1.38. The model was used to predict the number of peaks eluted in chromatograms obtained from extraction solutions that correspond to axial points of the simplex centroid design. The significant model coefficients are interpreted in terms of interacting linear, quadratic and cubic effects of the mobile phase and extraction solution components.

Investigating Mixture Interactions of Astringent Stimuli Using the Isobole Approach

PubMed Central

Fleming, Erin E.; Ziegler, Gregory R.

2016-01-01

Abstract Astringents (alum, malic acid, tannic acid) representing 3 broad classes (multivalent salts, organic acids, and polyphenols) were characterized alone, and as 2- and 3-component mixtures using isoboles. In experiment 1, participants rated 7 attributes (“astringency,” the sub-qualities “drying,” “roughing,” and “puckering,” and the side tastes “bitterness,” “sourness,” and “sweetness”) using direct scaling. Quality specific power functions were calculated for each stimulus. In experiment 2, the same participants characterized 2- and 3-component mixtures. Multiple factor analysis (MFA) and hierarchical clustering on attribute ratings across stimuli indicate “astringency” is highly related to “bitterness” as well as “puckering,” and the subqualities “drying” and “roughing” are somewhat redundant. Moreover, power functions were used to calculate indices of interaction (I) for each attribute/mixture combination. For “astringency,” there was evidence of antagonism, regardless of the type of mixture. Conversely, for subqualities, the pattern of interaction depended on the mixture type. Alum/tannic acid and tannic acid/malic acid mixtures showed evidence of synergy for “drying” and “roughing”; alum/malic acid mixtures showed evidence of antagonism for “drying,” “roughing,” and “puckering.” Collectively, these data clarify some semantic ambiguity regarding astringency and its subqualities, as well as the nature of interactions of among different types of astringents. Present data are not inconsistent with the idea that astringency arises from multiple mechanisms, although it remains to be determined whether the synergy observed here might reflect simultaneous activation of these multiple mechanisms. PMID:27252355

Influence of protein size on surface-enhanced Raman scattering (SERS) spectra in binary protein mixtures.

PubMed

Avci, Ertug; Culha, Mustafa

2014-01-01

The size-dependent interactions of eight blood proteins with silver nanoparticles (AgNPs) in their binary mixtures were investigated using surface-enhanced Raman scattering (SERS). Principal component analysis (PCA) was performed on the SERS spectra of each binary mixture, and the differentiation ability of the mixtures was tested. It was found that the effect of relative concentration change on the SERS spectra of the binary mixtures of small proteins could be detected using PCA. However, this change was not observed with the binary mixtures of large proteins. This study demonstrated that the relative interactions of the smaller proteins with an average size of 50 nm AgNPs smaller than the large proteins could be monitored, and this information can be used for the detection of proteins in protein mixtures.

Integrated presentation of ecological risk from multiple stressors

PubMed Central

Goussen, Benoit; Price, Oliver R.; Rendal, Cecilie; Ashauer, Roman

2016-01-01

Current environmental risk assessments (ERA) do not account explicitly for ecological factors (e.g. species composition, temperature or food availability) and multiple stressors. Assessing mixtures of chemical and ecological stressors is needed as well as accounting for variability in environmental conditions and uncertainty of data and models. Here we propose a novel probabilistic ERA framework to overcome these limitations, which focusses on visualising assessment outcomes by construct-ing and interpreting prevalence plots as a quantitative prediction of risk. Key components include environmental scenarios that integrate exposure and ecology, and ecological modelling of relevant endpoints to assess the effect of a combination of stressors. Our illustrative results demonstrate the importance of regional differences in environmental conditions and the confounding interactions of stressors. Using this framework and prevalence plots provides a risk-based approach that combines risk assessment and risk management in a meaningful way and presents a truly mechanistic alternative to the threshold approach. Even whilst research continues to improve the underlying models and data, regulators and decision makers can already use the framework and prevalence plots. The integration of multiple stressors, environmental conditions and variability makes ERA more relevant and realistic. PMID:27782171

Assessment and prediction of joint algal toxicity of binary mixtures of graphene and ionic liquids.

PubMed

Wang, Zhuang; Zhang, Fan; Wang, Se; Peijnenburg, Willie J G M

2017-10-01

Graphene and ionic liquids (ILs) released into the environment will interact with each other. So far however, the risks associated with the concurrent exposure of biota to graphene and ILs in the environment have received little attention. The research reported here focused on observing and predicting the joint toxicity effects in the green alga Scenedesmus obliquus exposed to binary mixtures of intrinsic graphene (iG)/graphene oxide (GO) and five ILs of varying anionic and cationic types. The isolated ILs in the binary mixtures were the main contributors to toxicity. The binary GO-IL mixtures resulted in more severe joint toxicity than the binary iG-IL mixtures, irrespective of mixture ratios. The mechanism of the joint toxicity may be associated with the adsorption capability of the graphenes for the ILs, the dispersion stability of the graphenes in aquatic media, and modulation of the binary mixtures-induced oxidative stress. A toxic unit assessment showed that the graphene and IL toxicities were additive at low concentration of the mixtures but antagonistic at high concentration of the mixtures. Predictions made using the concentration addition and independent action models were close to the observed joint toxicities regardless of mixture types and mixture ratios. These findings provide new insights that are of use in the risk assessment of mixtures of engineered nanoparticles and other environmentally relevant contaminants. Copyright © 2017 Elsevier Ltd. All rights reserved.

A hybrid pareto mixture for conditional asymmetric fat-tailed distributions.

PubMed

Carreau, Julie; Bengio, Yoshua

2009-07-01

In many cases, we observe some variables X that contain predictive information over a scalar variable of interest Y , with (X,Y) pairs observed in a training set. We can take advantage of this information to estimate the conditional density p(Y|X = x). In this paper, we propose a conditional mixture model with hybrid Pareto components to estimate p(Y|X = x). The hybrid Pareto is a Gaussian whose upper tail has been replaced by a generalized Pareto tail. A third parameter, in addition to the location and spread parameters of the Gaussian, controls the heaviness of the upper tail. Using the hybrid Pareto in a mixture model results in a nonparametric estimator that can adapt to multimodality, asymmetry, and heavy tails. A conditional density estimator is built by modeling the parameters of the mixture estimator as functions of X. We use a neural network to implement these functions. Such conditional density estimators have important applications in many domains such as finance and insurance. We show experimentally that this novel approach better models the conditional density in terms of likelihood, compared to competing algorithms: conditional mixture models with other types of components and a classical kernel-based nonparametric model.

Modified method to improve the design of Petlyuk distillation columns

PubMed Central

2014-01-01

Background A response surface analysis was performed to study the effect of the composition and feeding thermal conditions of ternary mixtures on the number of theoretical stages and the energy consumption of Petlyuk columns. A modification of the pre-design algorithm was necessary for this purpose. Results The modified algorithm provided feasible results in 100% of the studied cases, compared with only 8.89% for the current algorithm. The proposed algorithm allowed us to attain the desired separations, despite the type of mixture and the operating conditions in the feed stream, something that was not possible with the traditional pre-design method. The results showed that the type of mixture had great influence on the number of stages and on energy consumption. A higher number of stages and a lower consumption of energy were attained with mixtures rich in the light component, while higher energy consumption occurred when the mixture was rich in the heavy component. Conclusions The proposed strategy expands the search of an optimal design of Petlyuk columns within a feasible region, which allow us to find a feasible design that meets output specifications and low thermal loads. PMID:25061476

Molecular interactions in the betaine monohydrate-polyol deep eutectic solvents: Experimental and computational studies

NASA Astrophysics Data System (ADS)

Zahrina, Ida; Mulia, Kamarza; Yanuar, Arry; Nasikin, Mohammad

2018-04-01

DES (deep eutectic solvents) are a new class of ionic liquids that have excellent properties. The strength of interaction between molecules in the DES affects their properties and applications. In this work, the strength of molecular interactions between components in the betaine monohydrate salt and polyol (glycerol or/and propylene glycol) eutectic mixtures was studied by experimental and computational studies. The melting point and fusion enthalpy of the mixtures were measured using STA (Simultaneous Thermal Analyzer). The nature and strength of intermolecular interactions were observed by FT-IR and NMR spectroscopy. The molecular dynamics simulation was used to determine the number of H-bonds, percent occupancy, and radial distribution functions in the eutectic mixtures. The interaction between betaine monohydrate and polyol is following order: betaine monohydrate-glycerol-propylene glycol > betaine monohydrate-glycerol > betaine monohydrate-propylene glycol, where the latter is the eutectic mixture with the lowest stability, strength and extent of the hydrogen bonding interactions between component molecules. The presence of intra-molecular hydrogen bonding interactions, the inter-molecular hydrogen bonding interactions between betaine molecule and polyol, and also interactions between polyol and H2O of betaine monohydrate in the eutectic mixtures.

Is the Reaction Equilibrium Composition in Non-ideal Mixtures Uniquely Determined by the Initial Composition?

NASA Astrophysics Data System (ADS)

Sefcik, Jan

1998-05-01

Reaction equilibrium can be mathematically described by the equilibrium equation and the reaction equilibrium composition can be calculated by solving this equation. It can be proved by non-elementary thermodynamic arguments that for a generic system with given initial composition, temperature and pressure there is a unique stable equilibrium state corresponding to the global minimum of the Gibbs free energy function. However, when the concept of equilibrium is introduced in undergraduate chemistry and chemical engineering courses, such arguments are generally not accessible. When there is a single reaction equilibrium among mixture components and the components form an ideal mixture, it has been demonstrated by a simple, elegant mathematical argument that there is a unique composition satisfying the equilibrium equation. It has been also suggested that this particular argument extends to non-ideal mixtures by simply incorporating activity coefficients. We show that the argument extension to non-ideal systems is not generally valid. Increasing non-ideality can result in non-monotonicity of the function crucial for the simple uniqueness argument, and only later it leads to non-uniqueness and hence phase separation. The main feature responsible for this is a composition dependence of activity coefficients in non-ideal mixtures.

