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Sample records for normal mixtures simulation

  1. The Effect of Non-normality on the Power of Randomization Tests: A Simulation Study Using Normal Mixtures

    NASA Astrophysics Data System (ADS)

    Oliveira, T. A.; Branco, F.; Oliveira, A.; Minder, C. E.

    2011-09-01

    In this paper we evaluate the impact of non-normally on the power of randomization tests for two independent groups with the fifteen densities used in Marron and Wand [19] simulation study, which can all be written as normal mixtures and are believed to model many real data situations. We evaluate the power of the randomization test, and also the power of the Student-t test, as a comparison standard, with data simulated from the fifteen Marron-Wand distributions, for 81 values of effect size (from -4.0 to 4.0, by steps of 0.1) and balanced samples of 8, 16 and 32 elements. For each situation, using modules written in R [27], we have generated 20,000 samples and, for each of these, the power of the randomization tests was estimated using 1,000 data permutations. We set the value of Type I error probability at 0.05. In general, the results show that non-normality has a moderate influence on the power of the randomizations tests and that this influence reduces with increasing sample size. When we compare the non-normal distributions with the Gaussian, in terms of power, the differences range from approximately -0.05 to 0.05 (with an exception: in the case of one of the distributions, the differences range from 0.058 to 0.362). Concerning the comparison of the randomization test with the Student-t test, it was found that they have similar power, with some advantage to the former. In general, the differences in power are insignificant (from -0.013 to 0.015), but in one case, that of a non-normal distribution with outliers, the gains reach a maximum of 0.106. It is important to note that our results were obtained with balanced groups and with the same distribution for both groups. They can not therefore be generalized to situations where the groups are not balanced, have different distributions or are heteroscedastic.

  2. Symmetric normal mixtures

    NASA Technical Reports Server (NTRS)

    Turmon, Michael

    2004-01-01

    We consider mixture density estimation under the symmetry constraint x = Az for an orthogonal matrix A. This distributional constraint implies a corresponding constraint on the mixture parameters. Focusing on the gaussian case, we derive an expectation-maximization (EM) algorithm to enforce the constraint and show results for modeling of image feature vectors.

  3. Quantiles for Finite Mixtures of Normal Distributions

    ERIC Educational Resources Information Center

    Rahman, Mezbahur; Rahman, Rumanur; Pearson, Larry M.

    2006-01-01

    Quantiles for finite mixtures of normal distributions are computed. The difference between a linear combination of independent normal random variables and a linear combination of independent normal densities is emphasized. (Contains 3 tables and 1 figure.)

  4. A Skew-Normal Mixture Regression Model

    ERIC Educational Resources Information Center

    Liu, Min; Lin, Tsung-I

    2014-01-01

    A challenge associated with traditional mixture regression models (MRMs), which rest on the assumption of normally distributed errors, is determining the number of unobserved groups. Specifically, even slight deviations from normality can lead to the detection of spurious classes. The current work aims to (a) examine how sensitive the commonly…

  5. A Skew-Normal Mixture Regression Model

    ERIC Educational Resources Information Center

    Liu, Min; Lin, Tsung-I

    2014-01-01

    A challenge associated with traditional mixture regression models (MRMs), which rest on the assumption of normally distributed errors, is determining the number of unobserved groups. Specifically, even slight deviations from normality can lead to the detection of spurious classes. The current work aims to (a) examine how sensitive the commonly…

  6. Not Quite Normal: Consequences of Violating the Assumption of Normality in Regression Mixture Models

    ERIC Educational Resources Information Center

    Van Horn, M. Lee; Smith, Jessalyn; Fagan, Abigail A.; Jaki, Thomas; Feaster, Daniel J.; Masyn, Katherine; Hawkins, J. David; Howe, George

    2012-01-01

    Regression mixture models, which have only recently begun to be used in applied research, are a new approach for finding differential effects. This approach comes at the cost of the assumption that error terms are normally distributed within classes. This study uses Monte Carlo simulations to explore the effects of relatively minor violations of…

  7. Not Quite Normal: Consequences of Violating the Assumption of Normality in Regression Mixture Models

    ERIC Educational Resources Information Center

    Van Horn, M. Lee; Smith, Jessalyn; Fagan, Abigail A.; Jaki, Thomas; Feaster, Daniel J.; Masyn, Katherine; Hawkins, J. David; Howe, George

    2012-01-01

    Regression mixture models, which have only recently begun to be used in applied research, are a new approach for finding differential effects. This approach comes at the cost of the assumption that error terms are normally distributed within classes. This study uses Monte Carlo simulations to explore the effects of relatively minor violations of…

  8. Atomistic Simulations of Bicelle Mixtures

    PubMed Central

    Jiang, Yong; Wang, Hao; Kindt, James T.

    2010-01-01

    Abstract Mixtures of long- and short-tail phosphatidylcholine lipids are known to self-assemble into a variety of aggregates combining flat bilayerlike and curved micellelike features, commonly called bicelles. Atomistic simulations of bilayer ribbons and perforated bilayers containing dimyristoylphosphatidylcholine (DMPC, di-C14 tails) and dihexanoylphosphatidylcholine (DHPC, di-C6 tails) have been carried out to investigate the partitioning of these components between flat and curved microenvironments and the stabilization of the bilayer edge by DHPC. To approach equilibrium partitioning of lipids on an achievable simulation timescale, configuration-bias Monte Carlo mutation moves were used to allow individual lipids to change tail length within a semigrand-canonical ensemble. Since acceptance probabilities for direct transitions between DMPC and DHPC were negligible, a third component with intermediate tail length (didecanoylphosphatidylcholine, di-C10 tails) was included at a low concentration to serve as an intermediate for transitions between DMPC and DHPC. Strong enrichment of DHPC is seen at ribbon and pore edges, with an excess linear density of ∼3 nm−1. The simulation model yields estimates for the onset of edge stability with increasing bilayer DHPC content between 5% and 15% DHPC at 300 K and between 7% and 17% DHPC at 323 K, higher than experimental estimates. Local structure and composition at points of close contact between pores suggest a possible mechanism for effective attractions between pores, providing a rationalization for the tendency of bicelle mixtures to aggregate into perforated vesicles and perforated sheets. PMID:20550902

  9. Atomistic simulations of bicelle mixtures.

    PubMed

    Jiang, Yong; Wang, Hao; Kindt, James T

    2010-06-16

    Mixtures of long- and short-tail phosphatidylcholine lipids are known to self-assemble into a variety of aggregates combining flat bilayerlike and curved micellelike features, commonly called bicelles. Atomistic simulations of bilayer ribbons and perforated bilayers containing dimyristoylphosphatidylcholine (DMPC, di-C(14) tails) and dihexanoylphosphatidylcholine (DHPC, di-C(6) tails) have been carried out to investigate the partitioning of these components between flat and curved microenvironments and the stabilization of the bilayer edge by DHPC. To approach equilibrium partitioning of lipids on an achievable simulation timescale, configuration-bias Monte Carlo mutation moves were used to allow individual lipids to change tail length within a semigrand-canonical ensemble. Since acceptance probabilities for direct transitions between DMPC and DHPC were negligible, a third component with intermediate tail length (didecanoylphosphatidylcholine, di-C(10) tails) was included at a low concentration to serve as an intermediate for transitions between DMPC and DHPC. Strong enrichment of DHPC is seen at ribbon and pore edges, with an excess linear density of approximately 3 nm(-1). The simulation model yields estimates for the onset of edge stability with increasing bilayer DHPC content between 5% and 15% DHPC at 300 K and between 7% and 17% DHPC at 323 K, higher than experimental estimates. Local structure and composition at points of close contact between pores suggest a possible mechanism for effective attractions between pores, providing a rationalization for the tendency of bicelle mixtures to aggregate into perforated vesicles and perforated sheets. (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  10. Not quite normal: Consequences of violating the assumption of normality in regression mixture models

    PubMed Central

    Lee Van Horn, M.; Smith, Jessalyn; Fagan, Abigail A.; Jaki, Thomas; Feaster, Daniel J.; Masyn, Katherine; Hawkins, J. David; Howe, George

    2012-01-01

    Regression mixture models are a new approach for finding differential effects which have only recently begun to be used in applied research. This approach comes at the cost of the assumption that error terms are normally distributed within classes. The current study uses Monte Carlo simulations to explore the effects of relatively minor violations of this assumption, the use of an ordered polytomous outcome is then examined as an alternative which makes somewhat weaker assumptions, and finally both approaches are demonstrated with an applied example looking at differences in the effects of family management on the highly skewed outcome of drug use. Results show that violating the assumption of normal errors results in systematic bias in both latent class enumeration and parameter estimates. Additional classes which reflect violations of distributional assumptions are found. Under some conditions it is possible to come to conclusions that are consistent with the effects in the population, but when errors are skewed in both classes the results typically no longer reflect even the pattern of effects in the population. The polytomous regression model performs better under all scenarios examined and comes to reasonable results with the highly skewed outcome in the applied example. We recommend that careful evaluation of model sensitivity to distributional assumptions be the norm when conducting regression mixture models. PMID:22754273

  11. Growth mixture modeling with non-normal distributions.

    PubMed

    Muthén, Bengt; Asparouhov, Tihomir

    2015-03-15

    A limiting feature of previous work on growth mixture modeling is the assumption of normally distributed variables within each latent class. With strongly non-normal outcomes, this means that several latent classes are required to capture the observed variable distributions. Being able to relax the assumption of within-class normality has the advantage that a non-normal observed distribution does not necessitate using more than one class to fit the distribution. It is valuable to add parameters representing the skewness and the thickness of the tails. A new growth mixture model of this kind is proposed drawing on recent work in a series of papers using the skew-t distribution. The new method is illustrated using the longitudinal development of body mass index in two data sets. The first data set is from the National Longitudinal Survey of Youth covering ages 12-23 years. Here, the development is related to an antecedent measuring socioeconomic background. The second data set is from the Framingham Heart Study covering ages 25-65 years. Here, the development is related to the concurrent event of treatment for hypertension using a joint growth mixture-survival model.

  12. Addressing extrema and censoring in pollutant and exposure data using mixture of normal distributions

    PubMed Central

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

    2013-01-01

    Background Volatile organic compounds (VOC), which include many hazardous chemicals, have been used extensively in personal, commercial and industrial products. Due to the variation in source emissions, differences in the settings and environmental conditions where exposures occur, and measurement issues, distributions of VOC concentrations can have multiple modes, heavy tails, and significant portions of data below the method detection limit (MDL). These issues challenge standard parametric distribution models needed to estimate the exposures, even after log-transformation of the data. Methods This paper considers mixture of distributions that can be directly applied to concentration and exposure data. Two types of mixture distributions are considered: the traditional finite mixture of normal distributions, and a semi-parametric Dirichlet process mixture (DPM) of normal distributions. Both methods are implemented for a sample data set obtained from the Relationship between Indoor, Outdoor and Personal Air (RIOPA) study. Performance is assessed based on goodness-of-fit criteria that compare the closeness of the density estimates with the empirical density based on data. The goodness-of-fit for the proposed density estimation methods are evaluated by a comprehensive simulation study. Results The finite mixture of normals and DPM of normals have superior performance when compared to the single normal distribution fitted to log-transformed exposure data. The advantages of using these mixture distributions are more pronounced when exposure data have heavy tails or a large fraction of data below the MDL. Distributions from the DPM provided slightly better fits than the finite mixture of normals. Additionally, the DPM method avoids certain convergence issues associated with the finite mixture of normals, and adaptively selects the number of components. Conclusions Compared to the finite mixture of normals, DPM of normals has advantages by characterizing uncertainty

  13. REFLEAK: NIST Leak/Recharge Simulation Program for Refrigerant Mixtures

    National Institute of Standards and Technology Data Gateway

    SRD 73 NIST REFLEAK: NIST Leak/Recharge Simulation Program for Refrigerant Mixtures (PC database for purchase)   REFLEAK estimates composition changes of zeotropic mixtures in leak and recharge processes.

  14. Direct Simulation of Ultrafast Detonations in Mixtures

    NASA Astrophysics Data System (ADS)

    O'Connor, Patrick D.; Long, Lyle N.; Anderson, James B.

    2005-05-01

    For nearly a century experimental measurements of the velocities of detonations in gases have been found in general agreement with those of the Chapman-Jouguet (C-J) hypothesis predicting velocities, relative to the burned gases, equal to the speed of sound in the burned gases. This was further supported by the Zeldovich — von Neumann — Döring (ZND) theories predicting Chapman-Jouguet velocities for detonations in which the shock and reaction zones are separated. However, for a very fast reaction, the shock and reaction regions overlap and the assumptions required for the C-J and ZND theories are no longer valid. Previous work with the direct simulation method established conditions for forcing the reaction and shock regions to coalesce in a detonation wave by means of a very fast exothermic reaction. The resulting detonation velocities were characterized as ultrafast, as they were found to exceed the steady-state velocities predicted by the C-J and ZND theories. Continued investigation into the ultrafast regime has allowed for the further development of this inconsistency with theory by including a heavy non-reacting gas in the mixture. The resulting gaseous mixtures closely followed the C-J predicted behavior for slow reactions, and for very fast reactions were found to produce ultrafast detonations with a substantially greater deviation from C-J behavior.

  15. Prediction of reserves using multivariate power-normal mixture distribution

    NASA Astrophysics Data System (ADS)

    Ling, Ang Siew; Hin, Pooi Ah

    2016-10-01

    Recently, in the area on stochastic loss reserving, there are a number of papers which analyze the individual claims data using the Position Dependent Marked Poisson Process. The present paper instead uses a different type of individual data. For the i-th (1≤i≤n) customer, these individual data include the sum insured si together with the amount paid yi j and the amount ai j reported but not yet paid in the j-th (1 ≤ j ≤ 6) development year. A technique based on multivariate power-normal mixture distribution is already available for predicting the future value (yi j + 1, ai j + 1) using the present year value (yi j, ai j) and the sum insured si. Presently the above technique is improved by the transformation of distribution which is defined on the whole real line to one which is non-negative and having approximately the same first four moments as the original distribution. It is found that, for the dataset considered in this paper, the improved method gives a better estimate for the reserve when compared with the chain ladder reserve estimate. Furthermore, the method is expected to provide a fairly reliable value for the Provision of Risk Margin for Adverse Deviation (PRAD).

  16. Empirical application of normal mixture GARCH and value-at-risk estimation

    NASA Astrophysics Data System (ADS)

    Kamaruzzaman, Zetty Ain; Isa, Zaidi

    2014-06-01

    Normal mixture (NM) GARCH model can capture time variation in both conditional skewness and kurtosis. In this paper, we present the general framework of Normal mixture GARCH (1,1). An empirical application is presented using Malaysia weekly stock market returns. This paper provides evidence that, for modeling stock market returns, two-component Normal mixture GARCH (1,1) model perform better than Normal, symmetric and skewed Student's t-GARCH models. This model can quantify the volatility corresponding to stable and crash market circumstances. We also consider Value-at-Risk (VaR) estimation for Normal mixture GARCH model.

  17. Normal and anomalous diffusion in highly confined hard disk fluid mixtures.

    PubMed

    Ball, C D; MacWilliam, N D; Percus, J K; Bowles, R K

    2009-02-07

    Monte Carlo simulation is used to study binary mixtures of two-dimensional hard disks, confined to long, narrow, structureless pores with hard walls, in a regime of pore sizes where the large particles exhibit single file diffusion while the small particles diffuse normally. The dynamics of the small particles can be understood in the context of a hopping time, tau(21), that measures the time it takes for a small particle to escape the single file cage formed by its large particle neighbors, and can be linked to the long time diffusion coefficient. We find that tau(21) follows a power law as a function of the reduced pore radius for a wide range of particle size ratios with an exponent, alpha, that is independent of the size ratio, but linearly dependent on the Monte Carlo step size used in the dynamic scheme. The mean squared displacement of the small particles as a function of time exhibits two dynamic crossovers. The first, from normal to anomalous diffusion, occurs at intermediate times then the system returns to normal diffusion in the long time limit. We also find that the diffusion coefficient is related to tau(21) through a power law with exponent beta=-0.5, as predicted by theory. Finally, we show that particle separation in a binary mixture will be optimal at the pore radius that causes the large particles to undergo their transition from normal to anomalous diffusion.

  18. DSMC simulation of Rayleigh-Brillouin scattering in binary mixtures

    NASA Astrophysics Data System (ADS)

    Bruno, Domenico; Frezzotti, Aldo; Ghiroldi, Gian Pietro

    2016-11-01

    Rayleigh-Brillouin scattering spectra (RBS) in dilute gas mixtures have been simulated by the Direct Simulation Monte Carlo method (DSMC). Different noble gas binary mixtures have been considered and the spectra have been simulated adopting the hard sphere collision model. It is suggested that DSMC simulations can be used in the interpretation of light scattering experiments in place of approximate kinetic models. Actually, the former have a firmer physical ground and can be readily extended to treat gas mixtures of arbitrary complexity. The results obtained confirm the capability of DSMC to predict experimental spectra and clears the way towards the simulation of polyatomic gas mixtures of interest for actual application (notably, air) where tractable kinetic model equations are still lacking.

  19. Finite Mixtures for Simultaneously Modelling Differential Effects and Non-Normal Distributions

    PubMed Central

    George, Melissa R.W.; Yang, Na; Jaki, Thomas; Feaster, Daniel J.; Lamont, Andrea E.; Wilson, Dawn K.; Horn, M. Lee Van

    2015-01-01

    Regression mixture models have been increasingly applied in the social and behavioral sciences as a method for identifying differential effects of predictors on outcomes. While the typical specification of this approach is sensitive to violations of distributional assumptions, alternative methods for capturing the number of differential effects have been shown to be robust. Yet, there is still a need to better describe differential effects that exist when using regression mixture models. The current study tests a new approach that uses sets of classes (called differential effects sets) to simultaneously model differential effects and account for non-normal error distributions. Monte Carlo simulations are used to examine the performance of the approach. The number of classes needed to represent departures from normality is shown to be dependent on the degree of skew. The use of differential effects sets reduced bias in parameter estimates. Applied analyses demonstrated the implementation of the approach for describing differential effects of parental health problems on adolescent body mass index using differential effects sets approach. Findings support the usefulness of the approach which overcomes the limitations of previous approaches for handling non-normal errors. PMID:25717214

  20. Finite Mixtures for Simultaneously Modelling Differential Effects and Non-Normal Distributions.

    PubMed

    George, Melissa R W; Yang, Na; Jaki, Thomas; Feaster, Daniel J; Lamont, Andrea E; Wilson, Dawn K; Horn, M Lee Van

    2013-11-01

    Regression mixture models have been increasingly applied in the social and behavioral sciences as a method for identifying differential effects of predictors on outcomes. While the typical specification of this approach is sensitive to violations of distributional assumptions, alternative methods for capturing the number of differential effects have been shown to be robust. Yet, there is still a need to better describe differential effects that exist when using regression mixture models. The current study tests a new approach that uses sets of classes (called differential effects sets) to simultaneously model differential effects and account for non-normal error distributions. Monte Carlo simulations are used to examine the performance of the approach. The number of classes needed to represent departures from normality is shown to be dependent on the degree of skew. The use of differential effects sets reduced bias in parameter estimates. Applied analyses demonstrated the implementation of the approach for describing differential effects of parental health problems on adolescent body mass index using differential effects sets approach. Findings support the usefulness of the approach which overcomes the limitations of previous approaches for handling non-normal errors.

  1. Inference from Multiple Imputation for Missing Data Using Mixtures of Normals.

    PubMed

    Steele, Russell J; Wang, Naisyin; Raftery, Adrian E

    2010-05-01

    We consider two difficulties with standard multiple imputation methods for missing data based on Rubin's t method for confidence intervals: their often excessive width, and their instability. These problems are present most often when the number of copies is small, as is often the case when a data collection organization is making multiple completed datasets available for analysis. We suggest using mixtures of normals as an alternative to Rubin's t. We also examine the performance of improper imputation methods as an alternative to generating copies from the true posterior distribution for the missing observations. We report the results of simulation studies and analyses of data on health-related quality of life in which the methods suggested here gave narrower confidence intervals and more stable inferences, especially with small numbers of copies or non-normal posterior distributions of parameter estimates. A free R software package called MImix that implements our methods is available from CRAN.

  2. Hierarchical mixture models for longitudinal immunologic data with heterogeneity, non-normality, and missingness.

    PubMed

    Huang, Yangxin; Chen, Jiaqing; Yin, Ping

    2017-02-01

    It is a common practice to analyze longitudinal data frequently arisen in medical studies using various mixed-effects models in the literature. However, the following issues may standout in longitudinal data analysis: (i) In clinical practice, the profile of each subject's response from a longitudinal study may follow a "broken stick" like trajectory, indicating multiple phases of increase, decline and/or stable in response. Such multiple phases (with changepoints) may be an important indicator to help quantify treatment effect and improve management of patient care. To estimate changepoints, the various mixed-effects models become a challenge due to complicated structures of model formulations; (ii) an assumption of homogeneous population for models may be unrealistically obscuring important features of between-subject and within-subject variations; (iii) normality assumption for model errors may not always give robust and reliable results, in particular, if the data exhibit non-normality; and (iv) the response may be missing and the missingness may be non-ignorable. In the literature, there has been considerable interest in accommodating heterogeneity, non-normality or missingness in such models. However, there has been relatively little work concerning all of these features simultaneously. There is a need to fill up this gap as longitudinal data do often have these characteristics. In this article, our objectives are to study simultaneous impact of these data features by developing a Bayesian mixture modeling approach-based Finite Mixture of Changepoint (piecewise) Mixed-Effects (FMCME) models with skew distributions, allowing estimates of both model parameters and class membership probabilities at population and individual levels. Simulation studies are conducted to assess the performance of the proposed method, and an AIDS clinical data example is analyzed to demonstrate the proposed methodologies and to compare modeling results of potential mixture models

  3. Single file and normal dual mode diffusion in highly confined hard sphere mixtures under flow.

    PubMed

    Wanasundara, Surajith N; Spiteri, Raymond J; Bowles, Richard K

    2012-09-14

    We use Monte Carlo simulations to study the dual-mode diffusion regime of binary and tertiary mixtures of hard spheres confined in narrow cylindrical pores under the influence of an imposed flow. The flow is introduced to the dynamics by adding a small bias directed along the long axis of the pore to the random displacement of each Monte Carlo move. As a result, the motion of the particles in all the components is dominated by a drift velocity that causes the mean squared displacements to increase quadratically in the long time limit. However, an analysis of the mean squared displacements at intermediate time scales shows that components of the mixture above and below their passing thresholds still exhibit behaviors consistent with normal and single-file diffusion, respectively. The difference between the mean squared displacements of the various components is shown to go though a maximum, suggesting there may be an optimal pore diameter for the separation of mixtures exhibiting dual-mode diffusion.

  4. New approach in direct-simulation of gas mixtures

    NASA Technical Reports Server (NTRS)

    Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren

    1991-01-01

    Results are reported for an investigation of a new direct-simulation Monte Carlo method by which energy transfer and chemical reactions are calculated. The new method, which reduces to the variable cross-section hard sphere model as a special case, allows different viscosity-temperature exponents for each species in a gas mixture when combined with a modified Larsen-Borgnakke phenomenological model. This removes the most serious limitation of the usefulness of the model for engineering simulations. The necessary kinetic theory for the application of the new method to mixtures of monatomic or polyatomic gases is presented, including gas mixtures involving chemical reactions. Calculations are made for the relaxation of a diatomic gas mixture, a plane shock wave in a gas mixture, and a chemically reacting gas flow along the stagnation streamline in front of a hypersonic vehicle. Calculated results show that the introduction of different molecular interactions for each species in a gas mixture produces significant differences in comparison with a common molecular interaction for all species in the mixture. This effect should not be neglected for accurate DSMC simulations in an engineering context.

  5. 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.

  6. Viscosity Difference Measurements for Normal and Para Liquid Hydrogen Mixtures

    NASA Technical Reports Server (NTRS)

    Webeler, R.; Bedard, F.

    1961-01-01

    The absence of experimental data in the literature concerning a viscosity difference for normal and equilibrium liquid hydrogen may be attributed to the limited reproducibility of "oscillating disk" measurements in a liquid-hydrogen environment. Indeed, there is disagreement over the viscosity values for equilibrium liquid hydrogen even without proton spin considerations. Measurements presented here represent the first application of the piezoelectric alpha quartz torsional oscillator technique to liquid-hydrogen viscosity measurements.

  7. Simulation of binary mixtures with the lattice Boltzman method.

    PubMed

    Arcidiacono, S; Mantzaras, J; Ansumali, S; Karlin, I V; Frouzakis, C; Boulouchos, K B

    2006-11-01

    A lattice Boltzman model for the simulation of binary mixtures is presented. Contrary to previous models, the present formulation is able to simulate mixtures with different Schmidt numbers and arbitrary molecular mass ratio of the components. In the hydrodynamic limit, the Navier-Stokes and the Stefan-Maxwell binary diffusion equations are recovered. The model is used for the simulation of binary diffusion and mixing layers. The results are found to be in good agreement with a derived similarity solution and with the predictions of a transient spectral element code.

  8. Simulation Studies of Stratum Corneum Lipid Mixtures

    PubMed Central

    Das, Chinmay; Noro, Massimo G.; Olmsted, Peter D.

    2009-01-01

    Abstract We present atomistic molecular dynamics results for fully hydrated bilayers composed of ceramide NS-24:0, free fatty acid 24:0 and cholesterol, to address the effect of the different components in the stratum corneum (the outermost layer of skin) lipid matrix on its structural properties. Bilayers containing ceramide molecules show higher in-plane density and hence lower rate of passive transport compared to phospholipid bilayers. At physiological temperatures, for all composition ratios explored, the lipids are in a gel phase with ordered lipid tails. However, the large asymmetry in the lengths of the two tails of the ceramide molecule leads to a fluidlike environment at the bilayer midplane. The lateral pressure profiles show large local variations across the bilayer for pure ceramide or any of the two-component mixtures. Close to the skin composition ratio, the lateral pressure fluctuations are greatly suppressed, the ceramide tails from the two leaflets interdigitate significantly, the depression in local density at the interleaflet region is lowered, and the bilayers have lowered elastic moduli. This indicates that the observed composition ratio in the stratum corneum lipid layer is responsible for both the good barrier properties and the stability of the lipid structure against mechanical stresses. PMID:19804725

  9. Direct Simulation of Ultrafast Detonations in Mixtures

    DTIC Science & Technology

    2005-07-13

    gases. This was further supported by the Zeldovich - von Neumann - Döring ( ZND ) theories predicting Chapman-Jouguet velocities for detonations in...for the C-J and ZND theories are no longer valid. Previous work with the direct simulation method established conditions for forcing the reaction...characterized as ultrafast, as they were found to exceed the steady-state velocities predicted by the C-J and ZND theories. Continued investigation into the

  10. 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.

  11. Program computes equilibrium normal shock and stagnation point solutions for arbitrary gas mixtures

    NASA Technical Reports Server (NTRS)

    Callis, L. B.; Kemper, J. T.

    1967-01-01

    Program computes solutions for flow parameters in arbitrary gas mixtures behind a normal and a reflected normal shock, for in-flight and shock-tube stagnation conditions. Equilibrium flow calculations are made by a free-energy minimization technique coupled with the steady-flow conservation equations and a modified Newton-Raphson iterative scheme.

  12. Simulation of Nonisothermal Multiphase Flows of Binary Mixtures in a Porous Media

    NASA Astrophysics Data System (ADS)

    Afanasyev, A. A.

    2010-12-01

    Hydrodynamic simulation of processes in a geothermal system is complicated due to a wide ranges of pressure and temperature in the flows. In deep regions of a system pressure and temperature can be above critical point of water while near the surface normal conditions take place. The transition from a supercritical fluid to a subcritical water and vapor in the flows strongly complicates hydrodynamic simulations. In the case when a geothermal system is saturated with a binary mixture the simulation is much more complex because instead of a single critical point there exist critical lines in a space of thermodynamic parameters of the mixture. Moreover in general case the mixture can split not only in two phases of liquid and gaseous types but also in two dense phases of liquid type and even in three phases. A new approach is proposed for effective simulation of hydrodynamic processes in sub- and supercritical conditions. As opposed to classical thermodynamic phase equilibrium of the mixture is determined via pressure, enthalpy and composition. These variables help to avoid mathematical singularities at critical conditions and allow to determine three phase states. In classical methods a cubic equation of state is used to calculate properties of a mixture for hydrodynamic simulations. In the proposed approach this equation is used prior to hydrodynamic to calculate thermodynamic potential of the mixture in pressure, enthalpy and composition variables. This allows to perform once all complex calculations of the properties prior to hydrodynamic simulations and results in sufficient acceleration of calculations. The potential is used in a problem of conditional extremum for mixture multiphase equilibrium determination in hydrodynamic simulations. This problem of conditional extremum closes transport equations. The approach is applied to simulations of high-temperature water-carbon dioxide mixture flows in a porous media. The mixture phase diagram is analyzed and zones of

  13. Bragg diffraction for normal and obliquely circularly polarized light due a new chiral mixture

    NASA Astrophysics Data System (ADS)

    Castro-Garay, P.; Manzanares-Martinez, J.; Corella-Madueño, A.; Rosas-Burgos, A.; Lizola, Josue; Clark, Marielena; Palma, Lillian

    2015-09-01

    We have found experimentally the transmittance of normal incident circularly polarized light due to new chiral mixture that was distorted by electric field. The chiral mixture was achieved by mixtures of two nematic liquid crystals (5OCB and 5CB) and S-1-bromo-2-methylbutane. We have found a regime of circular Bragg diffraction for certain values of concentrations and thickness. Optical diffraction phenomenon have received particular attention in research for optical and electro-optical applications, such as low -voltage modulators, reflective phase gratings and smart reflectors.

  14. Modelling complex geological circular data with the projected normal distribution and mixtures of von Mises distributions

    NASA Astrophysics Data System (ADS)

    Lark, R. M.; Clifford, D.; Waters, C. N.

    2014-07-01

    Circular data are commonly encountered in the earth sciences and statistical descriptions and inferences about such data are necessary in structural geology. In this paper we compare two statistical distributions appropriate for complex circular data sets: the mixture of von Mises and the projected normal distribution. We show how the number of components in a mixture of von Mises distribution may be chosen, and how one may choose between the projected normal distribution and the mixture of von Mises for a particular data set. We illustrate these methods with a few structural geological data, showing how the fitted models can complement geological interpretation and permit statistical inference. One of our data sets suggests a special case of the projected normal distribution which we discuss briefly.

  15. Modelling complex geological angular data with the Projected Normal distribution and mixtures of von Mises distributions

    NASA Astrophysics Data System (ADS)

    Lark, R. M.; Clifford, D.; Waters, C. N.

    2013-12-01

    Angular data are commonly encountered in the earth sciences and statistical descriptions and inferences about such data are necessary in structural geology. In this paper we compare two statistical distributions appropriate for complex angular data sets: the mixture of von Mises and the projected normal distribution. We show how the number of components in a mixture of von Mises distribution may be chosen, and how one may chose between the projected normal distribution and mixture of von Mises for a particular data set. We illustrate these methods with some structural geological data, showing how the fitted models can complement geological interpretation and permit statistical inference. One of our data sets suggests a special case of the projected normal distribution which we discuss briefly.

  16. Robust Bayesian Analysis of Heavy-tailed Stochastic Volatility Models using Scale Mixtures of Normal Distributions

    PubMed Central

    Abanto-Valle, C. A.; Bandyopadhyay, D.; Lachos, V. H.; Enriquez, I.

    2009-01-01

    A Bayesian analysis of stochastic volatility (SV) models using the class of symmetric scale mixtures of normal (SMN) distributions is considered. In the face of non-normality, this provides an appealing robust alternative to the routine use of the normal distribution. Specific distributions examined include the normal, student-t, slash and the variance gamma distributions. Using a Bayesian paradigm, an efficient Markov chain Monte Carlo (MCMC) algorithm is introduced for parameter estimation. Moreover, the mixing parameters obtained as a by-product of the scale mixture representation can be used to identify outliers. The methods developed are applied to analyze daily stock returns data on S&P500 index. Bayesian model selection criteria as well as out-of- sample forecasting results reveal that the SV models based on heavy-tailed SMN distributions provide significant improvement in model fit as well as prediction to the S&P500 index data over the usual normal model. PMID:20730043

  17. Molecular dynamics simulation of binary mixtures of molten alkali carbonates

    NASA Astrophysics Data System (ADS)

    Tissen, J. T. W. M.; Janssen, G. J. M.; van der Eerden, P.

    Molecular dynamics simulations have been performed on three binary eutectic mixtures: Li/NaCO3 (53-47 mol%), Li/KCO3 (62-38 mol%) and KCO3 (43-57 mol%) at 1200 K. The short-range order in the mixtures differs in many respects from the short-range order found in the pure components. The Li+ ions are coordinated by a smaller number of oxygen atoms, the Na+ and K+ ions by a larger number. The Li+ ions become trapped in their first coordination shell, leaving relatively more space for the larger atoms. This feature is the cause of the often-observed non-additivity of the dynamic properties of these mixtures, such as the Chemla effect in Li/KCO3, the large negative deviations from linear additivity for the electrical conductivity, as well as the dependence of the self-diffusion coefficient of the cations on the Li2CO3 content.

  18. Mixture of normal distributions in multivariate null intercept measurement error model.

    PubMed

    Aoki, Reiko; Pinto Júnior, Dorival Leão; Achcar, Jorge Alberto; Bolfarine, Heleno

    2006-01-01

    In this paper we propose the use of a multivariate null intercept measurement error model, where the true unobserved value of the covariate follows a mixture of two normal distributions. The proposed model is applied to a dental clinical trial presented in Hadgu and Koch (1999). A Bayesian approach is considered and a Gibbs Sampler is used to perform the computations.

  19. Liquid-Gas Mixtures in Contact with Walls: Molecular Simulations

    NASA Astrophysics Data System (ADS)

    Markus Dammer, Stephan

    2005-11-01

    We perform molecular dynamics simulations of liquid-gas mixtures in contact to solid walls. We present results concerning Lennard-Jones systems composed of three particle species, namely liquid, foreign gas, and wall particles, which are frozen on a lattice: (i) Close to the wall we observe a layering of the fluid which becomes more pronounced for increasingly hydrophilic walls. (ii) Close to smooth hydrophobic walls we find a two orders of magnitude increase in the number density of gas, which will favor bubble nucleation. (iii) To characterize the walls, we determined the contact angle by simulations of droplets and compare the result to Laplace's estimate of surface energies.

  20. Kinetic Method for Hydrogen-Deuterium-Tritium Mixture Distillation Simulation

    SciTech Connect

    Sazonov, A.B.; Kagramanov, Z.G.; Magomedbekov, E.P.

    2005-07-15

    Simulation of hydrogen distillation plants requires mathematical procedures suitable for multicomponent systems. In most of the present-day simulation methods a distillation column is assumed to be composed of theoretical stages, or plates. However, in the case of a multicomponent mixture theoretical plate does not exist.An alternative kinetic method of simulation is depicted in the work. According to this method a system of mass-transfer differential equations is solved numerically. Mass-transfer coefficients are estimated with using experimental results and empirical equations.Developed method allows calculating the steady state of a distillation column as well as its any non-steady state when initial conditions are given. The results for steady states are compared with ones obtained via Thiele-Geddes theoretical stage technique and the necessity of using kinetic method is demonstrated. Examples of a column startup period and periodic distillation simulations are shown as well.

  1. Molecular dynamics simulation study of binary fullerene mixtures

    NASA Astrophysics Data System (ADS)

    Ruberto, R.; Abramo, M. C.; Caccamo, C.

    2004-10-01

    We report constant-pressure molecular dynamics (MD) simulations of binary C60/Cn fullerene-mixtures ( n=70 , 76, 84, 96) modeled in terms of a spherically symmetric two-body potential. By starting from a liquid configuration of the system, we cool mixtures down to freezing and beyond, until room temperature is reached, in order to verify the formation of solid solutions, namely, of configurations characterized by a unique crystalline lattice whose sites are randomly occupied by the two component fullerene species. We first explore the entire concentration range of the C60x/C70(1-x)(0mixture and find fairly good agreement with experimental data, exhibiting partial reciprocal solubility of the two components into each other with an immiscibility gap at intermediate compositions. In fact, the system we simulate forms substitutional solid solutions over a wide range of concentrations except for 0.3⩽x⩽0.5 ; over such an interval, it turns out that the initially liquid mixture can be supercooled down to relatively low temperatures, until eventually a glassy phase is formed. The study is then extended to fullerene mixtures of molecular diameter ratio α=σC60/σCn smaller than in C60/C70 (where α=0.93 ), as is the case for C60/C76 (α=0.89) , C60/C84(α=0.85) and C60/C96 (α=0.79) . The effect of the size mismatch between the two species is dramatic: The solid immiscibility region rapidly expands even upon a tiny reduction of α , with formation of an amorphous phase at sufficiently low temperature, as found for the C60/C70 mixture. For the smallest α(C60/C96) cocrystallization of the two components turns out to be forbidden over the whole concentration axis. A mapping of the MD evidences of the fullerene mixtures’ phase behavior onto the phase diagram of binary hard-sphere mixtures (determined by other authors) turns out to be worthwhile and enlightnening. In particular, size ratio effects and the onset of glassy phases emerge in qualitative good agreement

  2. Rapid classification of simulated street drug mixtures using Raman spectroscopy and principal component analysis.

    PubMed

    Noonan, Kathryn Y; Tonge, Lindsey A; Fenton, Owen S; Damiano, David B; Frederick, Kimberley A

    2009-07-01

    The ability to accurately and noninvasively analyze illicit drugs is important for criminal investigations and prosecution. Current methods involve significant sample pretreatment and most are destructive. The goal of this work is to develop a method based on Raman spectroscopy to classify simulated street drug mixtures composed of one drug component and up to three cutting agents including those routinely found in confiscated illicit street drug mixtures. Spectra were collected on both a homebuilt instrument using a HeNe laser and on a handheld commercial instrument with a 785 nm light source. Mixtures were prepared with drug concentrations ranging from 10 to 100 percent. Optimal preprocessing for the data set included truncating, Savitzky-Golay smoothing, normalization, differentiating, and mean centering. Using principal component analysis (PCA), it was possible to resolve the spectral differences between benzocaine, lidocaine, isoxsuprine, and norephedrine and correctly classify them 100 percent of the time.

  3. Computer simulation-molecular-thermodynamic framework to predict the micellization behavior of mixtures of surfactants: application to binary surfactant mixtures.

    PubMed

    Iyer, Jaisree; Mendenhall, Jonathan D; Blankschtein, Daniel

    2013-05-30

    We present a computer simulation-molecular-thermodynamic (CSMT) framework to model the micellization behavior of mixtures of surfactants in which hydration information from all-atomistic simulations of surfactant mixed micelles and monomers in aqueous solution is incorporated into a well-established molecular-thermodynamic framework for mixed surfactant micellization. In addition, we address the challenges associated with the practical implementation of the CSMT framework by formulating a simpler mixture CSMT model based on a composition-weighted average approach involving single-component micelle simulations of the mixture constituents. We show that the simpler mixture CSMT model works well for all of the binary surfactant mixtures considered, except for those containing alkyl ethoxylate surfactants, and rationalize this finding molecularly. The mixture CSMT model is then utilized to predict mixture CMCs, and we find that the predicted CMCs compare very well with the experimental CMCs for various binary mixtures of linear surfactants. This paper lays the foundation for the mixture CSMT framework, which can be used to predict the micellization properties of mixtures of surfactants that possess a complex chemical architecture, and are therefore not amenable to traditional molecular-thermodynamic modeling.

  4. Using regression mixture models with non-normal data: Examining an ordered polytomous approach

    PubMed Central

    George, Melissa R. W.; Yang, Na; Smith, Jessalyn; Jaki, Thomas; Feaster, Dan; Masyn, Katherine; Howe, George

    2012-01-01

    Mild to moderate skew in errors can substantially impact regression mixture model results; one approach for overcoming this includes transforming the outcome into an ordered categorical variable and using a polytomous regression mixture model. This is effective for retaining differential effects in the population; however, bias in parameter estimates and model fit warrant further examination of this approach at higher levels of skew. The current study used Monte Carlo simulations; three thousand observations were drawn from each of two subpopulations differing in the effect of X on Y. Five hundred simulations were performed in each of the ten scenarios varying in levels of skew in one or both classes. Model comparison criteria supported the accurate two class model, preserving the differential effects, while parameter estimates were notably biased. The appropriate number of effects can be captured with this approach but we suggest caution when interpreting the magnitude of the effects. PMID:23687397

  5. Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics

    NASA Astrophysics Data System (ADS)

    Petsev, Nikolai D.; Leal, L. Gary; Shell, M. Scott

    2016-02-01

    Smoothed dissipative particle dynamics (SDPD) [P. Español and M. Revenga, Phys. Rev. E 67, 026705 (2003)] is a thermodynamically consistent particle-based continuum hydrodynamics solver that features scale-dependent thermal fluctuations. We obtain a new formulation of this stochastic method for ideal two-component mixtures through a discretization of the advection-diffusion equation with thermal noise in the concentration field. The resulting multicomponent approach is consistent with the interpretation of the SDPD particles as moving volumes of fluid and reproduces the correct fluctuations and diffusion dynamics. Subsequently, we provide a general multiscale multicomponent SDPD framework for simulations of molecularly miscible systems spanning length scales from nanometers to the non-fluctuating continuum limit. This approach reproduces appropriate equilibrium properties and is validated with simulation of simple one-dimensional diffusion across multiple length scales.