Chemometric Data Analysis for Deconvolution of Overlapped Ion Mobility Profiles

NASA Astrophysics Data System (ADS)

Zekavat, Behrooz; Solouki, Touradj

2012-11-01

We present the details of a data analysis approach for deconvolution of the ion mobility (IM) overlapped or unresolved species. This approach takes advantage of the ion fragmentation variations as a function of the IM arrival time. The data analysis involves the use of an in-house developed data preprocessing platform for the conversion of the original post-IM/collision-induced dissociation mass spectrometry (post-IM/CID MS) data to a Matlab compatible format for chemometric analysis. We show that principle component analysis (PCA) can be used to examine the post-IM/CID MS profiles for the presence of mobility-overlapped species. Subsequently, using an interactive self-modeling mixture analysis technique, we show how to calculate the total IM spectrum (TIMS) and CID mass spectrum for each component of the IM overlapped mixtures. Moreover, we show that PCA and IM deconvolution techniques provide complementary results to evaluate the validity of the calculated TIMS profiles. We use two binary mixtures with overlapping IM profiles, including (1) a mixture of two non-isobaric peptides (neurotensin (RRPYIL) and a hexapeptide (WHWLQL)), and (2) an isobaric sugar isomer mixture of raffinose and maltotriose, to demonstrate the applicability of the IM deconvolution.

Bayesian Hierarchical Grouping: perceptual grouping as mixture estimation

PubMed Central

Froyen, Vicky; Feldman, Jacob; Singh, Manish

2015-01-01

We propose a novel framework for perceptual grouping based on the idea of mixture models, called Bayesian Hierarchical Grouping (BHG). In BHG we assume that the configuration of image elements is generated by a mixture of distinct objects, each of which generates image elements according to some generative assumptions. Grouping, in this framework, means estimating the number and the parameters of the mixture components that generated the image, including estimating which image elements are “owned” by which objects. We present a tractable implementation of the framework, based on the hierarchical clustering approach of Heller and Ghahramani (2005). We illustrate it with examples drawn from a number of classical perceptual grouping problems, including dot clustering, contour integration, and part decomposition. Our approach yields an intuitive hierarchical representation of image elements, giving an explicit decomposition of the image into mixture components, along with estimates of the probability of various candidate decompositions. We show that BHG accounts well for a diverse range of empirical data drawn from the literature. Because BHG provides a principled quantification of the plausibility of grouping interpretations over a wide range of grouping problems, we argue that it provides an appealing unifying account of the elusive Gestalt notion of Prägnanz. PMID:26322548

Method of absorbing UF.sub.6 from gaseous mixtures in alkamine absorbents

DOEpatents

Lafferty, Robert H.; Smiley, Seymour H.; Radimer, Kenneth J.

1976-04-06

A method of recovering uranium hexafluoride from gaseous mixtures employing as an absorbent a liquid composition at least one of the components of which is chosen from the group consisting of ethanolamine, diethanolamine, and 3-methyl-3-amino-propane-diol-1,2.

AGONISTIC SENSORY EFFECTS OF AIRBORNE CHEMICALS IN MIXTURES: ODOR, NASAL PUNGENCY, AND EYE IRRITATION

EPA Science Inventory

Threshold responses of odor, nasal pungency (irritation), and eye irritation were measured for single chemicals (1-propanol, 1-hexanol, ethyl acetate, heptyl acetate, 2-pentanone, 2-heptanone, toluene, ethyl benzene, and propyl benzene) and mixtures of them (two three-component m...

Mechanistic Models for Ignition and Combustion of Metallic Powders in Different Environments

DTIC Science & Technology

2010-09-17

relevant chemical species (e.g. oxygen inward or aluminum outward) using Eq. (8.1), which requires as coefficients a pre-exponent and an activation...same experimental configuration was employed to study ignition of aluminum particles in different oxidizers. For oxygen / nitrogen gas mixtures , both...different durations are shown for all environments. The profiles measured for Al combustion in oxygen / nitrogen mixtures are collected in Figs. 10.3

Toxicity of DEDGN (Diethyleneglycol Dinitrate), Synthetic-HC Smoke Combustion Products, Solvent Yellow 33 and Solvent Green 3 to Freshwater Aquatic Organisms.

DTIC Science & Technology

1987-01-15

stock mixture of these components caused both an algistatic and algicidal effect on the alga. The rainbow trout and the water flea had 96-h and 48-h...stock mixture of these components caused both an algistatic and algicidal effect on the alga. LC50 values for the rainbow trout and the water flea...growth period, cell counts did not increase significantly from the initial inoculum level. 2. Algicidal concentration. This is the lowest concentration

General Analytical Procedure for Determination of Acidity Parameters of Weak Acids and Bases

PubMed Central

Pilarski, Bogusław; Kaliszan, Roman; Wyrzykowski, Dariusz; Młodzianowski, Janusz; Balińska, Agata

2015-01-01

The paper presents a new convenient, inexpensive, and reagent-saving general methodology for the determination of pK a values for components of the mixture of diverse chemical classes weak organic acids and bases in water solution, without the need to separate individual analytes. The data obtained from simple pH-metric microtitrations are numerically processed into reliable pK a values for each component of the mixture. Excellent agreement has been obtained between the determined pK a values and the reference literature data for compounds studied. PMID:25692072

General analytical procedure for determination of acidity parameters of weak acids and bases.

PubMed

Pilarski, Bogusław; Kaliszan, Roman; Wyrzykowski, Dariusz; Młodzianowski, Janusz; Balińska, Agata

2015-01-01

The paper presents a new convenient, inexpensive, and reagent-saving general methodology for the determination of pK a values for components of the mixture of diverse chemical classes weak organic acids and bases in water solution, without the need to separate individual analytes. The data obtained from simple pH-metric microtitrations are numerically processed into reliable pK a values for each component of the mixture. Excellent agreement has been obtained between the determined pK a values and the reference literature data for compounds studied.

Evaluation of solution stability for two-component polydisperse systems by small-angle scattering

NASA Astrophysics Data System (ADS)

Kryukova, A. E.; Konarev, P. V.; Volkov, V. V.

2017-12-01

The article is devoted to the modelling of small-angle scattering data using the program MIXTURE designed for the study of polydisperse multicomponent mixtures. In this work we present the results of solution stability studies for theoretical small-angle scattering data sets from two-component models. It was demonstrated that the addition of the noise to the data influences the stability range of the restored structural parameters. The recommendations for the optimal minimization schemes that permit to restore the volume size distributions for polydisperse systems are suggested.

Application of Biologically-Based Lumping To Investigate the ...

EPA Pesticide Factsheets

People are often exposed to complex mixtures of environmental chemicals such as gasoline, tobacco smoke, water contaminants, or food additives. However, investigators have often considered complex mixtures as one lumped entity. Valuable information can be obtained from these experiments, though this simplification provides little insight into the impact of a mixture's chemical composition on toxicologically-relevant metabolic interactions that may occur among its constituents. We developed an approach that applies chemical lumping methods to complex mixtures, in this case gasoline, based on biologically relevant parameters used in physiologically-based pharmacokinetic (PBPK) modeling. Inhalation exposures were performed with rats to evaluate performance of our PBPK model. There were 109 chemicals identified and quantified in the vapor in the chamber. The time-course kinetic profiles of 10 target chemicals were also determined from blood samples collected during and following the in vivo experiments. A general PBPK model was used to compare the experimental data to the simulated values of blood concentration for the 10 target chemicals with various numbers of lumps, iteratively increasing from 0 to 99. Large reductions in simulation error were gained by incorporating enzymatic chemical interactions, in comparison to simulating the individual chemicals separately. The error was further reduced by lumping the 99 non-target chemicals. Application of this biologic

Support vector regression and artificial neural network models for stability indicating analysis of mebeverine hydrochloride and sulpiride mixtures in pharmaceutical preparation: A comparative study

NASA Astrophysics Data System (ADS)

Naguib, Ibrahim A.; Darwish, Hany W.

2012-02-01

A comparison between support vector regression (SVR) and Artificial Neural Networks (ANNs) multivariate regression methods is established showing the underlying algorithm for each and making a comparison between them to indicate the inherent advantages and limitations. In this paper we compare SVR to ANN with and without variable selection procedure (genetic algorithm (GA)). To project the comparison in a sensible way, the methods are used for the stability indicating quantitative analysis of mixtures of mebeverine hydrochloride and sulpiride in binary mixtures as a case study in presence of their reported impurities and degradation products (summing up to 6 components) in raw materials and pharmaceutical dosage form via handling the UV spectral data. For proper analysis, a 6 factor 5 level experimental design was established resulting in a training set of 25 mixtures containing different ratios of the interfering species. An independent test set consisting of 5 mixtures was used to validate the prediction ability of the suggested models. The proposed methods (linear SVR (without GA) and linear GA-ANN) were successfully applied to the analysis of pharmaceutical tablets containing mebeverine hydrochloride and sulpiride mixtures. The results manifest the problem of nonlinearity and how models like the SVR and ANN can handle it. The methods indicate the ability of the mentioned multivariate calibration models to deconvolute the highly overlapped UV spectra of the 6 components' mixtures, yet using cheap and easy to handle instruments like the UV spectrophotometer.

Phase Behavior of Binary Mixture of Heptaethylene Glycol Decyl Ether and Water: Formation of Phase Compound in Solid Phase

PubMed

Nibu; Suemori; Inoue

1997-07-01

Differential scanning calorimetry (DSC) and Fourier transform infrared spectroscopy (FT-IR) were used to construct and characterize the phase diagram for a binary mixture of heptaethylene glycol decyl ether (C10 E7 ) and water in the temperature range from -60 to 80°C. Plots of the endothermic peak temperatures obtained by DSC measurements against compositions provided eutectic solid-liquid phase boundaries with a eutectic composition of 34 wt% of H2 O. On the other hand, heat of fusion per unit weight of the mixture changed discretely at the composition corresponding to the "eutectic" composition. Furthermore, the IR spectra obtained for the mixture in the solid phase were well reproduced as a superposition of those for the mixture of 34 wt% H2 O and pure components but were not reproduced by superimposing the spectra obtained for the solid surfactant and ice. These observations indicate that a solid phase compound is formed between C10 E7 and water with a stoichiometry of 1:14 and that the compound and pure components exist as separate phases, rather than the phases separating into surfactant and ice, which would be expected if the C10 E7 /water mixture formed a true eutectic mixture system. It is estimated from the composition corresponding to the phase compounds that two molecules of water per oxyethylene unit are bound to hydrophilic polyoxyethylene chain of C10 E7 to form a hydrated compound.

Synergism and Combinatorial Coding for Binary Odor Mixture Perception in Drosophila

PubMed Central

Chakraborty, Tuhin Subhra; Siddiqi, Obaid

2016-01-01

Most odors in the natural environment are mixtures of several compounds. Olfactory receptors housed in the olfactory sensory neurons detect these odors and transmit the information to the brain, leading to decision-making. But whether the olfactory system detects the ingredients of a mixture separately or treats mixtures as different entities is not well understood. Using Drosophila melanogaster as a model system, we have demonstrated that fruit flies perceive binary odor mixtures in a manner that is heavily dependent on both the proportion and the degree of dilution of the components, suggesting a combinatorial coding at the peripheral level. This coding strategy appears to be receptor specific and is independent of interneuronal interactions. PMID:27588303

VARIATION OF THE VISCOSITY OF CERTAIN GAS-OXYGEN MIXTURES UNDER THE INFLUENCE OF MAGNETIC FIELD; Variatia Viscozitatii unor Amestecuri de Gaze cu Oxigen sub Influenta unui Cimp Magnetic

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

Ursu, I.

1958-01-01

The paramagnetic effects of oxygen and gas-oxygen mixtures are discussed. One of the paramagnetic effect the varistion of viscosity during the viscous flow in a magnetic field. The viscosity of gaseous oxygen and certain gas-oxygen mixtures decreased when the flow occurred in a magnetic field. The dependence of this effect on the size of the capillaries and porous materials was investigated. The viscosity was also found to vary with the concentration of oxygen and the other components forming the mixture. The results of the investigations with various gas mixtures are graphically shown. (A.C.)

Plant litter functional diversity effects on litter mass loss depend on the macro-detritivore community.

PubMed

Patoine, Guillaume; Thakur, Madhav P; Friese, Julia; Nock, Charles; Hönig, Lydia; Haase, Josephine; Scherer-Lorenzen, Michael; Eisenhauer, Nico

2017-11-01

A better understanding of the mechanisms driving litter diversity effects on decomposition is needed to predict how biodiversity losses affect this crucial ecosystem process. In a microcosm study, we investigated the effects of litter functional diversity and two major groups of soil macro-detritivores on the mass loss of tree leaf litter mixtures. Furthermore, we tested the effects of litter trait community means and dissimilarity on litter mass loss for seven traits relevant to decomposition. We expected macro-detritivore effects on litter mass loss to be most pronounced in litter mixtures of high functional diversity. We used 24 leaf mixtures differing in functional diversity, which were composed of litter from four species from a pool of 16 common European tree species. Earthworms, isopods, or a combination of both were added to each litter combination for two months. Litter mass loss was significantly higher in the presence of earthworms than in that of isopods, whereas no synergistic effects of macro-detritivore mixtures were found. The effect of functional diversity of the litter material was highest in the presence of both macro-detritivore groups, supporting the notion that litter diversity effects are most pronounced in the presence of different detritivore species. Species-specific litter mass loss was explained by nutrient content, secondary compound concentration, and structural components. Moreover, dissimilarity in N concentrations increased litter mass loss, probably because detritivores having access to nutritionally diverse food sources. Furthermore, strong competition between the two macro-detritivores for soil surface litter resulted in a decrease of survival of both macro-detritivores. These results show that the effects of litter functional diversity on decomposition are contingent upon the macro-detritivore community and composition. We conclude that the temporal dynamics of litter trait diversity effects and their interaction with detritivore diversity are key to advancing our understanding of litter mass loss in nature.

Plant litter functional diversity effects on litter mass loss depend on the macro-detritivore community

PubMed Central

Patoine, Guillaume; Thakur, Madhav P.; Friese, Julia; Nock, Charles; Hönig, Lydia; Haase, Josephine; Scherer-Lorenzen, Michael; Eisenhauer, Nico

2017-01-01

A better understanding of the mechanisms driving litter diversity effects on decomposition is needed to predict how biodiversity losses affect this crucial ecosystem process. In a microcosm study, we investigated the effects of litter functional diversity and two major groups of soil macro-detritivores on the mass loss of tree leaf litter mixtures. Furthermore, we tested the effects of litter trait community means and dissimilarity on litter mass loss for seven traits relevant to decomposition. We expected macro-detritivore effects on litter mass loss to be most pronounced in litter mixtures of high functional diversity. We used 24 leaf mixtures differing in functional diversity, which were composed of litter from four species from a pool of 16 common European tree species. Earthworms, isopods, or a combination of both were added to each litter combination for two months. Litter mass loss was significantly higher in the presence of earthworms than in that of isopods, whereas no synergistic effects of macro-detritivore mixtures were found. The effect of functional diversity of the litter material was highest in the presence of both macro-detritivore groups, supporting the notion that litter diversity effects are most pronounced in the presence of different detritivore species. Species-specific litter mass loss was explained by nutrient content, secondary compound concentration, and structural components. Moreover, dissimilarity in N concentrations increased litter mass loss, probably because detritivores having access to nutritionally diverse food sources. Furthermore, strong competition between the two macro-detritivores for soil surface litter resulted in a decrease of survival of both macro-detritivores. These results show that the effects of litter functional diversity on decomposition are contingent upon the macro-detritivore community and composition. We conclude that the temporal dynamics of litter trait diversity effects and their interaction with detritivore diversity are key to advancing our understanding of litter mass loss in nature. PMID:29180828

How good is the turbid medium-based approach for accounting for light partitioning in contrasted grass--legume intercropping systems?

PubMed

Barillot, Romain; Louarn, Gaëtan; Escobar-Gutiérrez, Abraham J; Huynh, Pierre; Combes, Didier

2011-10-01

Most studies dealing with light partitioning in intercropping systems have used statistical models based on the turbid medium approach, thus assuming homogeneous canopies. However, these models could not be directly validated although spatial heterogeneities could arise in such canopies. The aim of the present study was to assess the ability of the turbid medium approach to accurately estimate light partitioning within grass-legume mixed canopies. Three contrasted mixtures of wheat-pea, tall fescue-alfalfa and tall fescue-clover were sown according to various patterns and densities. Three-dimensional plant mock-ups were derived from magnetic digitizations carried out at different stages of development. The benchmarks for light interception efficiency (LIE) estimates were provided by the combination of a light projective model and plant mock-ups, which also provided the inputs of a turbid medium model (SIRASCA), i.e. leaf area index and inclination. SIRASCA was set to gradually account for vertical heterogeneity of the foliage, i.e. the canopy was described as one, two or ten horizontal layers of leaves. Mixtures exhibited various and heterogeneous profiles of foliar distribution, leaf inclination and component species height. Nevertheless, most of the LIE was satisfactorily predicted by SIRASCA. Biased estimations were, however, observed for (1) grass species and (2) tall fescue-alfalfa mixtures grown at high density. Most of the discrepancies were due to vertical heterogeneities and were corrected by increasing the vertical description of canopies although, in practice, this would require time-consuming measurements. The turbid medium analogy could be successfully used in a wide range of canopies. However, a more detailed description of the canopy is required for mixtures exhibiting vertical stratifications and inter-/intra-species foliage overlapping. Architectural models remain a relevant tool for studying light partitioning in intercropping systems that exhibit strong vertical heterogeneities. Moreover, these models offer the possibility to integrate the effects of microclimate variations on plant growth.

Applying GRADE-CERQual to qualitative evidence synthesis findings-paper 6: how to assess relevance of the data.

PubMed

Noyes, Jane; Booth, Andrew; Lewin, Simon; Carlsen, Benedicte; Glenton, Claire; Colvin, Christopher J; Garside, Ruth; Bohren, Meghan A; Rashidian, Arash; Wainwright, Megan; Tunςalp, Özge; Chandler, Jacqueline; Flottorp, Signe; Pantoja, Tomas; Tucker, Joseph D; Munthe-Kaas, Heather

2018-01-25

The GRADE-CERQual (Confidence in Evidence from Reviews of Qualitative research) approach has been developed by the GRADE (Grading of Recommendations Assessment, Development and Evaluation) Working Group. The approach has been developed to support the use of findings from qualitative evidence syntheses in decision-making, including guideline development and policy formulation. CERQual includes four components for assessing how much confidence to place in findings from reviews of qualitative research (also referred to as qualitative evidence syntheses): (1) methodological limitations, (2) coherence, (3) adequacy of data and (4) relevance. This paper is part of a series providing guidance on how to apply CERQual and focuses on CERQual's relevance component. We developed the relevance component by searching the literature for definitions, gathering feedback from relevant research communities and developing consensus through project group meetings. We tested the CERQual relevance component within several qualitative evidence syntheses before agreeing on the current definition and principles for application. When applying CERQual, we define relevance as the extent to which the body of data from the primary studies supporting a review finding is applicable to the context (perspective or population, phenomenon of interest, setting) specified in the review question. In this paper, we describe the relevance component and its rationale and offer guidance on how to assess relevance in the context of a review finding. This guidance outlines the information required to assess relevance, the steps that need to be taken to assess relevance and examples of relevance assessments. This paper provides guidance for review authors and others on undertaking an assessment of relevance in the context of the CERQual approach. Assessing the relevance component requires consideration of potentially important contextual factors at an early stage in the review process. We expect the CERQual approach, and its individual components, to develop further as our experiences with the practical implementation of the approach increase.

Chemical composition and mixing-state of ice residuals sampled within mixed phase clouds

NASA Astrophysics Data System (ADS)

Ebert, M.; Worringen, A.; Benker, N.; Mertes, S.; Weingartner, E.; Weinbruch, S.