  6. Soil signature simulation of complex mixtures and particle size distributions

    NASA Astrophysics Data System (ADS)

    Carson, Tyler; Bachmann, Charles M.; Salvaggio, Carl

    2015-09-01

    Soil reflectance signatures were modeled using the digital imaging and remote sensing image generation model and Blender three-dimensional (3-D) graphic design software. Using these tools, the geometry, radiometry, and chemistry of quartz and magnetite were exploited to model the presence of particle size and porosity effects in the visible and the shortwave infrared spectrum. Using the physics engines within the Blender 3-D graphic design software, physical representations of granular soil scenes were created. Each scene characterized a specific particle distribution and density. Chemical and optical properties of pure quartz and magnetite were assigned to particles in the scene based on particle size. This work presents a model to describe an observed phase-angle dependence of beach sand density. Bidirectional reflectance signatures were simulated for targets of varying size distribution and density. This model provides validation for a phenomenological trade space between density and particle size distribution in complex, heterogeneous soil mixtures. It also confirms the suggestion that directional reflectance signatures can be defined by intimate mixtures that depend on pore spacing. The study demonstrated that by combining realistic target geometry and spectral measurements of pure quartz and magnetite, effects of soil particle size and density could be modeled without functional data fitting or rigorous analysis of material dynamics. This research does not use traditional function-based models for simulation. The combination of realistic geometry, physically viable particle structure, and first-principles ray-tracing enables the ability to represent signature changes that have been observed in experimental observations.

  7. Population annealing simulations of a binary hard-sphere mixture

    NASA Astrophysics Data System (ADS)

    Callaham, Jared; Machta, Jonathan

    2017-06-01

    Population annealing is a sequential Monte Carlo scheme well suited to simulating equilibrium states of systems with rough free energy landscapes. Here we use population annealing to study a binary mixture of hard spheres. Population annealing is a parallel version of simulated annealing with an extra resampling step that ensures that a population of replicas of the system represents the equilibrium ensemble at every packing fraction in an annealing schedule. The algorithm and its equilibration properties are described, and results are presented for a glass-forming fluid composed of a 50/50 mixture of hard spheres with diameter ratio of 1.4:1. For this system, we obtain precise results for the equation of state in the glassy regime up to packing fractions φ ≈0.60 and study deviations from the Boublik-Mansoori-Carnahan-Starling-Leland equation of state. For higher packing fractions, the algorithm falls out of equilibrium and a free volume fit predicts jamming at packing fraction φ ≈0.667 . We conclude that population annealing is an effective tool for studying equilibrium glassy fluids and the jamming transition.

  8. On the asymptotic improvement of supervised learning by utilizing additional unlabeled samples - Normal mixture density case

    NASA Technical Reports Server (NTRS)

    Shahshahani, Behzad M.; Landgrebe, David A.

    1992-01-01

    The effect of additional unlabeled samples in improving the supervised learning process is studied in this paper. Three learning processes. supervised, unsupervised, and combined supervised-unsupervised, are compared by studying the asymptotic behavior of the estimates obtained under each process. Upper and lower bounds on the asymptotic covariance matrices are derived. It is shown that under a normal mixture density assumption for the probability density function of the feature space, the combined supervised-unsupervised learning is always superior to the supervised learning in achieving better estimates. Experimental results are provided to verify the theoretical concepts.

  9. On the asymptotic improvement of supervised learning by utilizing additional unlabeled samples - Normal mixture density case

    NASA Technical Reports Server (NTRS)

    Shahshahani, Behzad M.; Landgrebe, David A.

    1992-01-01

    The effect of additional unlabeled samples in improving the supervised learning process is studied in this paper. Three learning processes. supervised, unsupervised, and combined supervised-unsupervised, are compared by studying the asymptotic behavior of the estimates obtained under each process. Upper and lower bounds on the asymptotic covariance matrices are derived. It is shown that under a normal mixture density assumption for the probability density function of the feature space, the combined supervised-unsupervised learning is always superior to the supervised learning in achieving better estimates. Experimental results are provided to verify the theoretical concepts.

  10. Partially linear models with autoregressive scale-mixtures of normal errors: A Bayesian approach

    NASA Astrophysics Data System (ADS)

    Ferreira, Guillermo; Castro, Mauricio; Lachos, Victor H.

    2012-10-01

    Normality and independence of error terms is a typical assumption for partial linear models. However, such an assumption may be unrealistic on many fields such as economics, finance and biostatistics. In this paper, we develop a Bayesian analysis for partial linear model with first-order autoregressive errors belonging to the class of scale mixtures of normal (SMN) distributions. The proposed model provides a useful generalization of the symmetrical linear regression models with independent error, since the error distribution cover both correlated and thick-tailed distribution, and has a convenient hierarchical representation allowing to us an easily implementation of a Markov chain Monte Carlo (MCMC) scheme. In order to examine the robustness of this distribution against outlying and influential observations, we present a Bayesian case deletion influence diagnostics based on the Kullback-Leibler (K-L) divergence. The proposed methodology is applied to the Cuprum Company monthly returns.

  11. Multivariate stochastic simulation with subjective multivariate normal distributions

    Treesearch

    P. J. Ince; J. Buongiorno

    1991-01-01

    In many applications of Monte Carlo simulation in forestry or forest products, it may be known that some variables are correlated. However, for simplicity, in most simulations it has been assumed that random variables are independently distributed. This report describes an alternative Monte Carlo simulation technique for subjectively assesed multivariate normal...

  12. Simulating asymmetric colloidal mixture with adhesive hard sphere model.

    PubMed

    Jamnik, A

    2008-06-21

    Monte Carlo simulation and Percus-Yevick (PY) theory are used to investigate the structural properties of a two-component system of the Baxter adhesive fluids with the size asymmetry of the particles of both components mimicking an asymmetric binary colloidal mixture. The radial distribution functions for all possible species pairs, g(11)(r), g(22)(r), and g(12)(r), exhibit discontinuities at the interparticle distances corresponding to certain combinations of n and m values (n and m being integers) in the sum nsigma(1)+msigma(2) (sigma(1) and sigma(2) being the hard-core diameters of individual components) as a consequence of the impulse character of 1-1, 2-2, and 1-2 attractive interactions. In contrast to the PY theory, which predicts the delta function peaks in the shape of g(ij)(r) only at the distances which are the multiple of the molecular sizes corresponding to different linear structures of successively connected particles, the simulation results reveal additional peaks at intermediate distances originating from the formation of rigid clusters of various geometries.

  13. Mixture model normalization for non-targeted gas chromatography/mass spectrometry metabolomics data.

    PubMed

    Reisetter, Anna C; Muehlbauer, Michael J; Bain, James R; Nodzenski, Michael; Stevens, Robert D; Ilkayeva, Olga; Metzger, Boyd E; Newgard, Christopher B; Lowe, William L; Scholtens, Denise M

    2017-02-02

    Metabolomics offers a unique integrative perspective for health research, reflecting genetic and environmental contributions to disease-related phenotypes. Identifying robust associations in population-based or large-scale clinical studies demands large numbers of subjects and therefore sample batching for gas-chromatography/mass spectrometry (GC/MS) non-targeted assays. When run over weeks or months, technical noise due to batch and run-order threatens data interpretability. Application of existing normalization methods to metabolomics is challenged by unsatisfied modeling assumptions and, notably, failure to address batch-specific truncation of low abundance compounds. To curtail technical noise and make GC/MS metabolomics data amenable to analyses describing biologically relevant variability, we propose mixture model normalization (mixnorm) that accommodates truncated data and estimates per-metabolite batch and run-order effects using quality control samples. Mixnorm outperforms other approaches across many metrics, including improved correlation of non-targeted and targeted measurements and superior performance when metabolite detectability varies according to batch. For some metrics, particularly when truncation is less frequent for a metabolite, mean centering and median scaling demonstrate comparable performance to mixnorm. When quality control samples are systematically included in batches, mixnorm is uniquely suited to normalizing non-targeted GC/MS metabolomics data due to explicit accommodation of batch effects, run order and varying thresholds of detectability. Especially in large-scale studies, normalization is crucial for drawing accurate conclusions from non-targeted GC/MS metabolomics data.

  14. Sample Size Requirements in Single- and Multiphase Growth Mixture Models: A Monte Carlo Simulation Study

    ERIC Educational Resources Information Center

    Kim, Su-Young

    2012-01-01

    Just as growth mixture models are useful with single-phase longitudinal data, multiphase growth mixture models can be used with multiple-phase longitudinal data. One of the practically important issues in single- and multiphase growth mixture models is the sample size requirements for accurate estimation. In a Monte Carlo simulation study, the…

  15. Biochar-compost mixtures added to simulated golf greens increase creeping bentgrass growth

    USDA-ARS?s Scientific Manuscript database

    Mixtures of 85% sand and 15% mixtures of peat (control), a commercial biochar, a commercial biochar-compost product (CarbonizPN), and seven biochar-commercial compost mixtures were tested on the growth of creeping bentgrass (Agrostis stolonifera L. "007") in simulated golf greens. Physical properti...

  16. Response of tomato plants to simulated landfill gas mixtures

    SciTech Connect

    Arthur, J.J.; Leone, I.A.; Flower, F.B.

    1985-01-01

    The roots of tomato plants were fumigated with simulated refuse-generated gas mixtures at levels of methane (CH/sub 4/), carbon dioxide (CO/sub 2/), and oxygen (O/sub 2/) previously measured in the atmospheres of landfill cover soils associated with poor growth or death of plants. A concentration of 18% CO/sub 2/ or greater, exceeded in almost 30% of thirty-two landfills examined throughout the US, caused reduced growth and visible symptoms on tomato after 1 wk, regardless of O/sub 2/ level. Doubling the CO/sub 2/ level to that encountered in a typical local site (Edgeboro Landfill) resulted in more severe symptom development and the subsequent death of plants. Methane, in concentrations of 20% and above, found in more than 25% of the landfills visited, while not observed to be toxic per se; was associated with drastic O/sub 2/ depletion in the soil atmosphere, which activity was believed to be the cause of the plant decline.

  17. Application of normalized spectra in resolving a challenging Orphenadrine and Paracetamol binary mixture

    NASA Astrophysics Data System (ADS)

    Yehia, Ali M.; Abd El-Rahman, Mohamed K.

    2015-03-01

    Normalized spectra have a great power in resolving spectral overlap of challenging Orphenadrine (ORP) and Paracetamol (PAR) binary mixture, four smart techniques utilizing the normalized spectra were used in this work, namely, amplitude modulation (AM), simultaneous area ratio subtraction (SARS), simultaneous derivative spectrophotometry (S1DD) and ratio H-point standard addition method (RHPSAM). In AM, peak amplitude at 221.6 nm of the division spectra was measured for both ORP and PAR determination, while in SARS, concentration of ORP was determined using the area under the curve from 215 nm to 222 nm of the regenerated ORP zero order absorption spectra, in S1DD, concentration of ORP was determined using the peak amplitude at 224 nm of the first derivative ratio spectra. PAR concentration was determined directly at 288 nm in the division spectra obtained during the manipulation steps in the previous three methods. The last RHPSAM is a dual wavelength method in which two calibrations were plotted at 216 nm and 226 nm. RH point is the intersection of the two calibration lines, where ORP and PAR concentrations were directly determined from coordinates of RH point. The proposed methods were applied successfully for the determination of ORP and PAR in their dosage form.

  18. Modeling and simulation of normal and hemiparetic gait

    NASA Astrophysics Data System (ADS)

    Luengas, Lely A.; Camargo, Esperanza; Sanchez, Giovanni

    2015-09-01

    Gait is the collective term for the two types of bipedal locomotion, walking and running. This paper is focused on walking. The analysis of human gait is of interest to many different disciplines, including biomechanics, human-movement science, rehabilitation and medicine in general. Here we present a new model that is capable of reproducing the properties of walking, normal and pathological. The aim of this paper is to establish the biomechanical principles that underlie human walking by using Lagrange method. The constraint forces of Rayleigh dissipation function, through which to consider the effect on the tissues in the gait, are included. Depending on the value of the factor present in the Rayleigh dissipation function, both normal and pathological gait can be simulated. First of all, we apply it in the normal gait and then in the permanent hemiparetic gait. Anthropometric data of adult person are used by simulation, and it is possible to use anthropometric data for children but is necessary to consider existing table of anthropometric data. Validation of these models includes simulations of passive dynamic gait that walk on level ground. The dynamic walking approach provides a new perspective of gait analysis, focusing on the kinematics and kinetics of gait. There have been studies and simulations to show normal human gait, but few of them have focused on abnormal, especially hemiparetic gait. Quantitative comparisons of the model predictions with gait measurements show that the model can reproduce the significant characteristics of normal gait.

  19. Electrochemical concentration measurements for multianalyte mixtures in simulated electrorefiner salt

    NASA Astrophysics Data System (ADS)

    Rappleye, Devin Spencer

    The development of electroanalytical techniques in multianalyte molten salt mixtures, such as those found in used nuclear fuel electrorefiners, would enable in situ, real-time concentration measurements. Such measurements are beneficial for process monitoring, optimization and control, as well as for international safeguards and nuclear material accountancy. Electroanalytical work in molten salts has been limited to single-analyte mixtures with a few exceptions. This work builds upon the knowledge of molten salt electrochemistry by performing electrochemical measurements on molten eutectic LiCl-KCl salt mixture containing two analytes, developing techniques for quantitatively analyzing the measured signals even with an additional signal from another analyte, correlating signals to concentration and identifying improvements in experimental and analytical methodologies. (Abstract shortened by ProQuest.).

  20. Genetic analysis of somatic cell score in danish holsteins using a liability-normal mixture model.

    PubMed

    Madsen, P; Shariati, M M; Odegård, J

    2008-11-01

    Mixture models are appealing for identifying hidden structures affecting somatic cell score (SCS) data, such as unrecorded cases of subclinical mastitis. Thus, liability-normal mixture (LNM) models were used for genetic analysis of SCS data, with the aim of predicting breeding values for such cases of mastitis. Here, putative mastitis statuses and breeding values for liability to putative mastitis were inferred solely from SCS observations. In total, there were 395,906 test-day records for SCS from 50,607 Danish Holstein cows. Four different statistical models were fitted: A) a classical (nonmixture) random regression model for test-day SCS; B1) an LNM test-day model assuming homogeneous (co)variance components for SCS from healthy (IMI-) and infected (IMI+) udders; B2) an LNM model identical to B1, but assuming heterogeneous residual variances for SCS from IMI- and IMI+ udders; and C) an LNM model assuming fully heterogeneous (co)variance components of SCS from IMI- and IMI+ udders. For the LNM models, parameters were estimated with Gibbs sampling. For model C, variance components for SCS were lower, and the corresponding heritabilities and repeatabilities were substantially greater for SCS from IMI- udders relative to SCS from IMI+ udders. Further, the genetic correlation between SCS of IMI- and SCS of IMI+ was 0.61, and heritability for liability to putative mastitis was 0.07. Models B2 and C allocated approximately 30% of SCS records to IMI+, but for model B1 this fraction was only 10%. The correlation between estimated breeding values for liability to putative mastitis based on the model (SCS for model A) and estimated breeding values for liability to clinical mastitis from the national evaluation was greatest for model B1, followed by models A, C, and B2. This may be explained by model B1 categorizing only the most extreme SCS observations as mastitic, and such cases of subclinical infections may be the most closely related to clinical (treated) mastitis.

  1. Addressing the Problem of Switched Class Labels in Latent Variable Mixture Model Simulation Studies

    ERIC Educational Resources Information Center

    Tueller, Stephen J.; Drotar, Scott; Lubke, Gitta H.

    2011-01-01

    The discrimination between alternative models and the detection of latent classes in the context of latent variable mixture modeling depends on sample size, class separation, and other aspects that are related to power. Prior to a mixture analysis it is useful to investigate model performance in a simulation study that reflects the research…

  2. Addressing the Problem of Switched Class Labels in Latent Variable Mixture Model Simulation Studies

    ERIC Educational Resources Information Center

    Tueller, Stephen J.; Drotar, Scott; Lubke, Gitta H.

    2011-01-01

    The discrimination between alternative models and the detection of latent classes in the context of latent variable mixture modeling depends on sample size, class separation, and other aspects that are related to power. Prior to a mixture analysis it is useful to investigate model performance in a simulation study that reflects the research…

  3. An iterative procedure for obtaining maximum-likelihood estimates of the parameters for a mixture of normal distributions, Addendum

    NASA Technical Reports Server (NTRS)

    Peters, B. C., Jr.; Walker, H. F.

    1975-01-01

    New results and insights concerning a previously published iterative procedure for obtaining maximum-likelihood estimates of the parameters for a mixture of normal distributions were discussed. It was shown that the procedure converges locally to the consistent maximum likelihood estimate as long as a specified parameter is bounded between two limits. Bound values were given to yield optimal local convergence.

  4. Freezing of mixtures confined in silica nanopores: experiment and molecular simulation.

    PubMed

    Coasne, Benoit; Czwartos, Joanna; Sliwinska-Bartkowiak, Malgorzata; Gubbins, Keith E

    2010-08-28

    Freezing of mixtures confined in silica nanopores is investigated by means of experiment and molecular simulation. The experiments consist of differential scanning calorimetry and dielectric relaxation spectroscopy measurements for CCl(4)/C(6)H(5)Br mixtures confined in Vycor having pores with a mean diameter of about D=4.2 nm. Molecular simulations consist of grand canonical Monte Carlo simulations combined with the parallel tempering technique for Lennard-Jones Ar/Kr mixtures confined in a silica cylindrical nanopore with a diameter of D=3.2 nm. The experimental and molecular simulation data provide a consistent picture of freezing of mixtures in cylindrical silica nanopores having a size smaller than ten times the size of the confined molecules. No sharp change in the properties of the confined mixture occurs upon melting, which suggests that the confined system does not crystallize. In the case of the molecular simulations, this result is confirmed by the fact that except for the contact layer, the percentage of crystal-like atoms is less than 6% (whatever the temperature). The molecular simulations also show that the composition of the mixture is shifted, upon confinement, toward the component having the strongest wall/fluid attraction.

  5. Surface tension of water-alcohol mixtures from Monte Carlo simulations.

    PubMed

    Biscay, F; Ghoufi, A; Malfreyt, P

    2011-01-28

    Monte Carlo simulations are reported to predict the dependence of the surface tension of water-alcohol mixtures on the alcohol concentration. Alcohols are modeled using the anisotropic united atom model recently extended to alcohol molecules. The molecular simulations show a good agreement between the experimental and calculated surface tensions for the water-methanol and water-propanol mixtures. This good agreement with experiments is also established through the comparison of the excess surface tensions. A molecular description of the mixture in terms of density profiles and hydrogen bond profiles is used to interpret the decrease of the surface tension with the alcohol concentration and alcohol chain length.

  6. A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures

    NASA Astrophysics Data System (ADS)

    Požar, Martina; Lovrinčević, Bernarda; Zoranić, Larisa; Mijaković, Marijana; Sokolić, Franjo; Perera, Aurélien

    2016-08-01

    Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how the ideality of this type of mixtures differs from that of a textbook example of an ideal mixture. This study reveals two types of ideality, one which is related to simple disorder, such as in benzene-cyclohexane mixtures, and another found in complex disorder mixtures of associated liquids. It underlines the importance of distinguishing between concentration fluctuations, which are shared by both types of systems, and the structural heterogeneity, which characterises the second class of disorder. Methanol-1propanol mixtures are equally studied and show a quasi-ideality with many respect comparable to that of the methanol-ethanol mixtures, hinting at the existence of a super-ideality in neat mono-ol binary mixtures, driven essentially by the strong hydrogen bonding and underlying hydroxyl group clustering.

  7. Mobile Smog Simulator: New Capabilities to Study Urban Mixtures

    EPA Pesticide Factsheets

    A smog simulator developed by EPA scientists and engineers has unique capabilities that will provide information for assessing the health impacts of relevant multipollutant atmospheres and identify contributions of specific sources.

  8. Molecular dynamics simulations of the structural and thermodynamic properties of imidazolium-based ionic liquid mixtures.