2010-10-01

During an intensive campaign at the high alpine research station Jungfraujoch, Switzerland, in February/March 2006 ice particle residuals within mixed-phase clouds were sampled using the Ice-counterflow virtual impactor (Ice-CVI). Size, morphology, chemical composition, mineralogy and mixing state of the ice residual and the interstitial (i.e., non-activated) aerosol particles were analyzed by scanning and transmission electron microscopy. Ice nuclei (IN) were identified from the significant enrichment of particle groups in the ice residual (IR) samples relative to the interstitial aerosol. In terms of number lead-bearing particles are enriched by a factor of approximately 25, complex internal mixtures with silicates or metal oxides as major components by a factor of 11, and mixtures of secondary aerosol and soot (C-O-S particles) by a factor of 2. Other particle groups (sulfates, sea salt, Ca-rich particles, external silicates) observed in the ice-residual samples cannot be assigned unambiguously as IN. Between 9 and 24% of all IR are Pb-bearing particles. Pb was found as major component in around 10% of these particles (PbO, PbCl2). In the other particles, Pb was found as some 100 nm sized agglomerates consisting of 3-8 nm sized primary particles (PbS, elemental Pb). C-O-S particles are present in the IR at an abundance of 17-27%. The soot component within these particles is strongly aged. Complex internal mixtures occur in the IR at an abundance of 9-15%. Most IN identified at the Jungfraujoch station are internal mixtures containing anthropogenic components (either as main or minor constituent), and it is concluded that admixture of the anthropogenic component is responsible for the increased IN efficiency within mixed phase clouds. The mixing state appears to be a key parameter for the ice nucleation behaviour that cannot be predicted from the separate components contained within the individual particles.

General baseline toxicity QSAR for nonpolar, polar and ionisable chemicals and their mixtures in the bioluminescence inhibition assay with Aliivibrio fischeri.

PubMed

Escher, Beate I; Baumer, Andreas; Bittermann, Kai; Henneberger, Luise; König, Maria; Kühnert, Christin; Klüver, Nils

2017-03-22

The Microtox assay, a bioluminescence inhibition assay with the marine bacterium Aliivibrio fischeri, is one of the most popular bioassays for assessing the cytotoxicity of organic chemicals, mixtures and environmental samples. Most environmental chemicals act as baseline toxicants in this short-term screening assay, which is typically run with only 30 min of exposure duration. Numerous Quantitative Structure-Activity Relationships (QSARs) exist for the Microtox assay for nonpolar and polar narcosis. However, typical water pollutants, which have highly diverse structures covering a wide range of hydrophobicity and speciation from neutral to anionic and cationic, are often outside the applicability domain of these QSARs. To include all types of environmentally relevant organic pollutants we developed a general baseline toxicity QSAR using liposome-water distribution ratios as descriptors. Previous limitations in availability of experimental liposome-water partition constants were overcome by reliable prediction models based on polyparameter linear free energy relationships for neutral chemicals and the COSMOmic model for charged chemicals. With this QSAR and targeted mixture experiments we could demonstrate that ionisable chemicals fall in the applicability domain. Most investigated water pollutants acted as baseline toxicants in this bioassay, with the few outliers identified as uncouplers or reactive toxicants. The main limitation of the Microtox assay is that chemicals with a high melting point and/or high hydrophobicity were outside of the applicability domain because of their low water solubility. We quantitatively derived a solubility cut-off but also demonstrated with mixture experiments that chemicals inactive on their own can contribute to mixture toxicity, which is highly relevant for complex environmental mixtures, where these chemicals may be present at concentrations below the solubility cut-off.

Effects of microcystin-LR, cylindrospermopsin and a microcystin-LR/cylindrospermopsin mixture on growth, oxidative stress and mineral content in lettuce plants (Lactuca sativa L.).

PubMed

Freitas, Marisa; Azevedo, Joana; Pinto, Edgar; Neves, Joana; Campos, Alexandre; Vasconcelos, Vitor

2015-06-01

Toxic cyanobacterial blooms are documented worldwide as an emerging environmental concern. Recent studies support the hypothesis that microcystin-LR (MC-LR) and cylindrospermopsin (CYN) produce toxic effects in crop plants. Lettuce (Lactuca sativa L.) is an important commercial leafy vegetable that supplies essential elements for human nutrition; thus, the study of its sensitivity to MC-LR, CYN and a MC-LR/CYN mixture is of major relevance. This study aimed to assess the effects of environmentally relevant concentrations (1, 10 and 100 µg/L) of MC-LR, CYN and a MC-LR/CYN mixture on growth, antioxidant defense system and mineral content in lettuce plants. In almost all treatments, an increase in root fresh weight was obtained; however, the fresh weight of leaves was significantly decreased in plants exposed to 100 µg/L concentrations of each toxin and the toxin mixture. Overall, GST activity was significantly increased in roots, contrary to GPx activity, which decreased in roots and leaves. The mineral content in lettuce leaves changed due to its exposure to cyanotoxins; in general, the mineral content decreased with MC-LR and increased with CYN, and apparently these effects are time and concentration-dependent. The effects of the MC-LR/CYN mixture were almost always similar to the single cyanotoxins, although MC-LR seems to be more toxic than CYN. Our results suggest that lettuce plants in non-early stages of development are able to cope with lower concentrations of MC-LR, CYN and the MC-LR/CYN mixture; however, higher concentrations (100 µg/L) can affect both lettuce yield and nutritional quality. Copyright © 2015 Elsevier Inc. All rights reserved.

Optimization of marine waste based-growth media for microbial lipase production using mixture design methodology.

PubMed

Sellami, Mohamed; Kedachi, Samiha; Frikha, Fakher; Miled, Nabil; Ben Rebah, Faouzi

2013-01-01

Lipase production by Staphylococcus xylosus and Rhizopus oryzae was investigated using a culture medium based on a mixture of synthetic medium and supernatants generated from tuna by-products and Ulva rigida biomass. The proportion of the three medium components was optimized using the simplex-centroid mixture design method (SCMD). Results indicated that the experimental data were in good agreement with predicted values, indicating that SCMD was a reliable method for determining the optimum mixture proportion of the growth medium. Maximal lipase activities of 12.5 and 23.5 IU/mL were obtained with a 50:50 (v:v) mixture of synthetic medium and tuna by-product supernatant for Staphylococcus xylosus and Rhizopus oryzae, respectively. The predicted responses from these mixture proportions were also validated experimentally.

Statistical mixture design selective extraction of compounds with antioxidant activity and total polyphenol content from Trichilia catigua.

PubMed

Lonni, Audrey Alesandra Stinghen Garcia; Longhini, Renata; Lopes, Gisely Cristiny; de Mello, João Carlos Palazzo; Scarminio, Ieda Spacino

2012-03-16

Statistical design mixtures of water, methanol, acetone and ethanol were used to extract material from Trichilia catigua (Meliaceae) barks to study the effects of different solvents and their mixtures on its yield, total polyphenol content and antioxidant activity. The experimental results and their response surface models showed that quaternary mixtures with approximately equal proportions of all four solvents provided the highest yields, total polyphenol contents and antioxidant activities of the crude extracts followed by ternary design mixtures. Principal component and hierarchical clustering analysis of the HPLC-DAD spectra of the chromatographic peaks of 1:1:1:1 water-methanol-acetone-ethanol mixture extracts indicate the presence of cinchonains, gallic acid derivatives, natural polyphenols, flavanoids, catechins, and epicatechins. Copyright © 2011 Elsevier B.V. All rights reserved.

Phase behaviour of the symmetric binary mixture from thermodynamic perturbation theory.

PubMed

Dorsaz, N; Foffi, G

2010-03-17

We study the phase behaviour of symmetric binary mixtures of hard core Yukawa (HCY) particles via thermodynamic perturbation theory (TPT). We show that all the topologies of phase diagram reported for the symmetric binary mixtures are correctly reproduced within the TPT approach. In a second step we use the capability of TPT to be straightforwardly extended to mixtures that are nonsymmetric in size. Starting from mixtures that belong to the different topologies of symmetric binary mixtures we investigate the effect on the phase behaviour when an asymmetry in the diameters of the two components is introduced. Interestingly, when the energy of interaction between unlike particles is weaker than the interaction between like particles, the propensity for the solution to demix is found to increase strongly with size asymmetry.

Response of selected plant and insect species to simulated SRM exhaust mixtures and to exhaust components from SRM fuels

NASA Technical Reports Server (NTRS)

Heck, W. W.

1980-01-01

The possible biologic effects of exhaust products from solid rocket motor (SRM) burns associated with the space shuttle are examined. The major components of the exhaust that might have an adverse effect on vegetation, HCl and Al2O3 are studied. Dose response curves for native and cultivated plants and selected insects exposed to simulated exhaust and component chemicals from SRM exhaust are presented. A system for dispensing and monitoring component chemicals of SRM exhaust (HCl and Al2O3) and a system for exposing test plants to simulated SRM exhaust (controlled fuel burns) are described. The effects of HCl, Al2O3, and mixtures of the two on the honeybee, the corn earworm, and the common lacewing and the effects of simulated exhaust on the honeybee are discussed.

Deciphering the Functional Composition of Fusogenic Liposomes

PubMed Central

Kolašinac, Rejhana; Kleusch, Christian; Braun, Tobias; Merkel, Rudolf; Csiszár, Agnes

2018-01-01

Cationic liposomes are frequently used as carrier particles for nucleic acid delivery. The most popular formulation is the equimolar mixture of two components, a cationic lipid and a neutral phosphoethanolamine. Its uptake pathway has been described as endocytosis. The presence of an aromatic molecule as a third component strongly influences the cellular uptake process and results in complete membrane fusion instead of endocytosis. Here, we systematically varied all three components of this lipid mixture and determined how efficiently the resulting particles fused with the plasma membrane of living mammalian cells. Our results show that an aromatic molecule and a cationic lipid component with conical molecular shape are essential for efficient fusion induction. While a neutral lipid is not mandatory, it can be used to control fusion efficiency and, in the most extreme case, to revert the uptake mechanism back to endocytosis. PMID:29364187

Experimental evidence for excess entropy discontinuities in glass-forming solutions.

PubMed

Lienhard, Daniel M; Zobrist, Bernhard; Zuend, Andreas; Krieger, Ulrich K; Peter, Thomas

2012-02-21

Glass transition temperatures T(g) are investigated in aqueous binary and multi-component solutions consisting of citric acid, calcium nitrate (Ca(NO(3))(2)), malonic acid, raffinose, and ammonium bisulfate (NH(4)HSO(4)) using a differential scanning calorimeter. Based on measured glass transition temperatures of binary aqueous mixtures and fitted binary coefficients, the T(g) of multi-component systems can be predicted using mixing rules. However, the experimentally observed T(g) in multi-component solutions show considerable deviations from two theoretical approaches considered. The deviations from these predictions are explained in terms of the molar excess mixing entropy difference between the supercooled liquid and glassy state at T(g). The multi-component mixtures involve contributions to these excess mixing entropies that the mixing rules do not take into account. © 2012 American Institute of Physics

Mixture modeling of multi-component data sets with application to ion-probe zircon ages

NASA Astrophysics Data System (ADS)

Sambridge, M. S.; Compston, W.

1994-12-01

A method is presented for detecting multiple components in a population of analytical observations for zircon and other ages. The procedure uses an approach known as mixture modeling, in order to estimate the most likely ages, proportions and number of distinct components in a given data set. Particular attention is paid to estimating errors in the estimated ages and proportions. At each stage of the procedure several alternative numerical approaches are suggested, each having their own advantages in terms of efficency and accuracy. The methodology is tested on synthetic data sets simulating two or more mixed populations of zircon ages. In this case true ages and proportions of each population are known and compare well with the results of the new procedure. Two examples are presented of its use with sets of SHRIMP U-238 - Pb-206 zircon ages from Palaeozoic rocks. A published data set for altered zircons from bentonite at Meishucun, South China, previously treated as a single-component population after screening for gross alteration effects, can be resolved into two components by the new procedure and their ages, proportions and standard errors estimated. The older component, at 530 +/- 5 Ma (2 sigma), is our best current estimate for the age of the bentonite. Mixture modeling of a data set for unaltered zircons from a tonalite elsewhere defines the magmatic U-238 - Pb-206 age at high precision (2 sigma +/- 1.5 Ma), but one-quarter of the 41 analyses detect hidden and significantly older cores.

Thermal and volumetric properties of methanol-hexamethylphosphortriamide mixtures under standard conditions

NASA Astrophysics Data System (ADS)

Batov, D. V.; Kustov, A. V.; Antonova, O. A.; Smirnova, N. L.

2017-02-01

Enthalpic and volumetric characteristics of mixing in a methanol (MeOH)-hexamethylphosphortriamide (HMPT, 2) mixture are studied. Based on an analysis of concentration changes in the obtained data and the calculated partial molar characteristics, it is shown that at 0.2 molar fractions > x 2 > 0.7 molar fractions, the variation in the composition of the mixture slightly alters the character of intermolecular interactions characteristic of pure components. It is found that MeOH-HMPT mixtures experience most changes in intermolecular interaction and structure within the range of 0.2-0.7 molar fractions of HMPT.

Folk medicinal plant mixtures: Establishing a protocol for further studies.

PubMed

Gras, Airy; Parada, Montse; Rigat, Montse; Vallès, Joan; Garnatje, Teresa

2018-03-25

Most ethnobotanical research bases its analyses on individual taxa catalogues and their uses, rather than on mixtures. However, mixtures constitute an important chapter of our different lines of research and they represent a large volume of information. The relevance of these data in folk medicine could be explained as a response to the cure of multicausal etiology diseases or by a possible polyvalent effect of the mixture as opposed to the effect of each taxon alone. The main goals are: i) to perform qualitative and quantitative analyses of these mixtures; ii) to carry out a comparison among the mixtures in two Catalan territories and their floristic composition; iii) to assess the worth of families association; and, iv) to evaluate whether the plants claimed to be used in mixtures have contraindications or possible negative interactions according to phytopharmaceutical literature. The ultimate goal is to test a protocol that can be implemented in similar studies. We have used data on medicinal plant mixtures obtained from two extensive ethnobotanical field studies carried out in two Catalan districts, Alt Empordà and Ripollès. The quantitative analyses by means of descriptive statistics were carried out with Excel. New contributions like the implementation of the Shannon index to quantify the diversity of families in plant combinations, the creation of a new index to calculate the taxon importance in mixtures, or the use of a social network analysis to study the connection between botanical families have been employed in this work. In total, a set of 484 mixtures from Alt Empordà and Ripollès (Catalonia, Iberian Peninsula) have been analysed: 462 for human use and 22 for veterinary. Thymus vulgaris and Rosmarinus officinalis are among the most commonly used species in mixtures. The aerial part of the plant is the most used, and the anticatarrhal usage is the most frequent in both territories. A wide diversity of families has been observed in mixtures and reflects a strong bond between the number of taxa and the number of families in each mixture, being almost equal to one. The Shannon diversity index applied to mixtures has the maximum value at 0.86. No exclusive plants are used in mixtures, as reflected on the index of taxon usefulness in mixtures (ITUM), proposed in the present work. The association of families is strong between Lamiaceae (12.12%) and Asteraceae with Lamiaceae (11.69%). Finally, the informant consensus factor (0.85) reflects the strong consistency of data reported by the interviewees. The present analysis has confirmed that it is possible to study the data of plants in mixtures as thoroughly as when they are considered in isolation in an ethnofloristic catalogue, and maybe this kind of ethnobotanical investigation could be a first step for future pharmacological studies that may result in a relevant complement to the current phytotherapy market. Copyright © 2017 Elsevier B.V. All rights reserved.

Identification of chemical components of combustion emissions that affect pro-atherosclerotic vascular responses in mice

PubMed Central

Seilkop, Steven K.; Campen, Matthew J.; Lund, Amie K.; McDonald, Jacob D.; Mauderly, Joe L.

2012-01-01

Combustion emissions cause pro-atherosclerotic responses in apolipoprotein E-deficient (ApoE/−) mice, but the causal components of these complex mixtures are unresolved. In studies previously reported, ApoE−/− mice were exposed by inhalation 6 h/day for 50 consecutive days to multiple dilutions of diesel or gasoline exhaust, wood smoke, or simulated “downwind” coal emissions. In this study, the analysis of the combined four-study database using the Multiple Additive Regression Trees (MART) data mining approach to determine putative causal exposure components regardless of combustion source is reported. Over 700 physical–chemical components were grouped into 45 predictor variables. Response variables measured in aorta included endothelin-1, vascular endothelin growth factor, three matrix metalloproteinases (3, 7, 9), metalloproteinase inhibitor 2, heme-oxygenase-1, and thiobarbituric acid reactive substances. Two or three predictors typically explained most of the variation in response among the experimental groups. Overall, sulfur dioxide, ammonia, nitrogen oxides, and carbon monoxide were most highly predictive of responses, although their rankings differed among the responses. Consistent with the earlier finding that filtration of particles had little effect on responses, particulate components ranked third to seventh in predictive importance for the eight response variables. MART proved useful for identifying putative causal components, although the small number of pollution mixtures (4) can provide only suggestive evidence of causality. The potential independent causal contributions of these gases to the vascular responses, as well as possible interactions among them and other components of complex pollutant mixtures, warrant further evaluation. PMID:22486345

Identification of chemical components of combustion emissions that affect pro-atherosclerotic vascular responses in mice.

PubMed

Seilkop, Steven K; Campen, Matthew J; Lund, Amie K; McDonald, Jacob D; Mauderly, Joe L

2012-04-01

Combustion emissions cause pro-atherosclerotic responses in apolipoprotein E-deficient (ApoE/⁻) mice, but the causal components of these complex mixtures are unresolved. In studies previously reported, ApoE⁻/⁻ mice were exposed by inhalation 6 h/day for 50 consecutive days to multiple dilutions of diesel or gasoline exhaust, wood smoke, or simulated "downwind" coal emissions. In this study, the analysis of the combined four-study database using the Multiple Additive Regression Trees (MART) data mining approach to determine putative causal exposure components regardless of combustion source is reported. Over 700 physical-chemical components were grouped into 45 predictor variables. Response variables measured in aorta included endothelin-1, vascular endothelin growth factor, three matrix metalloproteinases (3, 7, 9), metalloproteinase inhibitor 2, heme-oxygenase-1, and thiobarbituric acid reactive substances. Two or three predictors typically explained most of the variation in response among the experimental groups. Overall, sulfur dioxide, ammonia, nitrogen oxides, and carbon monoxide were most highly predictive of responses, although their rankings differed among the responses. Consistent with the earlier finding that filtration of particles had little effect on responses, particulate components ranked third to seventh in predictive importance for the eight response variables. MART proved useful for identifying putative causal components, although the small number of pollution mixtures (4) can provide only suggestive evidence of causality. The potential independent causal contributions of these gases to the vascular responses, as well as possible interactions among them and other components of complex pollutant mixtures, warrant further evaluation.

Environmentally relevant chemical mixtures of concern in waters of United States tributaries to the Great Lakes

USGS Publications Warehouse

Elliott, Sarah M.; Brigham, Mark E.; Kiesling, Richard L.; Schoenfuss, Heiko L.; Jorgenson, Zachary G.

2018-01-01

The North American Great Lakes are a vital natural resource that provide fish and wildlife habitat, as well as drinking water and waste assimilation services for millions of people. Tributaries to the Great Lakes receive chemical inputs from various point and nonpoint sources, and thus are expected to have complex mixtures of chemicals. However, our understanding of the co‐occurrence of specific chemicals in complex mixtures is limited. To better understand the occurrence of specific chemical mixtures in the US Great Lakes Basin, surface water from 24 US tributaries to the Laurentian Great Lakes was collected and analyzed for diverse suites of organic chemicals, primarily focused on chemicals of concern (e.g., pharmaceuticals, personal care products, fragrances). A total of 181 samples and 21 chemical classes were assessed for mixture compositions. Basin wide, 1664 mixtures occurred in at least 25% of sites. The most complex mixtures identified comprised 9 chemical classes and occurred in 58% of sampled tributaries. Pharmaceuticals typically occurred in complex mixtures, reflecting pharmaceutical‐use patterns and wastewater facility outfall influences. Fewer mixtures were identified at lake or lake‐influenced sites than at riverine sites. As mixture complexity increased, the probability of a specific mixture occurring more often than by chance greatly increased, highlighting the importance of understanding source contributions to the environment. This empirically based analysis of mixture composition and occurrence may be used to focus future sampling efforts or mixture toxicity assessments. 

ELECTROSTATIC PRECIPITATION AN AN ALTERNATIVE METHOD FOR /IN VITRO/ EXPOSURES TO MIXTURES OF GASES AND PARTICLES

EPA Science Inventory

There is an increasing interest in examining complex urban air pollution mixtures that include both particulate and gaseous components. Conventional methodologies are unable to expose lung cells in vitro simultaneously to both particulate and gaseous pollutants that are being for...

Estimating the impact of grouping misclassification on risk prediction when using the relative potency factors method to assess mixtures risk

EPA Science Inventory

Environmental health risk assessments of chemical mixtures that rely on component approaches often begin by grouping the chemicals of concern according to toxicological similarity. Approaches that assume dose addition typically are used for groups of similarly-acting chemicals an...