    PubMed

    Méndez-Morales, T; Carrete, J; Cabeza, O; Gallego, L J; Varela, L M

    2011-09-29

    In this work, extensive molecular dynamics simulations of mixtures of alcohols of several chain lengths (methanol and ethanol) with the ionic liquids (ILs) composed of the cation 1-hexyl-3-methylimidazolium and several anions of different hydrophobicity degrees (Cl(-), BF(4)(-), PF(6)(-)) are reported. We analyze the influence of the nature of the anion, the length of the molecular chain of the alcohol, and the alcohol concentration on the thermodynamic and structural properties of the mixtures. Densities, excess molar volumes, total and partial radial distribution functions, coordination numbers, and hydrogen bond degrees are reported and analyzed for mixtures of the ILs with methanol and ethanol. The aggregation process is shown to be highly dependent on the nature of the anion and the size of the alcohol, since alcohol molecules tend to interact predominantly with the anionic part of the IL, especially in mixtures of the halogenated IL with methanol. Particularly, our results suggest that the formation of an apolar network similar to that previously reported in mixtures of ILs with water does not take place in mixtures with alcohol when the chloride anion is present, the alcohol molecules being instead homogeneously distributed in the polar network of IL. Moreover, the alcohol clusters formed in mixtures of [HMIM][PF(6)] with alcohol were found to have a smaller size than in mixtures with water. Additionally, we provide a semiquantitative analysis of the dependence of the hydrogen bonding degree of the mixtures on the alcohol concentration. © 2011 American Chemical Society

  9. Lattice-Boltzmann-Langevin simulations of binary mixtures.

    PubMed

    Thampi, Sumesh P; Pagonabarraga, Ignacio; Adhikari, R

    2011-10-01

    We report a hybrid numerical method for the solution of the Model H fluctuating hydrodynamic equations for binary mixtures. The momentum conservation equations with Landau-Lifshitz stresses are solved using the fluctuating lattice Boltzmann equation while the order parameter conservation equation with Langevin fluxes is solved using stochastic method of lines. Two methods, based on finite difference and finite volume, are proposed for spatial discretization of the order parameter equation. Special care is taken to ensure that the fluctuation-dissipation theorem is maintained at the lattice level in both cases. The methods are benchmarked by comparing static and dynamic correlations and excellent agreement is found between analytical and numerical results. The Galilean invariance of the model is tested and found to be satisfactory. Thermally induced capillary fluctuations of the interface are captured accurately, indicating that the model can be used to study nonlinear fluctuations.

  10. Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation.

    PubMed

    Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne

    2010-07-08

    Ketone and aldehyde molecules are involved in a large variety of industrial applications. Because they are mainly present mixed with other compounds, the prediction of phase equilibrium of mixtures involving these classes of molecules is of first interest particularly to design and optimize separation processes. The main goal of this work is to propose a transferable force field for ketones and aldehydes that allows accurate molecular simulations of not only pure compounds but also complex mixtures. The proposed force field is based on the anisotropic united-atoms AUA4 potential developed for hydrocarbons, and it introduces only one new atom, the carbonyl oxygen. The Lennard-Jones parameters of this oxygen atom have been adjusted on saturated thermodynamic properties of both acetone and acetaldehyde. To simulate mixtures, Monte Carlo simulations are carried out in a specific pseudoensemble which allows a direct calculation of the bubble pressure. For polar mixtures involved in this study, we show that this approach is an interesting alternative to classical calculations in the isothermal-isobaric Gibbs ensemble. The pressure-composition diagrams of polar + polar and polar + nonpolar binary mixtures are well reproduced. Mutual solubilities as well as azeotrope location, if present, are accurately predicted without any empirical binary interaction parameters or readjustment. Such result highlights the transferability of the proposed force field, which is an essential feature toward the simulation of complex oxygenated mixtures of industrial interest.

  11. Laboratory Simulation of Shear Band Development in Growth Normal Fault

    NASA Astrophysics Data System (ADS)

    Chu, Sheng-Shin; Lin, Ming-Lang

    2013-04-01

    According to the studies about active faults in metropolitan Taipei area, it has been indicated that Shanchiao Fault at the western rim of Taipei Basin is a highly active normal fault. Slip of the fault can cause deformation of shallower soil layers and lead to the destruction of infrastructures, residential building foundations and utility lines near the influenced area. It was interpreted that Shanchiao Fault is a growth normal fault based on geological drilling and dating information. Therefore in this study, a geological structure similar to growth normal fault (such as Shanchiao Fault) was constructed to simulate the slip induced ground deformation after an additional layer of sedimentation formed above the deformed normal fault. In this study, a sand box under gravity condition was formulated with non-cohesive sands in order to investigate the propagation of shear bands and surface deformation of a growth normal fault. With the presence of sedimentation layer on top of the deformed soil layer due to normal fault, the shear band developed along the previous shear band and propagated upward to the sand surface with a much faster speed comparing to the case when there is no sedimentation layer (i.e. normal fault only). The offset ratio of 1.3~1.5% (defines as the fault tip offset displacement over the thickness of soil layer) for this particular growth fault simulation is required in order to develop a shear band toward the ground surface. Based on the test results, it is concluded that if there is any seismic activity of Shanchiao Fault, with a smaller offset displacement from the fault tip, although the depositional thickness of the upper layer is very thick, the shear band could still be propagated to the ground surface and cause severe damages to the important facilities and infrastructure with Taipei Basin. Therefore, seismic design integrated with the knowledge of near-ground deformation characteristics due to this type of fault need to be emphasized in

  12. Simulation Analysis of Computer-Controlled pressurization for Mixture Ratio Control

    NASA Technical Reports Server (NTRS)

    Alexander, Leslie A.; Bishop-Behel, Karen; Benfield, Michael P. J.; Kelley, Anthony; Woodcock, Gordon R.

    2005-01-01

    A procedural code (C++) simulation was developed to investigate potentials for mixture ratio control of pressure-fed spacecraft rocket propulsion systems by measuring propellant flows, tank liquid quantities, or both, and using feedback from these measurements to adjust propellant tank pressures to set the correct operating mixture ratio for minimum propellant residuals. The pressurization system eliminated mechanical regulators in favor of a computer-controlled, servo- driven throttling valve. We found that a quasi-steady state simulation (pressure and flow transients in the pressurization systems resulting from changes in flow control valve position are ignored) is adequate for this purpose. Monte-Carlo methods are used to obtain simulated statistics on propellant depletion. Mixture ratio control algorithms based on proportional-integral-differential (PID) controller methods were developed. These algorithms actually set target tank pressures; the tank pressures are controlled by another PID controller. Simulation indicates this approach can provide reductions in residual propellants.

  13. Contribution to the Study of Normal Burning in Gaseous Carbureted Mixtures. Part I

    NASA Technical Reports Server (NTRS)

    Duchene, M R

    1930-01-01

    In the present study it is proposed to provide an equipment permitting the study of the propagation of the region of reaction in mixtures of air and carbureted gases enclosed within a cylinder. Ignition is produced at the end of compression by an electric spark. With this apparatus it is proposed to determine: 1) the influence of the richness of the explosive mixture on the rate of flame propagation; 2) the influence of the degree of volumetric compression on one of the hydrocarbons; 3) the influence of the variation of initial temperature of the mixture before compression; 4) the influence of tetraethyl-lead on the propagation - notably on the formation of the explosive wave.

  14. Discrim: a computer program using an interactive approach to dissect a mixture of normal or lognormal distributions

    USGS Publications Warehouse

    Bridges, N.J.; McCammon, R.B.

    1980-01-01

    DISCRIM is an interactive computer graphics program that dissects mixtures of normal or lognormal distributions. The program was written in an effort to obtain a more satisfactory solution to the dissection problem than that offered by a graphical or numerical approach alone. It combines graphic and analytic techniques using a Tektronix1 terminal in a time-share computing environment. The main program and subroutines were written in the FORTRAN language. ?? 1980.

  15. Molecular dynamics simulations of transport and separation of carbon dioxide-alkane mixtures in carbon nanopores.

    PubMed

    Firouzi, Mahnaz; Nezhad, Kh Molaai; Tsotsis, Theodore T; Sahimi, Muhammad

    2004-05-01

    The configurational-bias Monte Carlo method, which is used for efficient generation of molecular models of n-alkane chains, is combined for the first time with the dual control-volume grand-canonical molecular-dynamics simulation, which has been developed for studying transport of molecules in pores under an external potential gradient, to investigate transport and separation of binary mixtures of n-alkanes, as well as mixtures of CO2 and n-alkanes, in carbon nanopores. The effect of various factors, such as the temperature of the system, the composition of the mixture, and the pore size, on the separation of the mixtures is investigated. We also report the preliminary results of an experimental study of transport and separation of some of the same mixtures in a carbon molecular-sieve membrane with comparable pore sizes. The results indicate that, for the mixtures considered in this paper, even in very small carbon nanopores the energetic effects still play a dominant role in the transport and separation properties of the mixtures, whereas in a real membrane they are dominated by the membrane's morphological characteristics. As a result, for the mixtures considered, a single pore may be a grossly inadequate model of a real membrane, and hence one must resort to three-dimensional molecular pore network models of the membrane.

  16. Simulation and theory of fluid fluid interfaces in binary mixtures of hard spheres and hard rods

    NASA Astrophysics Data System (ADS)

    Bolhuis, Peter G.; Brader, Joseph M.; Schmidt, Matthias

    2003-12-01

    We consider the free interface between demixed fluid phases in a mixture of hard spheres and vanishingly thin hard rods using Monte Carlo simulations and density functional theory. Both approaches treat the full binary mixture and hence include all rod-induced many-body depletion interactions between spheres. The agreement between theoretical and simulation results for density and orientation order profiles across the interface is remarkable, even for states not far from the critical point. The simulation results confirm the previously predicted preferred vertical (parallel) alignment of rod orientation to the interface plane at the sphere-rich (sphere-poor) side. This ordering should be experimentally observable in phase-separated colloidal rod-sphere mixtures.

  17. Simulation of DNA in water/ethanol mixture

    NASA Astrophysics Data System (ADS)

    Wen, Jing; Shen, Hao; Zhai, Yan-Rong; Zhang, Feng-Shou

    2016-05-01

    The study of B-DNA in mixed solvent comprised of water and ethanol with different concentrations at 298 K has been conducted by molecular dynamics simulation. We find that the structure of DNA is easily affected by the aqueous environment. Property and structure changes of the solvent will influence the local structure of DNA helix, induce the conformation transition between different forms, and even cause the degeneration of DNA. The addition of ethanol can reduce the activity of water, changes the solvent structure around DNA. DNA in the solvent with low concentration of ethanol changes little, when the ethanol increases in the solvent, large structure changes occur at the ends of the helix first, then show the characters of A-form, the minor groove becomes wider and shallower, and the length is shortened when in the solvent with the concentration of 0.88 g/cm3. The mechanism behind is discussed, and we find the competition between the solvent molecules and counterions coupling to the free oxygen atoms of the phosphate groups, and the breaking of the spin of water both contribute to the structure changes of DNA in the simulation.

  18. Molecular dynamics simulation of a binary mixture near the lower critical point.

    PubMed

    Pousaneh, Faezeh; Edholm, Olle; Maciołek, Anna

    2016-07-07

    2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the 3D Ising universality class.

  19. Random Packings Of Rod-Sphere Mixtures Simulated By Mechanical Contraction

    NASA Astrophysics Data System (ADS)

    Kyrylyuk, Andriy V.; Wouterse, Alan; Philipse, Albert P.

    2009-06-01

    We study the random close packing of a binary mixture of spheres and rod-like particles (spherocylinders) by the mechanical contraction computer simulation. We investigate the universality in packing of near-spheres by monitoring the position and the value of the maximum in the mixture packing density as a function of the mixture composition and the rod aspect ratio. We find that independently of the mixture composition the particles pack more efficiently/densely as the rod aspect ratio is perturbed slightly from zero and the maximum density is always reached at one unique rod aspect ratio of about 0.45. The dependence of the value of the maximum packing fraction on the mixture composition (the relative rod volume fraction) is linear, exhibiting some ideality in packing of near-spheres. This counter-intuitive finding suggests that even for high rod concentrations in a rod-sphere mixture the packing is governed by local contacts between the neighboring particles, which is usually observed for dilute colloidal suspensions and granular gases, where there is no correlation between the particles. The plausible explanation for this intriguing behavior is that the correlations between the particles are completely lost in the range of distances of several particle diameters, which can be originated from the decoupling of the orientational and translational degrees of freedom of the nearly spherical rods. This gives rise to the universality and locality of random close packing of the rod-sphere mixtures.

  20. Molecular simulation study of adsorption and diffusion on silicalite for a benzene/CO2 mixture.

    PubMed

    Yue, Xiaopeng; Yang, Xiaoning

    2006-03-28

    The adsorption and diffusion of a binary mixture of supercritical CO2 and benzene on silicalite (MFI-type) have been studied through the grand canonical Monte Carlo and molecular dynamics (MD) simulations. The adsorption behavior of pure CO2 on silicalite was discussed in detail from the adsorption isotherms, adsorption sites, interaction energies, and isosteric heats of adsorption. For the mixture, the influences of temperature, pressure and composition on the adsorption isotherms have been examined. The adsorption site behavior of the mixture has been analyzed, and benzene molecules get adsorbed preferentially in the more spacious channel intersection positions. These simulation results suggest that SC-CO2 fluid can be used as an efficient desorbent of larger aromatics in the zeolite material. The diffusion characteristic for the benzene/CO2 mixture was studied on the basis of MD simulation. It was found that the large coadsorbed benzene molecule has a pronounced effect on the CO2 diffusion in the mixture, while the mobility of benzene molecules is very small due to geometrical restrictions.

  1. Simulation of flow of mixtures through anisotropic porous media using a lattice Boltzmann model.

    PubMed

    Mendoza, M; Wittel, F K; Herrmann, H J

    2010-08-01

    We propose a description for transient penetration simulations of miscible and immiscible fluid mixtures into anisotropic porous media, using the lattice Boltzmann (LB) method. Our model incorporates hydrodynamic flow, advection-diffusion, surface tension, and the possibility for global and local viscosity variations to consider various types of hardening fluids. The miscible mixture consists of two fluids, one governed by the hydrodynamic equations and one by advection-diffusion equations. We validate our model on standard problems like Poiseuille flow, the collision of a drop with an impermeable, solid interface and the deformation of the fluid due to surface tension forces. To demonstrate the applicability to complex geometries, we simulate the invasion process of mixtures into wood spruce samples.

  2. Development of a Computational Framework on Fluid-Solid Mixture Flow Simulations for the COMPASS Code

    NASA Astrophysics Data System (ADS)

    Zhang, Shuai; Morita, Koji; Shirakawa, Noriyuki; Yamamoto, Yuichi

    The COMPASS code is designed based on the moving particle semi-implicit method to simulate various complex mesoscale phenomena relevant to core disruptive accidents of sodium-cooled fast reactors. In this study, a computational framework for fluid-solid mixture flow simulations was developed for the COMPASS code. The passively moving solid model was used to simulate hydrodynamic interactions between fluid and solids. Mechanical interactions between solids were modeled by the distinct element method. A multi-time-step algorithm was introduced to couple these two calculations. The proposed computational framework for fluid-solid mixture flow simulations was verified by the comparison between experimental and numerical studies on the water-dam break with multiple solid rods.

  3. Molecular simulation of fluid mixtures in bulk and at solid-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Kern, Jesse L.

    The properties of a diverse range of mixture systems at interfaces are investigated using a variety of computational techniques. Molecular simulation is used to examine the thermodynamic, structural, and transport properties of heterogeneous systems of theoretical and practical importance. The study of binary hard-sphere mixtures at a hard wall demonstrates the high accuracy of recently developed classical-density functionals. The study of aluminum--gallium solid--liquid heterogeneous interfaces predicts a significant amount of prefreezing of the liquid by adopting the structure of the solid surface. The study of ethylene-expanded methanol within model silica mesopores shows the effect of confinement and surface functionalzation on the mixture composition and transport inside of the pores. From our molecular-dynamics study of binary hard-sphere fluid mixtures at a hard wall, we obtained high-precision calculations of the wall-fluid interfacial free energies, gamma. We have considered mixtures of varying diameter ratio, alpha = 0.7,0.8,0.9; mole fraction, x 1 = 0.25,0.50,0.75; and packing fraction, eta < 0.50. Using Gibbs-Cahn Integration, gamma is calculated from the system pressure, chemical potentials, and density profiles. Recent classical density-functional theory predictions agree very well with our results. Structural, thermodynamic, and transport properties of the aluminum--gallium solid--liquid interface at 368 K are obtained for the (100), (110), and (111) orientations using molecular dynamics. Density, potential energy, stress, and diffusion profiles perpendicular to the interface are calculated. The layers of Ga that form on the Al surface are strongly adsorbed and take the in-plane structure of the underlying crystal layers for all orientations, which results in significant compressive stress on the Ga atoms. Bulk methanol--ethylene mixtures under vapor-liquid equilibrium conditions have been characterized using Monte Carlo and molecular dynamics. The

  4. Tunable integration of absorption-membrane-adsorption for efficiently separating low boiling gas mixtures near normal temperature

    PubMed Central

    Liu, Huang; Pan, Yong; Liu, Bei; Sun, Changyu; Guo, Ping; Gao, Xueteng; Yang, Lanying; Ma, Qinglan; Chen, Guangjin

    2016-01-01

    Separation of low boiling gas mixtures is widely concerned in process industries. Now their separations heavily rely upon energy-intensive cryogenic processes. Here, we report a pseudo-absorption process for separating low boiling gas mixtures near normal temperature. In this process, absorption-membrane-adsorption is integrated by suspending suitable porous ZIF material in suitable solvent and forming selectively permeable liquid membrane around ZIF particles. Green solvents like water and glycol were used to form ZIF-8 slurry and tune the permeability of liquid membrane surrounding ZIF-8 particles. We found glycol molecules form tighter membrane while water molecules form looser membrane because of the hydrophobicity of ZIF-8. When using mixing solvents composed of glycol and water, the permeability of liquid membrane becomes tunable. It is shown that ZIF-8/water slurry always manifests remarkable higher separation selectivity than solid ZIF-8 and it could be tuned to further enhance the capture of light hydrocarbons by adding suitable quantity of glycol to water. Because of its lower viscosity and higher sorption/desorption rate, tunable ZIF-8/water-glycol slurry could be readily used as liquid absorbent to separate different kinds of low boiling gas mixtures by applying a multistage separation process in one traditional absorption tower, especially for the capture of light hydrocarbons. PMID:26892255

  5. Tunable integration of absorption-membrane-adsorption for efficiently separating low boiling gas mixtures near normal temperature.

    PubMed

    Liu, Huang; Pan, Yong; Liu, Bei; Sun, Changyu; Guo, Ping; Gao, Xueteng; Yang, Lanying; Ma, Qinglan; Chen, Guangjin

    2016-02-19

    Separation of low boiling gas mixtures is widely concerned in process industries. Now their separations heavily rely upon energy-intensive cryogenic processes. Here, we report a pseudo-absorption process for separating low boiling gas mixtures near normal temperature. In this process, absorption-membrane-adsorption is integrated by suspending suitable porous ZIF material in suitable solvent and forming selectively permeable liquid membrane around ZIF particles. Green solvents like water and glycol were used to form ZIF-8 slurry and tune the permeability of liquid membrane surrounding ZIF-8 particles. We found glycol molecules form tighter membrane while water molecules form looser membrane because of the hydrophobicity of ZIF-8. When using mixing solvents composed of glycol and water, the permeability of liquid membrane becomes tunable. It is shown that ZIF-8/water slurry always manifests remarkable higher separation selectivity than solid ZIF-8 and it could be tuned to further enhance the capture of light hydrocarbons by adding suitable quantity of glycol to water. Because of its lower viscosity and higher sorption/desorption rate, tunable ZIF-8/water-glycol slurry could be readily used as liquid absorbent to separate different kinds of low boiling gas mixtures by applying a multistage separation process in one traditional absorption tower, especially for the capture of light hydrocarbons.

  6. Understanding the interfacial behavior in isopycnic Lennard-Jones mixtures by computer simulations.

    PubMed

    Garrido, José Matías; Piñeiro, Manuel M; Mejía, Andrés; Blas, Felipe J

    2016-01-14

    The physical characterization of the singular interfacial behavior of heterogeneous fluid systems is a very important step in preliminary stages of the design process, and also in the subsequent procedures for the determination of the optimal operating conditions. Molar isopycnicity or molar density inversion is a special case of phase equilibrium behavior that directly affects the relative position of phases in heterogeneous mixtures, without being affected by gravitational fields. This work is dedicated to characterize the impact of molar density inversion on the interfacial properties of Lennard-Jones binary mixtures. The results and specific trends of the molar density inversion phenomena on the peculiar calculated composition profiles across the interface and interfacial tensions are explored by using canonical molecular dynamics simulations of the Lennard-Jones binary mixtures. Our results show that the density inversion causes drastic changes in the density profiles of the mixtures. In particular, symmetrical and equal-sized Lennard-Jones mixtures always exhibit desorption along the interfacial zone, i.e. the interfacial concentration profiles show a relative minimum at the interface of the total density profiles that increases when the dispersive energy parameter (ε(ij)) between unlike species decreases. However, as the asymmetry of the Lennard-Jones mixtures increases (σ(i) ≠ σ(j)), the concentration profiles display a relative maximum at the interface, which implies the adsorption of the total density profiles along the interfacial zone.

  7. Molecular dynamics simulations of mixtures of protic and aprotic ionic liquids.

    PubMed

    Docampo-Álvarez, Borja; Gómez-González, Víctor; Méndez-Morales, Trinidad; Rodríguez, Julio R; López-Lago, Elena; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M

    2016-09-14

    Molecular dynamics simulations of mixtures of the protic ionic liquid ethylammonium nitrate (EAN) and the aprotic 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) are reported and the results are compared with experimental density and electrical conductivity measurements. Essentially ideal mixing of the ionic liquids is seen to take place by means of experimental and simulated excess molar volumes, whose very low values suggest a gradual transition between the structures of the two end constituents of the mixture. A weak dominance of the structure of the protic ionic liquid is nevertheless registered, due to a slight preferential formation of the network of hydrogen bonds, as reflected in the coordination number and the number of hydrogen bonds in the mixture. A novel conductivity curve showing pronounced deviations from the simple ideal mixing rule is reported, with three different regions defined by a local maximum - reflecting enhanced translational dynamics relative to ideal mixture behaviour - and a global minimum at intermediate concentrations. The physical origin of this behaviour is discussed along with the structure and single-particle dynamics of the mixture, and it is seen that these regions are defined by the onset of the formation of the EAN hydrogen bonded network (xEAN = 0.2) and the virtual disappearance of the structure of the aprotic ionic liquid at xEAN = 0.7. It is concluded that the delicate interplay between both networks has a deep effect on the placement and mobility of [EMIM](+) cations in the mixture all throughout the different stages of the structural transition, which seems to be the driving force behind the reported transport properties of the mixture at intermediate to high EAN concentrations.

  8. Thermophysical properties of energetic ionic liquids/nitric acid mixtures: insights from molecular dynamics simulations.

    PubMed

    Hooper, Justin B; Smith, Grant D; Bedrov, Dmitry

    2013-09-14

    Molecular dynamics (MD) simulations of mixtures of the room temperature ionic liquids (ILs) 1-butyl-4-methyl imidazolium [BMIM]/dicyanoamide [DCA] and [BMIM][NO3(-)] with HNO3 have been performed utilizing the polarizable, quantum chemistry based APPLE&P(®) potential. Experimentally it has been observed that [BMIM][DCA] exhibits hypergolic behavior when mixed with HNO3 while [BMIM][NO3(-)] does not. The structural, thermodynamic, and transport properties of the IL/HNO3 mixtures have been determined from equilibrium MD simulations over the entire composition range (pure IL to pure HNO3) based on bulk simulations. Additional (non-equilibrium) simulations of the composition profile for IL/HNO3 interfaces as a function of time have been utilized to estimate the composition dependent mutual diffusion coefficients for the mixtures. The latter have been employed in continuum-level simulations in order to examine the nature (composition and width) of the IL/HNO3 interfaces on the millisecond time scale.

  9. Gibbs ensemble Monte Carlo simulations of binary mixtures of methane, difluoromethane, and carbon dioxide.

    PubMed

    Do, Hainam; Wheatley, Richard J; Hirst, Jonathan D

    2010-03-25

    Gibbs ensemble Monte Carlo simulations were used to study the vapor-liquid equilibrium of binary mixtures of carbon dioxide + methane and carbon dioxide + difluoromethane. The potential forcefields we employ are all atomistic models, and have not previously been mixed together to study the vapor-liquid equilibrium of the binary mixtures. In addition, we characterize the microscopic structure of these liquid mixtures. In carbon dioxide + methane at 230 K and 56 bar, the microscopic structure of carbon dioxide in the mixture is the same as that in the pure liquid. In carbon dioxide + difluoromethane at 283 K and 56 bar, the presence of carbon dioxide does not noticeably perturb the liquid structure of difluoromethane, but the structure of carbon dioxide is subtly changed, due to a strong interaction between it and difluoromethane. The simulations in the isobaric-isothermal (NPT) ensemble agree well with the experimental data, except at the two extreme regions of the pressure range. The good agreement of most simulated state points with experimental data encourages one to develop more accurate potentials for predicting the thermodynamic properties of these systems as well as other complicated systems, which are less amenable to measurement by experiment.

  10. Glass polymorphism in glycerol–water mixtures: I. A computer simulation study

    PubMed Central

    Jahn, David A.; Wong, Jessina; Bachler, Johannes; Loerting, Thomas

    2016-01-01

    We perform out-of-equilibrium molecular dynamics (MD) simulations of water–glycerol mixtures in the glass state. Specifically, we study the transformations between low-density (LDA) and high-density amorphous (HDA) forms of these mixtures induced by compression/decompression at constant temperature. Our MD simulations reproduce qualitatively the density changes observed in experiments. Specifically, the LDA–HDA transformation becomes (i) smoother and (ii) the hysteresis in a compression/decompression cycle decreases as T and/or glycerol content increase. This is surprising given the fast compression/decompression rates (relative to experiments) accessible in MD simulations. We study mixtures with glycerol molar concentration χ g = 0–13% and find that, for the present mixture models and rates, the LDA–HDA transformation is detectable up to χ g ≈ 5%. As the concentration increases, the density of the starting glass (i.e., LDA at approximately χ g ≤ 5%) rapidly increases while, instead, the density of HDA remains practically constant. Accordingly, the LDA state and hence glass polymorphism become inaccessible for glassy mixtures with approximately χ g > 5%. We present an analysis of the molecular-level changes underlying the LDA–HDA transformation. As observed in pure glassy water, during the LDA-to-HDA transformation, water molecules within the mixture approach each other, moving from the second to the first hydration shell and filling the first interstitial shell of water molecules. Interestingly, similar changes also occur around glycerol OH groups. It follows that glycerol OH groups contribute to the density increase during the LDA–HDA transformation. An analysis of the hydrogen bond (HB)-network of the mixtures shows that the LDA–HDA transformation is accompanied by minor changes in the number of HBs of water and glycerol. Instead, large changes in glycerol and water coordination numbers occur. We also perform a detailed analysis of the

  11. Glass polymorphism in glycerol-water mixtures: I. A computer simulation study.

    PubMed

    Jahn, David A; Wong, Jessina; Bachler, Johannes; Loerting, Thomas; Giovambattista, Nicolas

    2016-04-28

    We perform out-of-equilibrium molecular dynamics (MD) simulations of water-glycerol mixtures in the glass state. Specifically, we study the transformations between low-density (LDA) and high-density amorphous (HDA) forms of these mixtures induced by compression/decompression at constant temperature. Our MD simulations reproduce qualitatively the density changes observed in experiments. Specifically, the LDA-HDA transformation becomes (i) smoother and (ii) the hysteresis in a compression/decompression cycle decreases as T and/or glycerol content increase. This is surprising given the fast compression/decompression rates (relative to experiments) accessible in MD simulations. We study mixtures with glycerol molar concentration χ(g) = 0-13% and find that, for the present mixture models and rates, the LDA-HDA transformation is detectable up to χ(g) ≈ 5%. As the concentration increases, the density of the starting glass (i.e., LDA at approximately χ(g) ≤ 5%) rapidly increases while, instead, the density of HDA remains practically constant. Accordingly, the LDA state and hence glass polymorphism become inaccessible for glassy mixtures with approximately χ(g) > 5%. We present an analysis of the molecular-level changes underlying the LDA-HDA transformation. As observed in pure glassy water, during the LDA-to-HDA transformation, water molecules within the mixture approach each other, moving from the second to the first hydration shell and filling the first interstitial shell of water molecules. Interestingly, similar changes also occur around glycerol OH groups. It follows that glycerol OH groups contribute to the density increase during the LDA-HDA transformation. An analysis of the hydrogen bond (HB)-network of the mixtures shows that the LDA-HDA transformation is accompanied by minor changes in the number of HBs of water and glycerol. Instead, large changes in glycerol and water coordination numbers occur. We also perform a detailed analysis of the effects that

  12. Investigation of spontaneous combustion of hydrogen-oxygen mixture using DSMC simulation

    NASA Astrophysics Data System (ADS)

    Yang, Chao; Sun, Quanhua

    2014-12-01

    Combustion has been widely studied in the literature, but very little work was focused on the microscopic level. In this paper, the DSMC method is applied to simulate the microscopic behavior of the spontaneous combustion of hydrogen oxygen mixture. It is found that the ignition delay time of the mixture depends on many factors, such as the physical size, temperature, pressure, and dilution. Comparison between DSMC and CFD results shows that more atomic hydrogen is consumed through reaction HO2+ H → H2+ O2 at temperature close to the extended second explosion limit due to localized distribution of reactants, which may indicate the importance of microscopic behavior on low temperature combustion.

  13. [Cellular mechanism of seizure discharge and its normalization by a herbal mixture prescription "saikokeishito-ka-shakuyaku" (SK)].

    PubMed

    Sugaya, A

    2001-05-01

    Epilepsy is one of the most frequently occurring nervous diseases. However, the fundamental cause of epilepsy is still unclear. We tried to elucidate the cellular mechanism of seizure discharge. During this research we unexpectedly found that a herbal mixture prescription shows very good effects on epileptics. Therefore, we also performed experiments on the anticonvulsant mechanism of this herbal mixture prescription, "Saikokeishito-ka-Shakuyaku" (SK). SK showed normalizing effects on intracellular calcium-related and protein-related pathological changes induced by pentylenetetrazol (PTZ) application in snail neurons and cultured neurons from the cerebral cortex of mice. In addition, SK showed marked protective effects against neuron damage induced by the cobalt focus epilepsy model, cytochalasin B and severe stress. SK also showed normalizing effects on developmental defects of cultured neurons from the cerebral cortex of an epilepsy animal model, EL mice. Moreover, SK showed complete preventive effects on the abnormal expression of one of the seizure-related (SEZ) genes, PTZ-17, induced by PTZ in Xenopus oocytes injected with PTZ-17 RNA. We also determined mouse chromosomal loci of the SEZ gene group and PTZ sensitive trait loci by linkage analysis for comparison with human synteny of epileptic families. The above-mentioned findings suggest that some herbal prescriptions will become promising drugs for the therapy against intractable nervous diseases which can not be ameliorated by pure chemical drugs in the future.

  14. Simulation and analysis of grinding wheel based on Gaussian mixture model

    NASA Astrophysics Data System (ADS)

    Chi, Yulun; Li, Haolin

    2012-12-01

    This article presents an application of numerical simulation technique for the generation and analysis of the grinding wheel surface topographies. The ZETA 20 imaging and metrology microscope is employed to measure the surface topographies. The Gaussian mixture model (GMM) is used to transform the measured non-Gaussian field to Gaussian fields, and the simulated topographies are generated. Some numerical examples are used to illustrate the viability of the method. It shows that the simulated grinding wheel topographies are similar with the measured and can be effective used to study the abrasive grains and grinding mechanism.

  15. A molecular dynamics simulation study of dynamic process and mesoscopic structure in liquid mixture systems

    NASA Astrophysics Data System (ADS)

    Yang, Peng

    The focus of this dissertation is the Molecular Dynamics (MD) simulation study of two different systems. In thefirst system, we study the dynamic process of graphene exfoliation, particularly graphene dispersion using ionic surfactants (Chapter 2). In the second system, we investigate the mesoscopic structure of binary solute/ionic liquid (IL) mixtures through the comparison between simulations and corresponding experiments (Chapter 3 and 4). In the graphene exfoliation study, we consider two separation mechanisms: changing the interlayer distance and sliding away the relative distance of two single-layer graphene sheets. By calculating the energy barrier as a function of separation (interlayer or sliding-away) distance and performing sodium dodecyl sulfate (SDS) structure analysis around graphene surface in SDS surfactant/water + bilayer graphene mixture systems, we find that the sliding-away mechanism is the dominant, feasible separation process. In this process, the SDS-graphene interaction gradually replaces the graphene-graphene Van der Waals (VdW) interaction, and decreases the energy barrier until almost zero at critical SDS concentration. In solute/IL study, we investigate nonpolar (CS2) and dipolar (CH 3CN) solute/IL mixture systems. MD simulation shows that at low concentrations, IL is nanosegregated into an ionic network and nonpolar domain. It is also found that CS2 molecules tend to be localized into the nonpolar domain, while CH3CN interacts with nonpolar domain as well as with the charged head groups in the ionic network because of its amphiphilicity. At high concentrations, CH3CN molecules eventually disrupt the nanostructural organization. This dissertation is organized in four chapters: (1) introduction to graphene, ionic liquids and the methodology of MD; (2) MD simulation of graphene exfoliation; (3) Nanostructural organization in acetonitrile/IL mixtures; (4) Nanostructural organization in carbon disulfide/IL mixtures; (5) Conclusions. Results

  16. Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations

    SciTech Connect

    Artola, Pierre-Arnaud; Rousseau, Bernard

    2015-11-07

    In this paper, we study the Soret effect in ternary fluid mixtures of isotopic argon like atoms. Soret coefficients have been computed using non-equilibrium molecular dynamics and a theoretical approach based on our extended Prigogine model (with mass effect) and generalized to mixtures with any number of components. As is well known for binary mixture studies, the heaviest component always accumulates on the cold side whereas the lightest species accumulate on the hot side. An interesting behavior is observed for the species with the intermediate mass: it can accumulate on both sides, depending on composition and mass ratios. A simple picture can be given to understand this change of sign: the intermediate mass species can be seen as evolving in an equivalent fluid whose species mass varies with composition. An excellent prediction of all simulated data has been obtained using our model including the change of sign of the Soret coefficient for species with intermediate mass.

  17. Transport properties of carbon dioxide and ammonia in water - ethylene glycol mixtures from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Iskrenova, Eugeniya; Patnaik, Soumya S.

    2015-03-01

    The endothermic decomposition of ammonium carbamate has been proposed as a novel heat sink mechanism for aircraft thermal management (Johnson et al. SAE Technical Paper 2012-01-2190, 2012, doi:10.4271/2012-01-2190]). The products of this decomposition are carbon dioxide and ammonia which need to be efficiently removed in order to better control the decomposition reaction. Molecular dynamics simulations can provide insight into the transport properties of carbon dioxide and ammonia in the carrier fluid. In this work, an extensive set of molecular dynamics simulations was performed to better quantify the concentration dependence of solubility and diffusivity of carbon dioxide and ammonia in water, ethylene glycol, and their mixtures at standard temperature and pressure and at elevated temperature. The simulation results confirm the experimental observations that ammonia is more soluble than carbon dioxide in either water or ethylene glycol and that both carbon dioxide and ammonia are more soluble in ethylene glycol than in water. The simulations of water - ethylene glycol mixtures show that increasing the molar fraction of ethylene glycol leads to increased solubility of carbon dioxide and ammonia in the mixture. The authors gratefully acknowledge the DoD High Performance Computing Centers for computational resources.

  18. Exploring fluctuations and phase equilibria in fluid mixtures via Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Denton, Alan R.; Schmidt, Michael P.

    2013-03-01

    Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo (GEMC), which allows direct computation of phase coexistence curves of model fluids by assigning each phase to its own simulation cell. When one or both of the phases can be modelled virtually via an analytic free energy function (Mehta and Kofke 1993 Mol. Phys. 79 39), the GEMC method takes on new pedagogical significance as an efficient means of analysing fluctuations and illuminating the statistical foundation of phase behaviour in finite systems. Here we extend this virtual GEMC method to binary fluid mixtures and demonstrate its implementation and instructional value with two applications: (1) a lattice model of simple mixtures and polymer blends and (2) a free-volume model of a complex mixture of colloids and polymers. We present algorithms for performing Monte Carlo trial moves in the virtual Gibbs ensemble, validate the method by computing fluid demixing phase diagrams, and analyse the dependence of fluctuations on system size. Our open-source simulation programs, coded in the platform-independent Java language, are suitable for use in classroom, tutorial, or computational laboratory settings.

  19. Comparison of PARASOL Observations with Polarized Reflectances Simulated Using Different Ice Habit Mixtures

    NASA Technical Reports Server (NTRS)

    Cole, Benjamin H.; Yang, Ping; Baum, Bryan A.; Riedi, Jerome; Labonnote, Laurent C.; Thieuleux, Francois; Platnick, Steven

    2012-01-01

    Insufficient knowledge of the habit distribution and the degree of surface roughness of ice crystals within ice clouds is a source of uncertainty in the forward light scattering and radiative transfer simulations required in downstream applications involving these clouds. The widely used MODerate Resolution Imaging Spectroradiometer (MODIS) Collection 5 ice microphysical model assumes a mixture of various ice crystal shapes with smooth-facets except aggregates of columns for which a moderately rough condition is assumed. When compared with PARASOL (Polarization and Anisotropy of Reflectances for Atmospheric Sciences coupled with Observations from a Lidar) polarized reflection data, simulations of polarized reflectance using smooth particles show a poor fit to the measurements, whereas very rough-faceted particles provide an improved fit to the polarized reflectance. In this study a new microphysical model based on a mixture of 9 different ice crystal habits with severely roughened facets is developed. Simulated polarized reflectance using the new ice habit distribution is calculated using a vector adding-doubling radiative transfer model, and the simulations closely agree with the polarized reflectance observed by PARASOL. The new general habit mixture is also tested using a spherical albedo differences analysis, and surface roughening is found to improve the consistency of multi-angular observations. It is suggested that an ice model incorporating an ensemble of different habits with severely roughened surfaces would potentially be an adequate choice for global ice cloud retrievals.

  20. Mixtures of protic ionic liquids and molecular cosolvents: a molecular dynamics simulation.

    PubMed

    Docampo-Álvarez, Borja; Gómez-González, Víctor; Méndez-Morales, Trinidad; Carrete, Jesús; Rodríguez, Julio R; Cabeza, Óscar; Gallego, Luis J; Varela, Luis M

    2014-06-07

    In this work, the effect of molecular cosolvents (water, ethanol, and methanol) on the structure of mixtures of these compounds with a protic ionic liquid (ethylammonium nitrate) is analyzed by means of classical molecular dynamics simulations. Included are as-yet-unreported measurements of the densities of these mixtures, used to test our parameterized potential. The evolution of the structure of the mixtures throughout the concentration range is reported by means of the calculation of coordination numbers and the fraction of hydrogen bonds in the system, together with radial and spatial distribution functions for the various molecular species and molecular ions in the mixture. The overall picture indicates a homogeneous mixing process of added cosolvent molecules, which progressively accommodate themselves in the network of hydrogen bonds of the protic ionic liquid, contrarily to what has been reported for their aprotic counterparts. Moreover, no water clustering similar to that in aprotic mixtures is detected in protic aqueous mixtures, but a somehow abrupt replacing of [NO3](-) anions in the first hydration shell of the polar heads of the ionic liquid cations is registered around 60% water molar concentration. The spatial distribution functions of water and alcohols differ in the coordination type, since water coordinates with [NO3](-) in a bidentate fashion in the equatorial plane of the anion, while alcohols do it in a monodentate fashion, competing for the oxygen atoms of the anion. Finally, the collision times of the different cosolvent molecules are also reported by calculating their velocity autocorrelation functions, and a caging effect is observed for water molecules but not in alcohol mixtures.

  1. Mixtures of protic ionic liquids and molecular cosolvents: A molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Docampo-Álvarez, Borja; Gómez-González, Víctor; Méndez-Morales, Trinidad; Carrete, Jesús; Rodríguez, Julio R.; Cabeza, Óscar; Gallego, Luis J.; Varela, Luis M.

    2014-06-01

    In this work, the effect of molecular cosolvents (water, ethanol, and methanol) on the structure of mixtures of these compounds with a protic ionic liquid (ethylammonium nitrate) is analyzed by means of classical molecular dynamics simulations. Included are as-yet-unreported measurements of the densities of these mixtures, used to test our parameterized potential. The evolution of the structure of the mixtures throughout the concentration range is reported by means of the calculation of coordination numbers and the fraction of hydrogen bonds in the system, together with radial and spatial distribution functions for the various molecular species and molecular ions in the mixture. The overall picture indicates a homogeneous mixing process of added cosolvent molecules, which progressively accommodate themselves in the network of hydrogen bonds of the protic ionic liquid, contrarily to what has been reported for their aprotic counterparts. Moreover, no water clustering similar to that in aprotic mixtures is detected in protic aqueous mixtures, but a somehow abrupt replacing of [NO3]- anions in the first hydration shell of the polar heads of the ionic liquid cations is registered around 60% water molar concentration. The spatial distribution functions of water and alcohols differ in the coordination type, since water coordinates with [NO3]- in a bidentate fashion in the equatorial plane of the anion, while alcohols do it in a monodentate fashion, competing for the oxygen atoms of the anion. Finally, the collision times of the different cosolvent molecules are also reported by calculating their velocity autocorrelation functions, and a caging effect is observed for water molecules but not in alcohol mixtures.

  2. [The immediate and late results of protecting the patient's normal tissues by using the gas hypoxic mixture GHM-10 in the radiation therapy of breast cancer].

    PubMed

    Strelkov, R B; Mardynskiĭ, Iu S; Zakoshchikov, K F; Firsova, P P

    1985-01-01

    The effect of inhalation of gaseous hypoxic mixture GHM-10 (oxygen--10 +/- 1.0 and nitrogen--90.0 +/- 1.0%) on radiation response of normal tissues was studied in 184 breast cancer patients. The mixture was administered to 120 patients while 74 controls received a standard course of radiotherapy. Administration of the mixture improved normal tissue resistance to radiotherapy for breast cancer and was followed by lower incidence of long-term radiation injury, lower frequency and shorter duration of general vegetative reactions to radiation.