Combining Toxicological and Chemical Characterization of Complex Mixtures to Understand the Impact of the Unknown Fraction

EPA Science Inventory

Toxicological assessment of adverse health outcomes associated with exposure to complex mixtures provides an integrated response of the organism (or in vitro test system) that accounts for additivity among the components (both dose and response) as well as any greater than or les...

Risk assessments for mixtures: technical methods commonly used in the United States

EPA Science Inventory

A brief (20 minute) talk on the technical approaches used by EPA and other US agencies to assess risks posed by combined exposures to one or more chemicals. The talk systemically reviews the methodologies (whole-mixtures and component-based approaches) that are or have been used ...

Conceptual Model for Assessing Criteria Air Pollutants in a Multipollutant Context: A Modified Adverse Outcome Pathway Approach

EPA Science Inventory

Background: Air pollution consists of a complex mixture of particulate and gaseous components. Individual criteria and other hazardous air pollutants have been linked to adverse respiratory and cardiovascular health outcomes. However, assessing risk of air pollutant mixtures is d...

COMPONENT-BASED AND WHOLE-MIXTURE TECHNIQUES FOR ADDRESSING THE TOXICITY OF DRINKING-WATER DISINFECTION BY-PRODUCT MIXTURES

EPA Science Inventory

Chemical disinfection of water is of direct public health benefit as it results in decreased waterborne illness. The chemicals used to disinfect water react with naturally occurring organic matter, bromide and iodide in the source water, resulting in the formation of disinfection...

POWER AND SAMPLE SIZE CALCULATIONS FOR LINEAR HYPOTHESES ASSOCIATED WITH MIXTURES OF MANY COMPONENTS USING FIXED-RATIO RAY DESIGNS

EPA Science Inventory

Response surface methodology, often supported by factorial designs, is the classical experimental approach that is widely accepted for detecting and characterizing interactions among chemicals in a mixture. In an effort to reduce the experimental effort as the number of compound...

Lunar magma transport phenomena

NASA Technical Reports Server (NTRS)

Spera, Frank J.

1992-01-01

An outline of magma transport theory relevant to the evolution of a possible Lunar Magma Ocean and the origin and transport history of the later phase of mare basaltic volcanism is presented. A simple model is proposed to evaluate the extent of fractionation as magma traverses the cold lunar lithosphere. If Apollo green glasses are primitive and have not undergone significant fractionation en route to the surface, then mean ascent rates of 10 m/s and cracks of widths greater than 40 m are indicated. Lunar tephra and vesiculated basalts suggest that a volatile component plays a role in eruption dynamics. The predominant vapor species appear to be CO CO2, and COS. Near the lunar surface, the vapor fraction expands enormously and vapor internal energy is converted to mixture kinetic energy with the concomitant high-speed ejection of vapor and pyroclasts to form lunary fire fountain deposits such as the Apollo 17 orange and black glasses and Apollo 15 green glass.

A model of professional development for urban teachers

NASA Astrophysics Data System (ADS)

Narasimhan, C.

Over the past five years, DePaul University has established a network of urban teachers who are focused on linking the learning of fundamental concepts of physics, chemistry, and biology to relevant and current discoveries in space science. One component of this effort has been a series of annual space science symposia for Chicago-area teachers. These symposia are mixtures of space science presentations by national and local scientists and discussions in areas such as curriculum and professional development, NASA resources, and communication. Since the first symposium, planning has been done in partnership with a small group of teachers who have moved into leadership positions in advancing space science in the Chicago area. This presentation will describe the evolution of the annual symposium as a professional development activity and give the results of a recent assessment project designed to measure the impact of these symposia on Chicago teachers and their classroom practices.

Cumulative Risk Assessment: An Overview of Methodological Approaches for Evaluating Combined Health Effects from Exposure to Multiple Environmental Stressors

PubMed Central

Sexton, Ken

2012-01-01

Systematic evaluation of cumulative health risks from the combined effects of multiple environmental stressors is becoming a vital component of risk-based decisions aimed at protecting human populations and communities. This article briefly examines the historical development of cumulative risk assessment as an analytical tool, and discusses current approaches for evaluating cumulative health effects from exposure to both chemical mixtures and combinations of chemical and nonchemical stressors. A comparison of stressor-based and effects-based assessment methods is presented, and the potential value of focusing on viable risk management options to limit the scope of cumulative evaluations is discussed. The ultimate goal of cumulative risk assessment is to provide answers to decision-relevant questions based on organized scientific analysis; even if the answers, at least for the time being, are inexact and uncertain. PMID:22470298

Impact vaporization: Late time phenomena from experiments

NASA Technical Reports Server (NTRS)

Schultz, P. H.; Gault, D. E.

1987-01-01

While simple airflow produced by the outward movement of the ejecta curtain can be scaled to large dimensions, the interaction between an impact-vaporized component and the ejecta curtain is more complicated. The goal of these experiments was to examine such interaction in a real system involving crater growth, ejection of material, two phased mixtures of gas and dust, and strong pressure gradients. The results will be complemented by theoretical studies at laboratory scales in order to separate the various parameters for planetary scale processes. These experiments prompt, however, the following conclusions that may have relevance at broader scales. First, under near vacuum or low atmospheric pressures, an expanding vapor cloud scours the surrounding surface in advance of arriving ejecta. Second, the effect of early-time vaporization is relatively unimportant at late-times. Third, the overpressure created within the crater cavity by significant vaporization results in increased cratering efficiency and larger aspect ratios.

Theoretical predictions for the phase stability of dense binary mixtures

NASA Astrophysics Data System (ADS)

Macfarlane, J. J.

1983-08-01

A new approach is developed for evaluating the mixing properties of binary solutions at high pressure. This involves solving Poisson's equation throughout three-dimensional cubic lattices, consistent with Thomas-Fermi-Dirac (TFD) theory. Zero temperature calculations are carried out for a variety of compositions and crystal structures in 3 pressure groups relevant to Jovian planetary interiors. Pseudopotentials based on the two-component-plasma model (with a uniform electron background) are fitted to the solid-state results, and are then used in liquid-state calculations using hard-sphere perturbation theory. TFD results if H-He solutions find critical temperatures (above which all compositions are soluble) to be approx. 0.500, and 1500 K at pressures of 10, 100, and 1000 Mbar, respectively. These temperatures are much lower than those obtained using free electron perturbation theory, where Tcrit approx. 10,000 K at 10 Mbar.

Changes in Brain Monoamines Underlie Behavioural Disruptions after Zebrafish Diet Exposure to Polycyclic Aromatic Hydrocarbons Environmental Mixtures

PubMed Central

Vignet, Caroline; Trenkel, Verena M.; Vouillarmet, Annick; Bricca, Giampiero; Bégout, Marie-Laure; Cousin, Xavier

2017-01-01

Zebrafish were exposed through diet to two environmentally relevant polycyclic aromatic hydrocarbons (PAHs) mixtures of contrasted compositions, one of pyrolytic (PY) origin and one from light crude oil (LO). Monoamine concentrations were quantified in the brains of the fish after six month of exposure. A significant decrease in noradrenaline (NA) was observed in fish exposed to both mixtures, while a decrease in serotonin (5HT) and dopamine (DA) was observed only in LO-exposed fish. A decrease in metabolites of 5HT and DA was observed in fish exposed to both mixtures. Several behavioural disruptions were observed that depended on mixtures, and parallels were made with changes in monoamine concentrations. Indeed, we observed an increase in anxiety in fish exposed to both mixtures, which could be related to the decrease in 5HT and/or NA, while disruptions of daily activity rhythms were observed in LO fish, which could be related to the decrease in DA. Taken together, these results showed that (i) chronic exposures to PAHs mixtures disrupted brain monoamine contents, which could underlie behavioural disruptions, and that (ii) the biological responses depended on mixture compositions. PMID:28273853

Less common applications of simulated moving bed chromatography in the pharmaceutical industry.

PubMed

Huthmann, E; Juza, M

2005-10-21

Simulated moving bed (SMB) chromatography is often perceived in the pharmaceutical industry as chromatographic method for separating binary mixtures, like racemates. However, SMB can also be used for unbalanced separations, i.e. binary mixtures of varying compositions and multi-component mixtures. These less common application modes of isocratic SMB chromatography are exemplified for four different compounds (racemates and diastereomers) and discussed in view of the so-called 'triangle theory' from an industrial perspective.

Improving the de-agglomeration and dissolution of a poorly water soluble drug by decreasing the agglomerate strength of the cohesive powder.

PubMed

Allahham, Ayman; Stewart, Peter J; Das, Shyamal C

2013-11-30

Influence of ternary, poorly water-soluble components on the agglomerate strength of cohesive indomethacin mixtures during dissolution was studied to explore the relationship between agglomerate strength and extent of de-agglomeration and dissolution of indomethacin (Ind). Dissolution profiles of Ind from 20% Ind-lactose binary mixtures, and ternary mixtures containing additional dibasic calcium phosphate (1% or 10%; DCP), calcium sulphate (10%) and talc (10%) were determined. Agglomerate strength distributions were estimated by Monte Carlo simulation of particle size, work of cohesion and packing fraction distributions. The agglomerate strength of Ind decreased from 1.19 MPa for the binary Ind mixture to 0.84 MPa for 1DCP:20Ind mixture and to 0.42 MPa for 1DCP:2Ind mixture. Both extent of de-agglomeration, demonstrated by the concentration of the dispersed indomethacin distribution, and extent of dispersion, demonstrated by the particle size of the dispersed indomethacin, were in descending order of 1DCP:2Ind>1DCP:20Ind>binary Ind. The addition of calcium sulphate dihydrate and talc also reduced the agglomerate strength and improved de-agglomeration and dispersion of indomethacin. While not definitively causal, the improved de-agglomeration and dispersion of a poorly water soluble drug by poorly water soluble components was related to the agglomerate strength of the cohesive matrix during dissolution. Copyright © 2013 Elsevier B.V. All rights reserved.

Amiloride-Sensitive and Amiloride-Insensitive Responses to NaCl + Acid Mixtures in Hamster Chorda Tympani Nerve

PubMed Central

Hettinger, Thomas P.; Savoy, Lawrence D.; Frank, Marion E.