  3. Molecular dynamics simulation of benzene-propene-cumene mixtures in different phases.

    PubMed

    Yang, Xiaofeng; Qin, Zhangfeng; Wang, Guofu; Wang, Jianguo

    2009-09-10

    Molecular dynamics simulations have been performed to study the microscopic configuration and dynamic behavior of mixtures of benzene, propene, and cumene for the cumene synthesis process. The comparisons have been made for the intermolecular radial distribution functions of the binary and ternary mixtures at the conditions that are near, below, and above their respective critical points. The results have shown that in both binary and ternary mixtures propene molecules have a small tendency to cluster in the liquid state, but at supercritical conditions they tend to be uniformly distributed. Contrary to propene, cumene molecules have a tendency to cluster in ternary mixtures. A moderate local density augmentation is also found in the benzene-propene binary supercritical fluid. The excess functions for benzene-propene binary mixtures have shown that there exists an enhancement of the potential energy when benzene mixes with propene. This enhancement provides a rational explanation for the experimental critical properties, which exhibit the behavior of the nonmonotonous dependence of critical pressure on compositions.

  4. ARCFLO4 Simulation of H/He Gas Mixtures in High-Enthalpy Arc Heaters

    NASA Astrophysics Data System (ADS)

    Munsat, Tobin L.; Cohen, S. A.; Balboni, John; Whiting, Ellis

    1996-11-01

    The application of the ARCFLO4 code for modeling constricted arc heater performance with H/He gas mixtures is presented. The use of the constricted arc heater with H/He mixtures is being considered for simulating a tokamak divertor environment (J. Balboni, T. Munsat, S. Cohen, to appear in J. Nucl. Mater. Dec 1996.), as well as simulating entry conditions into outer planet atmospheres. The first step is to model the arc discharge within the constrictor column using ARCFLO4 to find plasma conditions typical of detached plasmas in divertors; 1 GW/m^2 power flow and densities > 10^15 cm-3, as expected in ITER. To achieve this, a database of thermodynamic, transport, and radiation properties of H/He mixtures as a function of temperature, pressure, and gas composition was prepared, and ARCFLO4 was run using the H/He property tables relevant to a possible dedicated H/He facility at NASA-ARC. The properties input to the code are enthalpy, density, molar species fraction, viscosity, thermal and electrical conductivity, and bulk spectral absorption coefficients, over the ranges 1000Kmixtures. Samples of the new H/He database and results of various test runs of ARCFLO4 using this data are presented.

  5. Hydrogen-water mixtures in giant planet interiors studied with ab initio simulations

    NASA Astrophysics Data System (ADS)

    Soubiran, F.; Militzer, B.

    2015-12-01

    We study water-hydrogen mixtures under planetary interior conditions using ab initio molecular dynamics simulations. We determine the thermodynamic properties of various water-hydrogen mixing ratios at temperatures of 2000 and 6000 K for pressures of a few tens of GPa. These conditions are relevant for ice giant planets and for the outer envelope of the gas giants. We find that at 2000 K the mixture is in a molecular regime, while at 6000 K the dissociation of hydrogen and water is important and affects the thermodynamic properties. We study the structure of the liquid and analyze the radial distribution function. We provide estimates for the transport properties, diffusion and viscosity, based on autocorrelation functions. We obtained viscosity estimates of the order of a few tenths of mPa s for the conditions under consideration. These results are relevant for dynamo simulations of ice giant planets.

  6. A general mixture model and its application to coastal sandbar migration simulation

    NASA Astrophysics Data System (ADS)

    Liang, Lixin; Yu, Xiping

    2017-04-01

    A mixture model for general description of sediment laden flows is developed and then applied to coastal sandbar migration simulation. Firstly the mixture model is derived based on the Eulerian-Eulerian approach of the complete two-phase flow theory. The basic equations of the model include the mass and momentum conservation equations for the water-sediment mixture and the continuity equation for sediment concentration. The turbulent motion of the mixture is formulated for the fluid and the particles respectively. A modified k-ɛ model is used to describe the fluid turbulence while an algebraic model is adopted for the particles. A general formulation for the relative velocity between the two phases in sediment laden flows, which is derived by manipulating the momentum equations of the enhanced two-phase flow model, is incorporated into the mixture model. A finite difference method based on SMAC scheme is utilized for numerical solutions. The model is validated by suspended sediment motion in steady open channel flows, both in equilibrium and non-equilibrium state, and in oscillatory flows as well. The computed sediment concentrations, horizontal velocity and turbulence kinetic energy of the mixture are all shown to be in good agreement with experimental data. The mixture model is then applied to the study of sediment suspension and sandbar migration in surf zones under a vertical 2D framework. The VOF method for the description of water-air free surface and topography reaction model is coupled. The bed load transport rate and suspended load entrainment rate are all decided by the sea bed shear stress, which is obtained from the boundary layer resolved mixture model. The simulation results indicated that, under small amplitude regular waves, erosion occurred on the sandbar slope against the wave propagation direction, while deposition dominated on the slope towards wave propagation, indicating an onshore migration tendency. The computation results also shows that

  7. Normal-State Properties of a Unitary Bose-Fermi Mixture: A Combined Strong-Coupling Approach with Universal Thermodynamics

    NASA Astrophysics Data System (ADS)

    Kharga, Digvijay; Tajima, Hiroyuki; van Wyk, Pieter; Inotani, Daisuke; Ohashi, Yoji

    2017-07-01

    We theoretically investigate normal-state properties of a unitary Bose-Fermi mixture. Including strong hetero-pairing fluctuations, we evaluate the Bose and Fermi chemical potential, internal energy, pressure, entropy, as well as specific heat at constant volume CV, within the framework of a combined strong-coupling theory with exact thermodynamic identities. We show that hetero-pairing fluctuations at the unitarity cause non-monotonic temperature dependence of CV, being qualitatively different from the monotonic behavior of this quantity in the weak- and strong-coupling limit. On the other hand, such an anomalous behavior is not seen in the other quantities. Our results indicate that the specific heat CV, which has recently become observable in cold atom physics, is a useful quantity for understanding strong-coupling aspects of this quantum system.

  8. Thermal reactivity of mixtures of VDDT lubricant and simulated Hanford Tank 241-SY-101 waste

    SciTech Connect

    Scheele, R.D.; Panisko, F.E.; Sell, R.L.

    1996-09-01

    To predict whether the Polywater G lubricant residue remaining in the velocity, density, and temperature tree (VDTT) and the waste in Tank 241-SY-101 (101SY) will be chemically compatible with wastes in 101SY when two VDTTs are removed from 101SY, the Pacific Northwest National Laboratory measured the thermal reaction sensitivity of the lubricant residue. This residue is a simulated 101SY waste containing the organic surrogate trisodium hydroxyethyl-ethylenediaminetriacetate (Na{sub 3}HEDTA) and two simulated potential waste and lubricant residue mixtures containing 10 and 90 percent lubricant residue. These studies using accelerating rate calorimetry found that the residue did not react at a rate exceeding 0.1 J/min/g mixture up to 190 degrees C with simulated 101SY waste containing Na{sub 3}HEDTA as the organic surrogate. Also, the dried lubricant residue did not decompose exothermically at a rate exceeding 0.1 J/min/g. Using guidelines used by the chemical industry, these results indicate that the lubricant residue should not react as a significant rate with the waste in 101SY when added to the waste at 60 degrees C or when the mixture cools to the waste`s temperature of 48 degrees C.

  9. A beta-mixture quantile normalization method for correcting probe design bias in Illumina Infinium 450 k DNA methylation data

    PubMed Central

    Teschendorff, Andrew E.; Marabita, Francesco; Lechner, Matthias; Bartlett, Thomas; Tegner, Jesper; Gomez-Cabrero, David; Beck, Stephan

    2013-01-01

    Motivation: The Illumina Infinium 450 k DNA Methylation Beadchip is a prime candidate technology for Epigenome-Wide Association Studies (EWAS). However, a difficulty associated with these beadarrays is that probes come in two different designs, characterized by widely different DNA methylation distributions and dynamic range, which may bias downstream analyses. A key statistical issue is therefore how best to adjust for the two different probe designs. Results: Here we propose a novel model-based intra-array normalization strategy for 450 k data, called BMIQ (Beta MIxture Quantile dilation), to adjust the beta-values of type2 design probes into a statistical distribution characteristic of type1 probes. The strategy involves application of a three-state beta-mixture model to assign probes to methylation states, subsequent transformation of probabilities into quantiles and finally a methylation-dependent dilation transformation to preserve the monotonicity and continuity of the data. We validate our method on cell-line data, fresh frozen and paraffin-embedded tumour tissue samples and demonstrate that BMIQ compares favourably with two competing methods. Specifically, we show that BMIQ improves the robustness of the normalization procedure, reduces the technical variation and bias of type2 probe values and successfully eliminates the type1 enrichment bias caused by the lower dynamic range of type2 probes. BMIQ will be useful as a preprocessing step for any study using the Illumina Infinium 450 k platform. Availability: BMIQ is freely available from http://code.google.com/p/bmiq/. Contact: a.teschendorff@ucl.ac.uk Supplementary information: Supplementary data are available at Bioinformatics online PMID:23175756

  10. Liquid Mixtures Involving Hydrogenated and Fluorinated Alcohols: Thermodynamics, Spectroscopy, and Simulation.

    PubMed

    Morgado, Pedro; Garcia, Ana Rosa; Ilharco, Laura M; Marcos, João; Anastácio, Martim; Martins, Luís F G; Filipe, Eduardo J M

    2016-09-19

    This article reports a combined thermodynamic, spectroscopic, and computational study on the interactions and structure of binary mixtures of hydrogenated and fluorinated substances that simultaneously interact through strong hydrogen bonding. Four binary mixtures of hydrogenated and fluorinated alcohols have been studied, namely, (ethanol + 2,2,2-trifluoroethanol (TFE)), (ethanol + 2,2,3,3,4,4,4-heptafluoro-1-butanol), (1-butanol (BuOH) + TFE), and (BuOH + 2,2,3,3,4,4,4-heptafluoro-1-butanol). Excess molar volumes and vibrational spectra of all four binary mixtures have been measured as a function of composition at 298 K, and molecular dynamics simulations have been performed. The systems display a complex behavior when compared with mixtures of hydrogenated alcohols and mixtures of alkanes and perfluoroalkanes. The combined analysis of the results from different approaches indicates that this results from a balance between preferential hydrogen bonding between the hydrogenated and fluorinated alcohols and the unfavorable dispersion forces between the hydrogenated and fluorinated chains. As the chain length increases, the contribution of dispersion increases and overcomes the contribution of H-bonds. In terms of the liquid structure, the simulations suggest the possibility of segregation between the hydrogenated and fluorinated segments, a hypothesis corroborated by the spectroscopic results. Furthermore, a quantitative analysis of the infrared spectra reveals that the presence of fluorinated groups induces conformational changes in the hydrogenated chains from the usually preferred all-trans to more globular arrangements involving gauche conformations. Conformational rearrangements at the CCOH dihedral angle upon mixing are also disclosed by the spectra.

  11. Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Martínez-Ruiz, F. J.; Blas, F. J.

    2016-04-01

    We determine the interfacial properties of mixtures of spherical square-well molecules from direct simulation of the vapor-liquid interface. We consider mixtures with the same molecular size and intermolecular potential range but different dispersive energy parameter values. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of mixtures of square-well molecules. In particular, we determine the pressure tensor using the mechanical (virial) route and the vapor-liquid interfacial tension evaluated using the Irving-Kirkwood method. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, and interfacial thickness as functions of pressure, at a given temperature. This work can be considered as the extension of our previous work [F. J. Martínez-Ruiz and F. J. Blas, Mol. Phys. 113, 1217 (2015)] to deal with mixtures of spherical molecules that interact through a discontinuous intermolecular potential. According to our results, the main effect of increasing the ratio between the dispersive energy parameters of the mixture, ɛ22/ɛ11, is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative maximum in the density profiles of the more volatile component at the interface. This maximum is related with adsorption or accumulation of these molecules at the interface, since there are stronger attractive interactions between these molecules in comparison with the rest of intermolecular interactions. Also, the interfacial thickness decreases and the surface tension increases as ɛ22/ɛ11 is larger, a direct consequence of the increasing of the cohesive energy of the system.

  12. Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation.

    PubMed

    Martínez-Ruiz, F J; Blas, F J

    2016-04-21

    We determine the interfacial properties of mixtures of spherical square-well molecules from direct simulation of the vapor-liquid interface. We consider mixtures with the same molecular size and intermolecular potential range but different dispersive energy parameter values. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of mixtures of square-well molecules. In particular, we determine the pressuretensor using the mechanical (virial) route and the vapor-liquid interfacial tension evaluated using the Irving-Kirkwood method. In addition to the pressuretensor and the surface tension, we also obtain density profiles, coexistence densities, and interfacial thickness as functions of pressure, at a given temperature. This work can be considered as the extension of our previous work [F. J. Martínez-Ruiz and F. J. Blas, Mol. Phys. 113, 1217 (2015)] to deal with mixtures of spherical molecules that interact through a discontinuous intermolecular potential. According to our results, the main effect of increasing the ratio between the dispersive energy parameters of the mixture, ϵ22/ϵ11, is to sharpen the vapor-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative maximum in the density profiles of the more volatile component at the interface. This maximum is related with adsorption or accumulation of these molecules at the interface, since there are stronger attractive interactions between these molecules in comparison with the rest of intermolecular interactions. Also, the interfacial thickness decreases and the surface tension increases as ϵ22/ϵ11 is larger, a direct consequence of the increasing of the cohesive energy of the system.

  13. First-Principles Petascale Simulations for Predicting Deflagration to Detonation Transition in Hydrogen-Oxygen Mixtures

    SciTech Connect

    Khokhlov, Alexei; Austin, Joanna; Bacon, C.

    2015-03-02

    Hydrogen has emerged as an important fuel across a range of industries as a means of achieving energy independence and to reduce emissions. DDT and the resulting detonation waves in hydrogen-oxygen can have especially catastrophic consequences in a variety of industrial and energy producing settings related to hydrogen. First-principles numerical simulations of flame acceleration and DDT are required for an in-depth understanding of the phenomena and facilitating design of safe hydrogen systems. The goals of this project were (1) to develop first-principles petascale reactive flow Navier-Stokes simulation code for predicting gaseous high-speed combustion and detonation (HSCD) phenomena and (2) demonstrate feasibility of first-principles simulations of rapid flame acceleration and deflagration-to-detonation transition (DDT) in stoichiometric hydrogen-oxygen mixture (2H2 + O2). The goals of the project have been accomplished. We have developed a novel numerical simulation code, named HSCD, for performing first-principles direct numerical simulations of high-speed hydrogen combustion. We carried out a series of validating numerical simulations of inert and reactive shock reflection experiments in shock tubes. We then performed a pilot numerical simulation of flame acceleration in a long pipe. The simulation showed the transition of the rapidly accelerating flame into a detonation. The DDT simulations were performed using BG/Q Mira at the Argonne National Laboratory, currently the fourth fastest super-computer in the world.

  14. Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations.

    PubMed

    Khalil, Nagi; Garzó, Vicente

    2014-04-28

    The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φi of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v0 (v0 being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φi are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T1/T2 and the fourth-degree velocity moments λ1 and λ2 (which measure non-Gaussian properties of φ1 and φ2, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ1 and λ2, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.

  15. Equations of State for Mixtures: Results from DFT Simulations of Xenon/Ethane Mixtures Compared to High Accuracy Validation Experiments on Z

    NASA Astrophysics Data System (ADS)

    Magyar, Rudolph

    2013-06-01

    We report a computational and validation study of equation of state (EOS) properties of liquid / dense plasma mixtures of xenon and ethane to explore and to illustrate the physics of the molecular scale mixing of light elements with heavy elements. Accurate EOS models are crucial to achieve high-fidelity hydrodynamics simulations of many high-energy-density phenomena such as inertial confinement fusion and strong shock waves. While the EOS is often tabulated for separate species, the equation of state for arbitrary mixtures is generally not available, requiring properties of the mixture to be approximated by combining physical properties of the pure systems. The main goal of this study is to access how accurate this approximation is under shock conditions. Density functional theory molecular dynamics (DFT-MD) at elevated-temperature and pressure is used to assess the thermodynamics of the xenon-ethane mixture. The simulations are unbiased as to elemental species and therefore provide comparable accuracy when describing total energies, pressures, and other physical properties of mixtures as they do for pure systems. In addition, we have performed shock compression experiments using the Sandia Z-accelerator on pure xenon, ethane, and various mixture ratios thereof. The Hugoniot results are compared to the DFT-MD results and the predictions of different rules for combing EOS tables. The DFT-based simulation results compare well with the experimental points, and it is found that a mixing rule based on pressure equilibration performs reliably well for the mixtures considered. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  16. Dynamical properties of alcohol + 1-hexyl-3-methylimidazolium ionic liquid mixtures: a computer simulation study.

    PubMed

    Méndez-Morales, Trinidad; Carrete, Jesús; García, Manuel; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M

    2011-12-29

    In this work, extensive molecular dynamics simulations of the dynamics of mixtures of ionic liquids (ILs) composed of the cation 1-hexyl-3-methylimidazolium and several anions of different hydrophobicity degrees (Cl(-), BF(4)(-), PF(6)(-)) with alcohols of different chain lengths (methanol and ethanol) are reported. We evaluated the influence of the nature of the anion, the length of the molecular chain of the alcohol, and the alcohol concentration on some dynamical properties of the mixtures, such as self-diffusion coefficients of all the species, mean square displacements (with an analysis of both ballistic and diffusive regimes), and velocity autocorrelation functions of alcohol molecules. The diffusivity of the mixtures was found to be highly dependent on the nature of the anion since the interaction between chloride and alcohols is greater than that with fluorinated anions and leads to slower dynamics. Additionally, our results show that self-diffusion coefficients increase with alcohol concentration. On the other hand, a subdiffusive regime over thousands of picoseconds was detected at intermediate times through analysis of the center-of-mass mean square displacements of alcohol molecules, a region that becomes narrower as alcohol concentration increases. Finally, the study of the role of the anion and of solvent concentration on velocity autocorrelation functions reflects an increase in mean collision times as the amount of alcohol increases until the value of pure alcohols is reached. These collision times are smaller in mixtures with halogenated ILs. © 2011 American Chemical Society

  17. An iterative procedure for obtaining maximum-likelihood estimates of the parameters for a mixture of normal distributions

    NASA Technical Reports Server (NTRS)

    Peters, B. C., Jr.; Walker, H. F.

    1978-01-01

    This paper addresses the problem of obtaining numerically maximum-likelihood estimates of the parameters for a mixture of normal distributions. In recent literature, a certain successive-approximations procedure, based on the likelihood equations, was shown empirically to be effective in numerically approximating such maximum-likelihood estimates; however, the reliability of this procedure was not established theoretically. Here, we introduce a general iterative procedure, of the generalized steepest-ascent (deflected-gradient) type, which is just the procedure known in the literature when the step-size is taken to be 1. We show that, with probability 1 as the sample size grows large, this procedure converges locally to the strongly consistent maximum-likelihood estimate whenever the step-size lies between 0 and 2. We also show that the step-size which yields optimal local convergence rates for large samples is determined in a sense by the 'separation' of the component normal densities and is bounded below by a number between 1 and 2.

  18. An iterative procedure for obtaining maximum-likelihood estimates of the parameters for a mixture of normal distributions, 2

    NASA Technical Reports Server (NTRS)

    Peters, B. C., Jr.; Walker, H. F.

    1976-01-01

    The problem of obtaining numerically maximum likelihood estimates of the parameters for a mixture of normal distributions is addressed. In recent literature, a certain successive approximations procedure, based on the likelihood equations, is shown empirically to be effective in numerically approximating such maximum-likelihood estimates; however, the reliability of this procedure was not established theoretically. Here, a general iterative procedure is introduced, of the generalized steepest-ascent (deflected-gradient) type, which is just the procedure known in the literature when the step-size is taken to be 1. With probability 1 as the sample size grows large, it is shown that this procedure converges locally to the strongly consistent maximum-likelihood estimate whenever the step-size lies between 0 and 2. The step-size which yields optimal local convergence rates for large samples is determined in a sense by the separation of the component normal densities and is bounded below by a number between 1 and 2.

  19. Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study.

    PubMed

    Paschek, Dietmar; Golub, Benjamin; Ludwig, Ralf

    2015-04-07

    We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF). The triethylammonium-cation acts as a hydrogen-bond donor, being able to donate a single hydrogen-bond. Both, the methylsulfonate- and the triflate-anions can act as hydrogen-bond acceptors, which can accept multiple hydrogen bonds via their respective SO3-groups. In addition, replacing a methyl-group in the methylsulfonate by a trifluoromethyl-group in the triflate significantly weakens the strength of a hydrogen bond from an adjacent triethylammonium cation to the oxygen-site in the SO3-group of the anion. Our MD simulations show that these subtle differences in hydrogen bond strength significantly affect the formation of differently-sized hydrogen-bonded aggregates in these mixtures as a function of the mixture-composition. Moreover, the reported hydrogen-bonded cluster sizes can be predicted and explained by a simple combinatorial lattice model, based on the approximate coordination number of the ions, and using statistical weights that mostly account for the fact that each anion can only accept three hydrogen bonds.

  20. Molecular simulation study of water--methanol mixtures in activated carbon pores

    SciTech Connect

    Shevade, Abhijit V.; Jiang, Shaoyi; Gubbins, Keith E.

    2000-10-22

    We report a theoretical study of the adsorption behavior of water--methanol mixtures in slit activated carbon micropores. The adsorption isotherms are obtained for a pore of width 2 nm at a temperature of 298 K from grand canonical ensemble Monte Carlo simulations. The water molecules are modeled using the four point transferable intermolecular potential functions (TIP4P) and methanol by the optimized potentials for liquid simulations (OPLS). Carboxyl (COOH) groups are used as active sites on a structured carbon surface. The effect of the relative contributions from dispersion and hydrogen bonding interactions of adsorbates, and of the chemical activation of adsorbents on adsorption behavior is investigated. The adsorption of the mixture components in activated carbon pores occurs by continuous filling, without the sharp capillary condensation observed in graphite pores. Water is preferentially adsorbed over methanol in activated carbon pores for a wide range of pressures, except at lower pressures. The hydrophilic nature of activated carbon pores results in the complexation of both water and methanol molecules with the active sites on the surfaces, leading to bulklike water behavior over the entire pore width. Solvation forces are also calculated as a function of pore size. The negative values found for the solvation force for all pore sizes reflect the hydrophilic interactions of the mixtures with the activated carbon surfaces. {copyright} 2000 American Institute of Physics [S0021-9606(00)51339-7

  1. Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations.

    PubMed

    Koller, Thomas M; Heller, Andreas; Rausch, Michael H; Wasserscheid, Peter; Economou, Ioannis G; Fröba, Andreas P

    2015-07-09

    Ionic liquids (ILs) are possible working fluids for the separation of carbon dioxide (CO2) from flue gases. For evaluating their performance in such processes, reliable mutual-diffusivity data are required for mixtures of ILs with relevant flue gas components. In the present study, dynamic light scattering (DLS) and molecular dynamics (MD) simulations were used for the investigation of the molecular diffusion in binary mixtures of the IL 1-ethyl-3-methylimidazolium tetracyanoborate ([EMIM][B(CN)4]) with the dissolved gases carbon dioxide, nitrogen, carbon monoxide, hydrogen, methane, oxygen, and hydrogen sulfide at temperatures from 298.15 to 363.15 K and pressures up to 63 bar. At conditions approaching infinite dilution of a gas, the Fick mutual diffusivity of the mixture measured by DLS and the self-diffusivity of the corresponding gas calculated by MD simulations match, which could be generally found within combined uncertainties. The obtained diffusivities are in agreement with literature data for the same or comparable systems as well as with the general trend of increasing diffusivities for decreasing IL viscosities. The DLS and MD results reveal distinctly larger molecular diffusivities for [EMIM][B(CN)4]-hydrogen mixtures compared to mixtures with all other gases. This behavior results in the failure of an empirical correlation with the molar volumes of the gases at their normal boiling points. The DLS experiments also showed that there is no noticeable influence of the dissolved gas and temperature on the thermal diffusivity of the studied systems.

  2. Coarse-Grained Molecular Monte Carlo Simulations of Liquid Crystal-Nanoparticle Mixtures

    NASA Astrophysics Data System (ADS)

    Neufeld, Ryan; Kimaev, Grigoriy; Fu, Fred; Abukhdeir, Nasser M.

    Coarse-grained intermolecular potentials have proven capable of capturing essential details of interactions between complex molecules, while substantially reducing the number of degrees of freedom of the system under study. In the domain of liquid crystals, the Gay-Berne (GB) potential has been successfully used to model the behavior of rod-like and disk-like mesogens. However, only ellipsoid-like interaction potentials can be described with GB, making it a poor fit for many real-world mesogens. In this work, the results of Monte Carlo simulations of liquid crystal domains using the Zewdie-Corner (ZC) potential are presented. The ZC potential is constructed from an orthogonal series of basis functions, allowing for potentials of essentially arbitrary shapes to be modeled. We also present simulations of mixtures of liquid crystalline mesogens with nanoparticles. Experimentally these mixtures have been observed to exhibit microphase separation and formation of long-range networks under some conditions. This highlights the need for a coarse-grained approach which can capture salient details on the molecular scale while simulating sufficiently large domains to observe these phenomena. We compare the phase behavior of our simulations with that of a recently presented continuum theory. This work was made possible by the Natural Sciences and Engineering Research Council of Canada and Compute Ontario.

  3. Investigation of spontaneous combustion of hydrogen-oxygen mixture using DSMC simulation

    SciTech Connect

    Yang, Chao; Sun, Quanhua

    2014-12-09

    Combustion has been widely studied in the literature, but very little work was focused on the microscopic level. In this paper, the DSMC method is applied to simulate the microscopic behavior of the spontaneous combustion of hydrogen oxygen mixture. It is found that the ignition delay time of the mixture depends on many factors, such as the physical size, temperature, pressure, and dilution. Comparison between DSMC and CFD results shows that more atomic hydrogen is consumed through reaction HO{sub 2}+H→H{sub 2}+O{sub 2} at temperature close to the extended second explosion limit due to localized distribution of reactants, which may indicate the importance of microscopic behavior on low temperature combustion.

  4. Structural features of binary mixtures of supercritical CO2 with polar entrainers by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Gurina, D. L.; Antipova, M. L.; Petrenko, V. E.

    2013-10-01

    Computer simulations of supercritical carbon dioxide and its mixtures with polar cosolvents: water, methanol, and ethanol (concentration, 0.125 mole fractions) at T = 318 K and ρ = 0.7 g/cm3 are performed. Atom-atom radial distribution functions are calculated by classical molecular dynamics, while the probability distributions of relative orientation of CO2 molecules in the first and second coordination spheres describing the geometry of the nearest environment of CO2 molecules and the trajectories of cosolvent molecules are found using Car-Parrinello molecular dynamics. Based on the latter, the conclusions regarding structure and interactions of polar entrainers in their mixtures with supercritical CO2 are made. It is shown that the microstructure of carbon dioxide varies only slightly upon the introduction of cosolvents.

  5. Proper orthogonal decomposition analysis of autoignition simulation data of nonhomogeneous hydrogen-air mixtures

    SciTech Connect

    Danby, Sean J.; Echekki, Tarek

    2006-01-01

    The proper orthogonal decomposition (POD) method is implemented on unsteady 2D direct numerical simulation of autoignition in nonhomogeneous hydrogen-air mixtures. The analysis is implemented to evaluate requirements for the reproduction of transient, multidimensional and multiscalar processes in combustion. Data reduction is implemented on a set of 30 snapshots of 2D fields of a passive scalar, the mixture fraction, and a reactive scalar, the mass fraction of the intermediate species, HO{sub 2}. The snapshots cover the evolution of the hydrogen-air mixture from induction to the early stages of high-temperature combustion. The standard method by which the POD technique is measured, the cumulative energy criterion, based on the sum of the largest eigenvalues, suggests that the bulk of this energy may be represented by the first three to four modes for the reactive scalars. However, this criterion may not be sufficient to characterize the performance of the POD reduction approach. Therefore the number of required eigenmodes for each data set is tested. A number of preprocessing strategies of the scalar fields are explored to reduce the number of required eigenmodes. The strategies are designed to reduce the temporal and spatial spans of scalar values. The results show that different preprocessing strategies may yield different outcomes for the passive scalars, represented by the mixture fraction, and reactive scalars, represented by the intermediate species, HO{sub 2} mass fraction. More importantly, there are different requirements to reproduce passive and reactive scalars during the autoignition process. The mixture fraction, which is affected by the mixing process only, requires the least number of eigenmodes, and yields a sufficient representation of the original data with only two to three eigenmodes. The reactive scalar reduction improves significantly with preprocessing, which reduces the required number of eigenmodes to approximately six.

  6. Dynamic phase change and local structures in IL-containing mixtures: classical MD simulations and experiments.

    PubMed

    Wu, Yang; Wang, Xia; Liu, Qiaozhen; Ma, Xiaoxue; Fang, Dawei; Jiang, Xuefei; Guan, Wei

    2017-01-25

    The dynamic phase change between a homogeneous mixture and a liquid-liquid biphase and separation of phases are explored in three-component mixtures composed of 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]), 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]), and water through a classical simulation method and experiment. Different experimental and theoretical tools, including density measurement, dynamic light scattering study, radial distribution, mean square displacement, an interstice model, and statistical function, are used to describe the structural modifications of the ions as a function of solution concentration. An analysis of the relation between the phase and the state of the component ions indicates that the phase separation pattern is governed by the hydrophilicity/hydrophobicity of anions. We proposed the existence of a critical point, that is, 1 : 3 : 8 for [Bmim][PF6]/[Bmim][BF4]/H2O (mole fraction). Before this critical point, obvious phase separation was seen in the mixtures. The separation phase became homogeneous with the addition of [Bmim][BF4] after this critical point. However, this homogeneous mixed solution was phase separated again upon the addition of [Bmim][PF6] or water. The existing nanostructures were present in the [Bmim][PF6]/[Bmim][BF4]/H2O mixtures, and their size abruptly decreased close to the critical point. We provided evidence of the formation of double salt ionic liquids of [Bmim][PF6]0.25[BF4]0.75·2H2O and discussed the interactions involved in these systems by examining their physicochemical properties. The ionic phase response of such three-component mixtures could be useful in various applications, especially in the dynamic control of extraction/separation processing.

  7. Numerical simulation of detonation reignition in H 2-O 2 mixtures in area expansions

    NASA Astrophysics Data System (ADS)

    Jones, D. A.; Kemister, G.; Tonello, N. A.; Oran, E. S.; Sichel, M.

    Time-dependent, two-dimensional, numerical simulations of a transmitted detonation show reignition occuring by one of two mechanisms. The first mechanism involves the collision of triple points as they expand along a decaying shock front. In the second mechanism ignition results from the coalescence of a number of small, relatively high pressure regions left over from the decay of weakened transverse waves. The simulations were performed using an improved chemical kinetic model for stoichiometric H 2-O 2 mixtures. The initial conditions were a propagating, two-dimensional detonation resolved enough to show transverse wave structure. The calculations provide clarification of the reignition mechanism seen in previous H 2-O 2-Ar simulations, and again demonstrate that the transverse wave structure of the detonation front is critical to the reignition process.

  8. Molecular dynamics simulations of liquid binary mixtures: Partial properties of mixing and transport coefficients

    NASA Astrophysics Data System (ADS)

    Heyes, D. M.

    1992-02-01

    Equilibrium molecular dynamics (MD) computer simulations have been used to determine the transport coefficients of model Ar-Kr, Ar-CH4, and CH4-N2 mixtures at a large number of liquid and dense fluid state points for which experimental data are available. Both species in each mixture are represented by single-site Lennard-Jones pair potentials with Lorentz-Berthelot mixing rules for the unlike interactions. Green-Kubo formulas and mean-square displacements are used to calculate the self-diffusion coefficients for each species and mutual-diffusion coefficients. The shear and bulk moduli and viscosities, thermal conductivity and the thermal diffusion coefficient are determined by Green-Kubo in the [NVE] and [NVT] ensembles. The thermotransport coefficients employ a rigorous definition for the heat flux, which includes the partial enthalpy of the two species, used for the first time to compute these transport coefficients. The partial volumes and enthalpies, and chemical potentials for each species, were obtained from separate computations carried out at constant pressure in the [NPT] ensemble. The simulated density at fixed pressure, shear viscosity, and thermal conductivity of the Ar-Kr mixtures are in excellent agreement with experiment. However, the bulk viscosity shows a significant qualitative difference in the composition and temperature dependence (the latter even in the single component fluids). Agreement with experiment deteriorates as the quasispherical molecules progressively depart from spherical shape. For Ar-CH4 the density (obtained using [NPT] MD) is in good agreement with experiment, whereas the shear viscosity is in progressively poorer agreement with increasing methane content. This is caused by an overestimation of the methane viscosity (˜50% higher than experiment for pure methane). For CH4-N2 there are substantial differences between the simulated quantities and experiment. The average simulated densities are ˜5% higher than experiment over a

  9. On the normality and accuracy of simulated random processes.

    NASA Technical Reports Server (NTRS)

    Yang, J.-N.

    1973-01-01

    Efficient methods of simulating stationary and nonstationary random processes and envelopes, by using a series of sine or cosine functions or by using the fast Fourier transform, have been proposed previously. Without applying the central limit theorem, it is shown in this paper that the simulated random processes are asymptotically Gaussian processes as the number of terms, N, of sine or cosine functions approaches infinity. The accuracy of the first-order probability densities of the simulated random processes is investigated by using the fast Fourier transform. Numerical results are computed with respect to the variation of the number of terms, N, of sine or cosine functions used for simulation. It is shown that within the practical range of N, such as 500, the accuracy is remarkably satisfactory even outside the region of 3 standard deviations.

  10. Thermophysical Properties of Energetic Ionic Liquids/Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations

    DTIC Science & Technology

    2013-01-01

    W L. Physical properties of concentrated nitric acid . UNT Digital Library. http://digital.library.unt.edu/ark:/67531/metadc56640/.) 23 M. Engelmann... Nitric Acid Mixtures: Insights from Molecular Dynamics Simulations 5a. CONTRACT NUMBER FA9300-11-C-3012 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER...Rev. 8-98) Prescribed by ANSI Std. 239.18 1     Thermophysical  Properties  of  Energetic  Ionic  Liquids/ Nitric   Acid

  11. Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.

    PubMed

    Lu, Jianfeng; Vanden-Eijnden, Eric

    2013-02-28

    Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently Plattner et al. [J. Chem. Phys. 135, 134111 (2011)] proposed a method to implement infinite swapping REMD in practice. Here we introduce a natural modification of this method that involves molecular dynamics simulations over a mixture potential. This modification is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also has implications for generalizations of REMD in which the swaps involve other parameters than the temperature.

  12. Progress on the simulation of a mixture two-phase flow model

    NASA Astrophysics Data System (ADS)

    Gräbel, J.; Zeidan, D.; Bähr, P.; Ueberholz, P.; Farber, P.

    2017-07-01

    This paper reports a recent progress in the simulation results for a compressible two-phase mixture model. A two-dimensional explosion problem is numerically investigated by implementing the Lax-Friedrich scheme on the basis of gas and liquid flows with velocity non-equilibrium. It is implemented with the help of finite volume splitting approach on a Cartesian grid. The relative motion containing both smooth and discontinuous solutions are included to verify the model equations behaviour, in addition to the accuracy of the numerical treatment.

  13. Fluids and fluid mixtures containing square-well diatomics: Equations of state and canonical molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Gulati, Harpreet S.; Hall, Carol K.

    1997-09-01

    We present new perturbation theory equations of state for square-well dimer fluids, square-well dimer mixtures, square-well dimer/monomer mixtures and square-well heteronuclear dumbbell fluids. Our first- and second-order perturbation terms are based on Barker and Henderson's local compressibility approximation and Chang and Sandler's perturbation theory, respectively. The perturbation approach requires knowledge of the radial distribution functions of the reference hard-dimer fluid and hard dimer/monomer mixture, which are obtained from molecular dynamics simulation. For mixtures we use one fluid mixing rules to approximate the average mixture structure and perturbation parameters. The predictions of the perturbation theory are compared to the compressibility factors obtained from discontinuous canonical molecular dynamics simulation, an adaptation of Anderson's canonical ensemble molecular dynamics method to the case in which the potential is discontinuous.

  14. Molecular Dynamics Simulation of the Transport Properties of Molten Transuranic Salt Mixtures

    NASA Astrophysics Data System (ADS)

    Baty, Austin; McIntyre, Peter; Sattarov, Akhdiyor; Sooby, Elizabeth

    2012-10-01

    The Accelerator Research Laboratory at Texas A&M is proposing a revolutionary design for accelerator-driven subcritical fission in molten salt (ADSMS), a system that destroys the transuranic elements in spent nuclear fuel. The transuranics are the most enduring hazard of nuclear power, since they contain high radiotoxicity and have half-lives of a thousand to a million years. The ADSMS core is fueled by a homogeneous chloride-based molten salt mixture containing the chlorides of the transuranics and NaCl. Knowledge of the density, heat capacity, thermal conductivity, etc. of the salt mixtures is needed to accurately model the complex ADSMS system. There is a lack of experimental data on the density and transport properties of such mixtures. Molecular dynamics simulations using polarizable ion potentials are used to determine the density and heat capacity of these melts as a function of temperature. Green-Kubo methods are employed to calculate the electrical conductivity, thermal conductivity, and viscosity of the salt using the outputs of the model. Results for pure molten salt systems are compared to experimental data when possible to validate the potentials used. Here we discuss potential salt systems, their neutronic behavior, and the calculated transport properties.

  15. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    PubMed Central

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  16. A molecular dynamics simulations study on ethylene glycol-water mixtures in mesoporous silica

    NASA Astrophysics Data System (ADS)

    Schmitz, Rebecca; Müller, Niels; Ullmann, Svenja; Vogel, Michael

    2016-09-01

    We perform molecular dynamics simulations to investigate structural and dynamical properties of ethylene glycol-water (EG-WA) mixtures in mesoporous silica. To obtain comprehensive insights into the dependence of liquid behaviors on the confinement features, we exploit that straightforward modification of the force field parameters allows us to vary the properties of the hydrogen-bond network of the confined liquid, we alter the polarity of the silica surface, and we consider amorphous as well as crystalline matrices. It is observed that the confinement induces a micro-phase separation in the liquid, which qualitatively depends on the properties of both liquid and matrix so that EG or WA molecules may be preferentially adsorbed at the silica surface. Furthermore, it is found that the confinement strongly affects the liquid dynamics. Largely independent of the polarity and structure of the matrix, structural relaxation is about a factor of 104 slower at the pore wall than in the pore center. Moreover, the non-Arrhenius temperature dependence of the bulk mixture turns into an Arrhenius behavior of the confined mixture so that the spatial restriction can slow down or speed up the structural relaxation, depending on temperature.

  17. Quantifying Vegetation Change in Semiarid Environments: Precision and Accuracy of Spectral Mixture Analysis and the Normalized Difference Vegetation Index

    NASA Technical Reports Server (NTRS)

    Elmore, Andrew J.; Mustard, John F.; Manning, Sara J.; Elome, Andrew J.

    2000-01-01

    Because in situ techniques for determining vegetation abundance in semiarid regions are labor intensive, they usually are not feasible for regional analyses. Remotely sensed data provide the large spatial scale necessary, but their precision and accuracy in determining vegetation abundance and its change through time have not been quantitatively determined. In this paper, the precision and accuracy of two techniques, Spectral Mixture Analysis (SMA) and Normalized Difference Vegetation Index (NDVI) applied to Landsat TM data, are assessed quantitatively using high-precision in situ data. In Owens Valley, California we have 6 years of continuous field data (1991-1996) for 33 sites acquired concurrently with six cloudless Landsat TM images. The multitemporal remotely sensed data were coregistered to within 1 pixel, radiometrically intercalibrated using temporally invariante surface features and geolocated to within 30 m. These procedures facilitated the accurate location of field-monitoring sites within the remotely sensed data. Formal uncertainties in the registration, radiometric alignment, and modeling were determined. Results show that SMA absolute percent live cover (%LC) estimates are accurate to within ?4.0%LC and estimates of change in live cover have a precision of +/-3.8%LC. Furthermore, even when applied to areas of low vegetation cover, the SMA approach correctly determined the sense of clump, (i.e., positive or negative) in 87% of the samples. SMA results are superior to NDVI, which, although correlated with live cover, is not a quantitative measure and showed the correct sense of change in only 67%, of the samples.

  18. A mixture of hierarchical joint models for longitudinal data with heterogeneity, non-normality, missingness, and covariate measurement error.

    PubMed

    Huang, Yangxin; Yan, Chunning; Yin, Ping; Lu, Meixia

    2016-01-01

    Longitudinal data arise frequently in medical studies and it is a common practice to analyze such complex data with nonlinear mixed-effects (NLME) models. However, the following four issues may be critical in longitudinal data analysis. (i) A homogeneous population assumption for models may be unrealistically obscuring important features of between-subject and within-subject variations; (ii) normality assumption for model errors may not always give robust and reliable results, in particular, if the data exhibit skewness; (iii) the responses may be missing and the missingness may be nonignorable; and (iv) some covariates of interest may often be measured with substantial errors. When carrying out statistical inference in such settings, it is important to account for the effects of these data features; otherwise, erroneous or even misleading results may be produced. Inferential procedures can be complicated dramatically when these four data features arise. In this article, the Bayesian joint modeling approach based on a finite mixture of NLME joint models with skew distributions is developed to study simultaneous impact of these four data features, allowing estimates of both model parameters and class membership probabilities at population and individual levels. A real data example is analyzed to demonstrate the proposed methodologies, and to compare various scenarios-based potential models with different specifications of distributions.