2012-01-01

Component signaling in taste mixtures containing both beneficial and dangerous chemicals depends on peripheral processing. Unidirectional mixture suppression of chorda tympani (CT) nerve responses to sucrose by quinine and acid is documented for golden hamsters (Mesocricetus auratus). To investigate mixtures of NaCl and acids, we recorded multifiber responses to 50 mM NaCl, 1 and 3 mM citric acid and acetic acid, 250 μM citric acid, 20 mM acetic acid, and all binary combinations of each acid with NaCl (with and without 30 μM amiloride added). By blocking epithelial Na+ channels, amiloride treatment separated amiloride-sensitive NaCl-specific responses from amiloride-insensitive electrolyte-generalist responses, which encompass all of the CT response to the acids as well as responses to NaCl. Like CT sucrose responses, the amiloride-sensitive NaCl responses were suppressed by as much as 50% by citric acid (P = 0.001). The amiloride-insensitive electrolyte-generalist responses to NaCl + acid mixtures approximated the sum of NaCl and acid component responses. Thus, although NaCl-specific responses to NaCl were weakened in NaCl–acid mixtures, electrolyte-generalist responses to acid and NaCl, which tastes KCl-like, were transmitted undiminished in intensity to the central nervous system. The 2 distinct CT pathways are consistent with known rodent behavioral discriminations. PMID:22451526

Adsorption of binary gas mixtures in heterogeneous carbon predicted by density functional theory: on the formation of adsorption azeotropes.

PubMed

Ritter, James A; Pan, Huanhua; Balbuena, Perla B

2010-09-07

Classical density functional theory (DFT) was used to predict the adsorption of nine different binary gas mixtures in a heterogeneous BPL activated carbon with a known pore size distribution (PSD) and in single, homogeneous, slit-shaped carbon pores of different sizes. By comparing the heterogeneous results with those obtained from the ideal adsorbed solution theory and with those obtained in the homogeneous carbon, it was determined that adsorption nonideality and adsorption azeotropes are caused by the coupled effects of differences in the molecular size of the components in a gas mixture and only slight differences in the pore sizes of a heterogeneous adsorbent. For many binary gas mixtures, selectivity was found to be a strong function of pore size. As the width of a homogeneous pore increases slightly, the selectivity for two different sized adsorbates may change from being greater than unity to less than unity. This change in selectivity can be accompanied by the formation of an adsorption azeotrope when this same binary mixture is adsorbed in a heterogeneous adsorbent with a PSD, like in BPL activated carbon. These results also showed that the selectivity exhibited by a heterogeneous adsorbent can be dominated by a small number of pores that are very selective toward one of the components in the gas mixture, leading to adsorption azeotrope formation in extreme cases.

Mixtures and their risk assessment in toxicology.

PubMed

Mumtaz, Moiz M; Hansen, Hugh; Pohl, Hana R

2011-01-01

For communities generally and for persons living in the vicinity of waste sites specifically, potential exposures to chemical mixtures are genuine concerns. Such concerns often arise from perceptions of a site's higher than anticipated toxicity due to synergistic interactions among chemicals. This chapter outlines some historical approaches to mixtures risk assessment. It also outlines ATSDR's current approach to toxicity risk assessment. The ATSDR's joint toxicity assessment guidance for chemical mixtures addresses interactions among components of chemical mixtures. The guidance recommends a series of steps that include simple calculations for a systematic analysis of data leading to conclusions regarding any hazards chemical mixtures might pose. These conclusions can, in turn, lead to recommendations such as targeted research to fill data gaps, development of new methods using current science, and health education to raise awareness of residents and health care providers. The chapter also provides examples of future trends in chemical mixtures assessment.

[CoCuMnOx Photocatalyzed Oxidation of Multi-component VOCs and Kinetic Analysis].

PubMed

Meng, Hai-long; Bo, Long-li; Liu, Jia-dong; Gao, Bo; Feng, Qi-qi; Tan, Na; Xie, Shuai

2016-05-15

Solar energy absorption coating CoCuMnOx was prepared by co-precipitation method and applied to photodegrade multi- component VOCs including toluene, ethyl acetate and acetone under visible light irradiation. The photocatalytic oxidation performance of toluene, ethyl acetate and acetone was analyzed and reaction kinetics of VOCs were investigated synchronously. The research indicated that removal rates of single-component toluene, ethyl acetate and acetone were 57%, 62% and 58% respectively under conditions of 400 mg · m⁻³ initial concentration, 120 mm illumination distance, 1 g/350 cm² dosage of CoCuMnOx and 6 h of irradiation time by 100 W tungsten halogen lamp. Due to the competition among different VOCs, removal efficiencies in three-component mixture were reduced by 5%-26% as compared with single VOC. Degradation processes of single-component VOC and three-component VOCs both fitted pseudo first order reaction kinetics, and kinetic constants of toluene, ethyl acetate and acetone were 0.002, 0.002 8 and 0.002 33 min⁻¹ respectively under single-component condition. Reaction rates of VOCs in three-component mixture were 0.49-0.88 times of single components.

Toxicity evaluation of glyphosate agrochemical components using Japanese medaka (Oryzias latipes) and DNA microarray gene expression analysis.

PubMed

Uchida, Masaya; Takumi, Shota; Tachikawa, Keiko; Yamauchi, Ryoko; Goto, Yoshiyuki; Matsusaki, Hiromi; Nakamura, Hiroshi; Kagami, Yoshihiro; Kusano, Teruhiko; Arizono, Koji

2012-01-01

Using glyphosate agrochemical components, we investigated their acute toxicity to juvenile Japanese medaka (Oryzias latipes) as well as their toxic impact at gene expression level on the liver tissues of adult medaka using DNA microarray. In our acute toxicity test, juvenile medaka were exposed for 96 hr to each of the following glyphosate agrochemical components: 10~160 mg/l of glyphosate, 1.25~20 mg/l of fatty acid alkanolamide surfactant (DA), and 12~416 mg/l of a fully formulated glyphosate herbicide. As a result, LC(50) values of glyphosate, DA, and the glyphosate herbicide were > 160 mg/l, 8.5 mg/l, and 76.8 mg/l, respectively. On the other hand, adult male medaka fish were exposed to each of the glyphosate agrochemical components for 48 hr at the following concentrations: 16 mg/l of glyphosate, 0.5 mg/l of DA, and 16 mg/l-glyphosate/0.5 mg/l-DA mixture. Interestingly, DNA microarray analysis revealed that there were no significant gene expression changes in the medaka liver after exposure to glyphosate. Nevertheless, 78 and 138 genes were significantly induced by DA and the glyphosate/DA mixture, respectively. Furthermore, we identified five common genes that were affected by DA and glyphosate/DA mixture. These results suggested that glyphosate itself possessed very low toxicity as previously reported by some researchers at least to the small laboratory fish, and the major toxicity of the glyphosate agrochemical resided mainly in DA and perhaps in unintentionally generated byproduct(s) of glyphosate-DA mixture.

Oviposition Deterrent and Larvicidal and Pupaecidal Activity of Seven Essential Oils and their Major Components against Culex quinquefasciatus Say (Diptera: Culicidae): Synergism–antagonism Effects

PubMed Central

Andrade-Ochoa, Sergio; Sánchez-Aldana, Daniela; Chacón-Vargas, Karla Fabiola; Rivera-Chavira, Blanca E.; Camacho, Alejandro D.; Nogueda-Torres, Benjamín

2018-01-01

The larvicidal activity of essential oils cinnamon (Cinnamomum verum J. Presl), Mexican lime (Citrus aurantifolia Swingle) cumin (Cuminum cyminum Linnaeus), clove (Syzygium aromaticum (L.) Merr. & L.M.Perry), laurel (Laurus nobilis Linnaeus), Mexican oregano (Lippia berlandieri Schauer) and anise (Pimpinella anisum Linnaeus)) and their major components are tested against larvae and pupae of Culex quinquefasciatus Say. Third instar larvae and pupae are used for determination of lethality and mortality. Essential oils with more than 90% mortality after a 30-min treatment are evaluated at different time intervals. Of the essential oils tested, anise and Mexican oregano are effective against larvae, with a median lethal concentration (LC50) of 4.7 and 6.5 µg/mL, respectively. Anise essential oil and t-anethole are effective against pupae, with LC50 values of 102 and 48.7 µg/mL, respectively. Oregano essential oil and carvacrol also have relevant activities. A kinetic analysis of the larvicidal activity, the oviposition deterrent effect and assays of the effects of the binary mixtures of chemical components are undertaken. Results show that anethole has synergistic effects with other constituents. This same effect is observed for carvacrol and thymol. Limonene shows antagonistic effect with β-pinene. The high larvicidal and pupaecidal activities of essential oils and its components demonstrate that they can be potential substitutes for chemical compounds used in mosquitoes control programs. PMID:29443951

Are polychlorinated biphenyl residues adequately describe by aroclor mixture equivalents. Isomer-specific principal components analysis of such residues in fish and turtles

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

Schwartz, T.R.; Stalling, D.L.; Rice, C.L.

1987-01-01

Polychlorinated biphenyl (PCB) residues from fish and turtles were analyzed with SIMCA (Soft Independent Modeling of Class Analogy), a principal components analysis technique. A series of technical Aroclors were also analyzed to provide a reference data set for pattern recognition. Environmental PCB residues are often expressed in terms of relative Aroclor composition. In this work, we assessed the similarity of Aroclors to class models derived for fish and turtles to ascertain if the PCB residues in the samples could be described by an Aroclor or Aroclor mixture. Using PCA, we found that these samples could not be described by anmore » Aroclor or Aroclor mixture and that it would be inappropriate to report these samples as such. 18 references, 3 figures, 3 tables.« less

Cryogenic homogenization and sampling of heterogeneous multi-phase feedstock

DOEpatents

Doyle, Glenn Michael; Ideker, Virgene Linda; Siegwarth, James David

2002-01-01

An apparatus and process for producing a homogeneous analytical sample from a heterogenous feedstock by: providing the mixed feedstock, reducing the temperature of the feedstock to a temperature below a critical temperature, reducing the size of the feedstock components, blending the reduced size feedstock to form a homogeneous mixture; and obtaining a representative sample of the homogeneous mixture. The size reduction and blending steps are performed at temperatures below the critical temperature in order to retain organic compounds in the form of solvents, oils, or liquids that may be adsorbed onto or absorbed into the solid components of the mixture, while also improving the efficiency of the size reduction. Preferably, the critical temperature is less than 77 K (-196.degree. C.). Further, with the process of this invention the representative sample may be maintained below the critical temperature until being analyzed.

Differentiation of Chemical Components in a Binary Solvent Vapor Mixture Using Carbon/Polymer Composite-Based Chemiresistors

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

Patel, Sanjay V.; Jenkins, Mark W.; Hughes, Robert C.

1999-07-19

We demonstrate a ''universal solvent sensor'' constructed from a small array of carbon/polymer composite chemiresistors that respond to solvents spanning a wide range of Hildebrand volubility parameters. Conductive carbon particles provide electrical continuity in these composite films. When the polymer matrix absorbs solvent vapors, the composite film swells, the average separation between carbon particles increases, and an increase in film resistance results, as some of the conduction pathways are broken. The adverse effects of contact resistance at high solvent concentrations are reported. Solvent vapors including isooctane, ethanol, dlisopropyhnethylphosphonate (DIMP), and water are correctly identified (''classified'') using three chemiresistors, their compositemore » coatings chosen to span the full range of volubility parameters. With the same three sensors, binary mixtures of solvent vapor and water vapor are correctly classified, following classification, two sensors suffice to determine the concentrations of both vapor components. Polyethylene vinylacetate and polyvinyl alcohol (PVA) are two such polymers that are used to classify binary mixtures of DIMP with water vapor; the PVA/carbon-particle-composite films are sensitive to less than 0.25{degree}A relative humidity. The Sandia-developed VERI (Visual-Empirical Region of Influence) technique is used as a method of pattern recognition to classify the solvents and mixtures and to distinguish them from water vapor. In many cases, the response of a given composite sensing film to a binary mixture deviates significantly from the sum of the responses to the isolated vapor components at the same concentrations. While these nonlinearities pose significant difficulty for (primarily) linear methods such as principal components analysis, VERI handles both linear and nonlinear data with equal ease. In the present study the maximum speciation accuracy is achieved by an array containing three or four sensor elements, with the addition of more sensors resulting in a measurable accuracy decrease.« less

Biochar accelerates organic matter degradation and enhances N mineralisation during composting of poultry manure without a relevant impact on gas emissions.

PubMed

Sánchez-García, M; Alburquerque, J A; Sánchez-Monedero, M A; Roig, A; Cayuela, M L

2015-09-01

A composting study was performed to assess the impact of biochar addition to a mixture of poultry manure and barley straw. Two treatments: control (78% poultry manure + 22% barley straw, dry weight) and the same mixture amended with biochar (3% dry weight), were composted in duplicated windrows during 19 weeks. Typical monitoring parameters and gaseous emissions (CO2, CO, CH4, N2O and H2S) were evaluated during the process as well as the agronomical quality of the end-products. Biochar accelerated organic matter degradation and ammonium formation during the thermophilic phase and enhanced nitrification during the maturation phase. Our results suggest that biochar, as composting additive, improved the physical properties of the mixture by preventing the formation of clumps larger than 70 mm. It favoured microbiological activity without a relevant impact on N losses and gaseous emissions. It was estimated that biochar addition at 3% could reduce the composting time by 20%. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effect of inorganic salts on the volatility of organic acids.

PubMed

Häkkinen, Silja A K; McNeill, V Faye; Riipinen, Ilona

2014-12-02

Particulate phase reactions between organic and inorganic compounds may significantly alter aerosol chemical properties, for example, by suppressing particle volatility. Here, chemical processing upon drying of aerosols comprised of organic (acetic, oxalic, succinic, or citric) acid/monovalent inorganic salt mixtures was assessed by measuring the evaporation of the organic acid molecules from the mixture using a novel approach combining a chemical ionization mass spectrometer coupled with a heated flow tube inlet (TPD-CIMS) with kinetic model calculations. For reference, the volatility, i.e. saturation vapor pressure and vaporization enthalpy, of the pure succinic and oxalic acids was also determined and found to be in agreement with previous literature. Comparison between the kinetic model and experimental data suggests significant particle phase processing forming low-volatility material such as organic salts. The results were similar for both ammonium sulfate and sodium chloride mixtures, and relatively more processing was observed with low initial aerosol organic molar fractions. The magnitude of low-volatility organic material formation at an atmospherically relevant pH range indicates that the observed phenomenon is not only significant in laboratory conditions but is also of direct atmospheric relevance.

Cross-phase separation of nanowires and nanoparticles

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

Qian, Fang; Duoss, Eric; Han, Jinkyu

In one embodiment, a process includes creating a mixture of an aqueous component, nanowires and nanoparticles, and a hydrophobic solvent and allowing migration of the nanowires to the hydrophobic solvent, where the nanoparticles remain in the aqueous component. Moreover, the nanowires and nanoparticles are in the aqueous component before the migration.

Evaluation of biochar-anaerobic potato digestate mixtures as renewable components of horticultural potting media

USDA-ARS?s Scientific Manuscript database

Various formulations are used in horticultural potting media, with sphagnum peat moss, vermiculite and perlite currently among the most common components. We are examining a dried anaerobic digestate remaining after the fermentation of potato processing wastes to replace organic components such as p...

NIST Libraries of Peptide Fragmentation Mass Spectra Databass

National Institute of Standards and Technology Data Gateway

SRD 4 NIST Libraries of Peptide Fragmentation Mass Spectra Databass (PC database for purchase)   Interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 196 components, mostly hydrocarbons.

Improvement of a mixture experiment model relating the component proportions to the size of nanonized itraconazole particles in extemporary suspensions

DOE PAGES

Pattarino, Franco; Piepel, Greg; Rinaldi, Maurizio

2018-03-03

A paper by Foglio Bonda et al. published previously in this journal (2016, Vol. 83, pp. 175–183) discussed the use of mixture experiment design and modeling methods to study how the proportions of three components in an extemporaneous oral suspension affected the mean diameter of drug particles (Z ave). The three components were itraconazole (ITZ), Tween 20 (TW20), and Methocel® E5 (E5). This commentary addresses some errors and other issues in the previous paper, and also discusses an improved model relating proportions of ITZ, TW20, and E5 to Z ave. The improved model contains six of the 10 terms inmore » the full-cubic mixture model, which were selected using a different cross-validation procedure than used in the previous paper. In conclusion, compared to the four-term model presented in the previous paper, the improved model fit the data better, had excellent cross-validation performance, and the predicted Z ave of a validation point was within model uncertainty of the measured value.« less

Improvement of a mixture experiment model relating the component proportions to the size of nanonized itraconazole particles in extemporary suspensions.

PubMed

Pattarino, Franco; Piepel, Greg; Rinaldi, Maurizio

2018-05-30

A paper by Foglio Bonda et al. published previously in this journal (2016, Vol. 83, pp. 175-183) discussed the use of mixture experiment design and modeling methods to study how the proportions of three components in an extemporaneous oral suspension affected the mean diameter of drug particles (Z ave ). The three components were itraconazole (ITZ), Tween 20 (TW20), and Methocel® E5 (E5). This commentary addresses some errors and other issues in the previous paper, and also discusses an improved model relating proportions of ITZ, TW20, and E5 to Z ave . The improved model contains six of the 10 terms in the full-cubic mixture model, which were selected using a different cross-validation procedure than used in the previous paper. Compared to the four-term model presented in the previous paper, the improved model fit the data better, had excellent cross-validation performance, and the predicted Z ave of a validation point was within model uncertainty of the measured value. Copyright © 2018 Elsevier B.V. All rights reserved.

Improvement of a mixture experiment model relating the component proportions to the size of nanonized itraconazole particles in extemporary suspensions

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

Pattarino, Franco; Piepel, Greg; Rinaldi, Maurizio

A paper by Foglio Bonda et al. published previously in this journal (2016, Vol. 83, pp. 175–183) discussed the use of mixture experiment design and modeling methods to study how the proportions of three components in an extemporaneous oral suspension affected the mean diameter of drug particles (Z ave). The three components were itraconazole (ITZ), Tween 20 (TW20), and Methocel® E5 (E5). This commentary addresses some errors and other issues in the previous paper, and also discusses an improved model relating proportions of ITZ, TW20, and E5 to Z ave. The improved model contains six of the 10 terms inmore » the full-cubic mixture model, which were selected using a different cross-validation procedure than used in the previous paper. In conclusion, compared to the four-term model presented in the previous paper, the improved model fit the data better, had excellent cross-validation performance, and the predicted Z ave of a validation point was within model uncertainty of the measured value.« less

A modeling approach to account for toxicokinetic interactions in the calculation of biological hazard index for chemical mixtures.

PubMed

Haddad, S; Tardif, R; Viau, C; Krishnan, K

1999-09-05

Biological hazard index (BHI) is defined as biological level tolerable for exposure to mixture, and is calculated by an equation similar to the conventional hazard index. The BHI calculation, at the present time, is advocated for use in situations where toxicokinetic interactions do not occur among mixture constituents. The objective of this study was to develop an approach for calculating interactions-based BHI for chemical mixtures. The approach consisted of simulating the concentration of exposure indicator in the biological matrix of choice (e.g. venous blood) for each component of the mixture to which workers are exposed and then comparing these to the established BEI values, for calculating the BHI. The simulation of biomarker concentrations was performed using a physiologically-based toxicokinetic (PBTK) model which accounted for the mechanism of interactions among all mixture components (e.g. competitive inhibition). The usefulness of the present approach is illustrated by calculating BHI for varying ambient concentrations of a mixture of three chemicals (toluene (5-40 ppm), m-xylene (10-50 ppm), and ethylbenzene (10-50 ppm)). The results show that the interactions-based BHI can be greater or smaller than that calculated on the basis of additivity principle, particularly at high exposure concentrations. At lower exposure concentrations (e.g. 20 ppm each of toluene, m-xylene and ethylbenzene), the BHI values obtained using the conventional methodology are similar to the interactions-based methodology, confirming that the consequences of competitive inhibition are negligible at lower concentrations. The advantage of the PBTK model-based methodology developed in this study relates to the fact that, the concentrations of individual chemicals in mixtures that will not result in a significant increase in the BHI (i.e. > 1) can be determined by iterative simulation.

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

PubMed

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

2011-09-01

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