  19. Homogeneous states in driven granular mixtures: Enskog kinetic theory versus molecular dynamics simulations

    SciTech Connect

    Khalil, Nagi Garzó, Vicente

    2014-04-28

    The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The combined action of both forces attempts to model the interaction of the mixture with a bath or surrounding fluid. The problem is studied by means of two independent and complementary routes. First, the Enskog kinetic equation with a Fokker-Planck term describing interactions of particles with thermostat is derived. Then, a scaling solution to the Enskog kinetic equation is proposed where the dependence of the scaled distributions φ{sub i} of each species on the granular temperature occurs not only through the dimensionless velocity c = v/v{sub 0} (v{sub 0} being the thermal velocity) but also through the dimensionless driving force parameters. Approximate forms for φ{sub i} are constructed by considering the leading order in a Sonine polynomial expansion. The ratio of kinetic temperatures T{sub 1}/T{sub 2} and the fourth-degree velocity moments λ{sub 1} and λ{sub 2} (which measure non-Gaussian properties of φ{sub 1} and φ{sub 2}, respectively) are explicitly determined as a function of the mass ratio, size ratio, composition, density, and coefficients of restitution. Second, to assess the reliability of the theoretical results, molecular dynamics simulations of a binary granular mixture of spheres are performed for two values of the coefficient of restitution (α = 0.9 and 0.8) and three different solid volume fractions (ϕ = 0.00785, 0.1, and 0.2). Comparison between kinetic theory and computer simulations for the temperature ratio shows excellent agreement, even for moderate densities and strong dissipation. In the case of the cumulants λ{sub 1} and λ{sub 2}, good agreement is found for the lower densities although significant discrepancies between theory and simulation are observed with increasing density.

  20. Simulation of front motion in a reacting condensed two phase mixture

    NASA Astrophysics Data System (ADS)

    Markov, Andrey A.; Filimonov, Igor A.; Martirosyan, Karen S.

    2012-08-01

    The computational technique is developed in order to provide the scale capturing for numerical simulation of the thermal processes. The thermal front motion and gas flow dynamics as well as the rate of particle growth during the Carbon Combustion Synthesis of Oxides (CCSO) were predicted using the numerical simulation. In CCSO the exothermic oxidation of carbon nanoparticles generates a self-sustained thermal reaction front that propagates through the solid reactant mixture converting it to the desired complex oxides. The combusted carbon is emitted from the sample as carbon dioxide and its high rate of release increases the product porosity and friability. It was shown that the complicated finger front instability can be developed during the carbon combustion synthesis. This phenomenon results from a vortex gas flow in the reaction zone fed by the carbon dioxide co-flow and oxygen counter-flow filtration.

  1. A simulation study on terahertz absorption of liquid crystal mixture E7

    NASA Astrophysics Data System (ADS)

    Dong, Jian-qi; Cheng, Wen-qi; Li, Meng-ge; Wang, Kai-li; Chen, Ze-zhang; Ma, Heng

    2017-09-01

    A simulation work on a broad THz absorption of liquid crystal mixture E7 consisting of 5CB, 7CB, 8OCB and 5CT is reported. Based on the density functional theory, the molecular structures of the monomers were optimized and calculated using the Gaussian package with base set B3LYP and 6-311g. The results indicate that the simulation of the characteristic absorption spectra is accurate compared to the experimental and literature report in the infrared band. By analyzing contribution of the benzene ring, C-O and alkyl bonds on THz absorption, it is found that there are no significant effects from the cyano group and the alkyl radical. The addition of a benzene ring leads to an increase in absorption intensity and redshift. By discussing the atomic mass distribution and the structural symmetry of the monomers, a reason for the strong THz absorption of 8OCB is proposed.

  2. Bayesian estimation of multivariate normal mixtures with covariate-dependent mixing weights, with an application in antimicrobial resistance monitoring.

    PubMed

    Jaspers, Stijn; Komárek, Arnošt; Aerts, Marc

    2017-09-12

    Bacteria with a reduced susceptibility against antimicrobials pose a major threat to public health. Therefore, large programs have been set up to collect minimum inhibition concentration (MIC) values. These values can be used to monitor the distribution of the nonsusceptible isolates in the general population. Data are collected within several countries and over a number of years. In addition, the sampled bacterial isolates were not tested for susceptibility against one antimicrobial, but rather against an entire range of substances. Interest is therefore in the analysis of the joint distribution of MIC data on two or more antimicrobials, while accounting for a possible effect of covariates. In this regard, we present a Bayesian semiparametric density estimation routine, based on multivariate Gaussian mixtures. The mixing weights are allowed to depend on certain covariates, thereby allowing the user to detect certain changes over, for example, time. The new approach was applied to data collected in Europe in 2010, 2012, and 2013. We investigated the susceptibility of Escherichia coli isolates against ampicillin and trimethoprim, where we found that there seems to be a significant increase in the proportion of nonsusceptible isolates. In addition, a simulation study was carried out, showing the promising behavior of the proposed method in the field of antimicrobial resistance. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Caro, Miguel A.; Laurila, Tomi; Lopez-Acevedo, Olga

    2016-12-01

    We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states, as well as the effect of the chosen ideal "combinatorial" entropy of mixing, both of which have a large impact on the results. We also propose a first-order correction to the issue of kinetic energy transfer between degrees of freedom (DoF). This problem arises when the effective temperatures of translational, rotational, and vibrational DoF are not equal, either due to poor equilibration or reduced system size/time sampling, which are typical problems for ab initio MD. The new scheme enables improved convergence of the results with respect to configurational sampling, by up to one order of magnitude, for short MD runs. To ensure a meaningful assessment, we perform MD simulations of liquid mixtures of water with several other molecules of varying sizes: methanol, acetonitrile, N, N-dimethylformamide, and n-butanol. Our analysis shows that results in excellent agreement with experiment can be obtained with little computational effort for some systems. However, the ability of the 2PT method to succeed in these calculations is strongly influenced by the choice of force field, the fluidicity (hard-sphere) formalism employed to obtain the solid/gas partition, and the assumed combinatorial entropy of mixing. We tested two popular force fields, GAFF and OPLS with SPC/E water. For the mixtures studied, the GAFF force field seems to perform as a slightly better "all-around" force field when compared to OPLS+SPC/E.

  4. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations

    NASA Astrophysics Data System (ADS)

    Luzar, Alenka; Chandler, David

    1993-05-01

    We have used two different force field models to study concentrated dimethyl sulfoxide (DMSO)-water solutions by molecular dynamics. The results of these simulations are shown to compare well with recent neutron diffraction experiments using H/D isotope substitution [A. K. Soper and A. Luzar, J. Chem. Phys. 97, 1320 (1992)]. Even for the highly concentrated 1 DMSO : 2 H2O solution, the water hydrogen-hydrogen radial distribution function, gHH(r), exhibits the characteristic tetrahedral ordering of water-water hydrogen bonds. Structural information is further obtained from various partial atom-atom distribution functions, not accessible experimentally. The behavior of water radial distribution functions, gOO(r) and gOH(r) indicate that the nearest neighbor correlations among remaining water molecules in the mixture increase with increasing DMSO concentration. No preferential association of methyl groups on DMSO is detected. The pattern of hydrogen bonding and the distribution of hydrogen bond lifetimes in the simulated mixtures is further investigated. Molecular dynamics results show that DMSO typically forms two hydrogen bonds with water molecules. Hydrogen bonds between DMSO and water molecules are longer lived than water-water hydrogen bonds. The hydrogen bond lifetimes determined by reactive flux correlation function approach are about 5 and 3 ps for water-DMSO and water-water pairs, respectively, in 1 DMSO : 2 H2O mixture. In contrast, for pure water, the hydrogen bond lifetime is about 1 ps. We discuss these times in light of experimentally determined rotational relaxation times. The relative values of the hydrogen bond lifetimes are consistent with a statistical (i.e., transition state theory) interpretation.

  5. Catalytic and electrochemical behaviour of solid oxide fuel cell operated with simulated-biogas mixtures

    NASA Astrophysics Data System (ADS)

    Dang-Long, T.; Quang-Tuyen, T.; Shiratori, Y.

    2016-06-01

    Being produced from organic matters of wastes (bio-wastes) through a fermentation process, biogas mainly composed of CH4 and CO2 and can be considered as a secondary energy carrier derived from solar energy. To generate electricity from biogas through the electrochemical process in fuel cells is a state-of-the-art technology possessing higher energy conversion efficiency without harmful emissions compared to combustion process in heat engines. Getting benefits from high operating temperature such as direct internal reforming ability and activation of electrochemical reactions to increase overall system efficiency, solid oxide fuel cell (SOFC) system operated with biogas becomes a promising candidate for distributed power generator for rural applications leading to reductions of environmental issues caused by greenhouse effects and bio-wastes. CO2 reforming of CH4 and electrochemical oxidation of the produced syngas (H2-CO mixture) are two main reaction processes within porous anode material of SOFC. Here catalytic and electrochemical behavior of Ni-ScSZ (scandia stabilized-zirconia) anode in the feed of CH4-CO2 mixtures as simulated-biogas at 800 °C were evaluated. The results showed that CO2 had strong influences on both reaction processes. The increase in CO2 partial pressure resulted in the decrease in anode overvoltage, although open-circuit voltage was dropped. Besides that, the simulation result based on a power-law model for equimolar CH4-CO2 mixture revealed that coking hazard could be suppressed along the fuel flow channel in both open-circuit and closed-circuit conditions.

  6. Catalytic and electrochemical behaviour of solid oxide fuel cell operated with simulated-biogas mixtures

    SciTech Connect

    Dang-Long, T.; Quang-Tuyen, T.; Shiratori, Y.

    2016-06-03

    Being produced from organic matters of wastes (bio-wastes) through a fermentation process, biogas mainly composed of CH{sub 4} and CO{sub 2} and can be considered as a secondary energy carrier derived from solar energy. To generate electricity from biogas through the electrochemical process in fuel cells is a state-of-the-art technology possessing higher energy conversion efficiency without harmful emissions compared to combustion process in heat engines. Getting benefits from high operating temperature such as direct internal reforming ability and activation of electrochemical reactions to increase overall system efficiency, solid oxide fuel cell (SOFC) system operated with biogas becomes a promising candidate for distributed power generator for rural applications leading to reductions of environmental issues caused by greenhouse effects and bio-wastes. CO{sub 2} reforming of CH{sub 4} and electrochemical oxidation of the produced syngas (H{sub 2}–CO mixture) are two main reaction processes within porous anode material of SOFC. Here catalytic and electrochemical behavior of Ni-ScSZ (scandia stabilized-zirconia) anode in the feed of CH{sub 4}–CO{sub 2} mixtures as simulated-biogas at 800 °C were evaluated. The results showed that CO{sub 2} had strong influences on both reaction processes. The increase in CO{sub 2} partial pressure resulted in the decrease in anode overvoltage, although open-circuit voltage was dropped. Besides that, the simulation result based on a power-law model for equimolar CH{sub 4}−CO{sub 2} mixture revealed that coking hazard could be suppressed along the fuel flow channel in both open-circuit and closed-circuit conditions.

  7. Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations.

    PubMed

    Caro, Miguel A; Laurila, Tomi; Lopez-Acevedo, Olga

    2016-12-28

    We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states, as well as the effect of the chosen ideal "combinatorial" entropy of mixing, both of which have a large impact on the results. We also propose a first-order correction to the issue of kinetic energy transfer between degrees of freedom (DoF). This problem arises when the effective temperatures of translational, rotational, and vibrational DoF are not equal, either due to poor equilibration or reduced system size/time sampling, which are typical problems for ab initio MD. The new scheme enables improved convergence of the results with respect to configurational sampling, by up to one order of magnitude, for short MD runs. To ensure a meaningful assessment, we perform MD simulations of liquid mixtures of water with several other molecules of varying sizes: methanol, acetonitrile, N, N-dimethylformamide, and n-butanol. Our analysis shows that results in excellent agreement with experiment can be obtained with little computational effort for some systems. However, the ability of the 2PT method to succeed in these calculations is strongly influenced by the choice of force field, the fluidicity (hard-sphere) formalism employed to obtain the solid/gas partition, and the assumed combinatorial entropy of mixing. We tested two popular force fields, GAFF and OPLS with SPC/E water. For the mixtures studied, the GAFF force field seems to perform as a slightly better "all-around" force field when compared to OPLS+SPC/E.

  8. Molecular dynamics simulation studies on ethane and acetylene mixture in CuBTC metal organic framework

    NASA Astrophysics Data System (ADS)

    Prabhudesai, S. A.; Sharma, V. K.; Mitra, S.; Mukhopadhyay, R.

    2014-04-01

    Molecular Dynamics (MD) simulation studies have been carried out on the mixture containing ethane and acetylene molecules in 1:1 ratio at various concentrations of each species in CuBTC metal organic framework (MOF). MOFs are important class of materials which are tremendously useful for applications such as gas storage and separation. They have complex structure consisting of pore and pockets connected by windows. Results obtained from MD simulation showed that the self diffusivity of the ethane increases with the concentration while it decreases in case of acetylene. Correlation effects are responsible for this kind of phenomena. Pair distribution function showed the strong peaks at higher correlation length indicating the complex crystalline structure of the host matrix. We have also obtained the velocity auto correlation function (VACF) and velocity cross correlation functions (VCCF) at each studied concentration and found that the contribution from VCCF is almost negligible at lower concentration. Since the transport properties of mixture also depend on the mutual diffusivity and distinct diffusivity besides the self diffusivity, attempt has been made to quantify both the diffusivities. In the present system, at lower concentration, contribution to the mutual diffusivity comes from self diffusivities of species alone and distinct diffusivity contributes only at higher concentration.

  9. A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization

    SciTech Connect

    Bastea, Sorin

    2014-07-28

    Molecular dynamics (MD) simulations are employed to ascertain the relative importance of various electrostatic interaction contributions, including induction interactions, to the thermodynamics of dense, hot ion-dipole mixtures. In the absence of polarization, we find that an MD-constrained free energy term accounting for the ion-dipole interactions, combined with well tested ionic and dipolar contributions, yields a simple, fairly accurate free energy form that may be a better option for describing the thermodynamics of such mixtures than the mean spherical approximation (MSA). Polarization contributions induced by the presence of permanent dipoles and ions are found to be additive to a good approximation, simplifying the thermodynamic modeling. We suggest simple free energy corrections that account for these two effects, based in part on standard perturbative treatments and partly on comparisons with MD simulation. Even though the proposed approximations likely need further study, they provide a first quantitative assessment of polarization contributions at high densities and temperatures and may serve as a guide for future modeling efforts.

  10. Molecular dynamic simulation of Ar-Kr mixture across a rough walled nanochannel: Velocity & temperature profiles

    NASA Astrophysics Data System (ADS)

    Pooja, Pathania, Y.; Ahluwalia, P. K.

    2015-05-01

    This paper presents the results from a molecular dynamics simulation of mixture of argon and krypton in the Poiseuille flow across a rough walled nanochannel. The roughness effect on liquid nanoflows has recently drawn attention The computational software used for carrying out the molecular dynamics simulations is LAMMPS. The fluid flow takes place between two parallel plates and is bounded by horizontal rough walls in one direction and periodic boundary conditions are imposed in the other two directions. Each fluid atom interacts with other fluid atoms and wall atoms through Leenard-Jones (LJ) potential with a cut off distance of 5.0. To derive the flow a constant force is applied whose value is varied from 0.1 to 0.3 and velocity profiles and temperature profiles are noted for these values of forces. The velocity profile and temperature profiles are also looked at different channel widths of nanochannel and at different densities of mixture. The velocity profile and temperature profile of rough walled nanochannel are compared with that of smooth walled nanochannel and it is concluded that mean velocity increases with increase in channel width, force applied and decrease in density also with introduction of roughness in the walls of nanochannel mean velocity again increases and results also agree with the analytical solution of a Poiseuille flow.

  11. [Radioprotective action of a GGS-10 gaseous hypoxic mixture on the DNA supramolecular complex of normal tissues and sarcoma 45 of rats].

    PubMed

    Strazhevskaia, N B; Struchkov, V A

    1988-01-01

    Gas hypoxic mixture (GHM-10) inhaled by rats during gamma-irradiation (2 to 20 Gy) effectively protects the supramolecular complex of DNA (SC DNA) in bone marrow and spleen, but fails to protect this complex in sarcoma 45. GHM-10 itself has been shown to induce rapid and prolonged, but irreversible, decrease in SC DNA elastic viscosity in normal tissues.

  12. 2D fluid simulations of discharges at atmospheric pressure in reactive gas mixtures

    NASA Astrophysics Data System (ADS)

    Bourdon, Anne

    2015-09-01

    Since a few years, low-temperature atmospheric pressure discharges have received a considerable interest as they efficiently produce many reactive chemical species at a low energy cost. This potential is of great interest for a wide range of applications as plasma assisted combustion or biomedical applications. Then, in current simulations of atmospheric pressure discharges, there is the need to take into account detailed kinetic schemes. It is interesting to note that in some conditions, the kinetics of the discharge may play a role on the discharge dynamics itself. To illustrate this, we consider the case of the propagation of He-N2 discharges in long capillary tubes, studied for the development of medical devices for endoscopic applications. Simulation results put forward that the discharge dynamics and structure depend on the amount of N2 in the He-N2 mixture. In particular, as the amount of N2 admixture increases, the discharge propagation velocity in the tube increases, reaches a maximum for about 0 . 1 % of N2 and then decreases, in agreement with experiments. For applications as plasma assisted combustion with nanosecond repetitively pulsed discharges, there is the need to handle the very different timescales of the nanosecond discharge with the much longer (micro to millisecond) timescales of combustion processes. This is challenging from a computational point of view. It is also important to better understand the coupling of the plasma induced chemistry and the gas heating. To illustrate this, we present the simulation of the flame ignition in lean mixtures by a nanosecond pulsed discharge between two point electrodes. In particular, among the different discharge regimes of nanosecond repetitively pulsed discharges, a ``spark'' regime has been put forward in the experiments, with an ultra-fast local heating of the gas. For other discharge regimes, the gas heating is much weaker. We have simulated the nanosecond spark regime and have observed shock waves

  13. Simulation of reactive nanolaminates using reduced models: II. Normal propagation

    SciTech Connect

    Salloum, Maher; Knio, Omar M.

    2010-03-15

    Transient normal flame propagation in reactive Ni/Al multilayers is analyzed computationally. Two approaches are implemented, based on generalization of earlier methodology developed for axial propagation, and on extension of the model reduction formalism introduced in Part I. In both cases, the formulation accommodates non-uniform layering as well as the presence of inert layers. The equations of motion for the reactive system are integrated using a specially-tailored integration scheme, that combines extended-stability, Runge-Kutta-Chebychev (RKC) integration of diffusion terms with exact treatment of the chemical source term. The detailed and reduced models are first applied to the analysis of self-propagating fronts in uniformly-layered materials. Results indicate that both the front velocities and the ignition threshold are comparable for normal and axial propagation. Attention is then focused on analyzing the effect of a gap composed of inert material on reaction propagation. In particular, the impacts of gap width and thermal conductivity are briefly addressed. Finally, an example is considered illustrating reaction propagation in reactive composites combining regions corresponding to two bilayer widths. This setup is used to analyze the effect of the layering frequency on the velocity of the corresponding reaction fronts. In all cases considered, good agreement is observed between the predictions of the detailed model and the reduced model, which provides further support for adoption of the latter. (author)

  14. Simulation of Multiphase Water-Carbon Dioxide Mixture Flows in Porous Media

    NASA Astrophysics Data System (ADS)

    Afanasyev, A. A.

    2012-04-01

    Two-phase models are widely used for simulation of CO2 storage in saline aquifers. These models support gaseous phase mainly saturated with CO2 and liquid phase mainly saturated with H2O (e.g. TOUGH2 code). For deep aquifers where CO2 injection may result a plume of supercritical CO2 compositional simulation approach must be applied. This approach originated from petrol reservoir simulation studies is based on a cubic equation of state and is also capable only of single-phase states and two-phase states of liquid-gas type. The goal of the present study lies in development of a new mathematical approach for compositional simulation of carbon sequestration processes. The approach is supposed to be capable both of single-phase and two-phase states of liquid-gas type as in classical models and also of two-phase states of liquid-liquid type and three-phase states at high pressure. The liquid-liquid states are formed by two liquids. The first liquid is mainly saturated with water while the second is mainly saturated with CO2. These thermodynamic equilibriums with liquefied CO2 phase can be detected experimentally (Takenouchi et. al., 1964). The three-phase states represent a composition of the two-phase states of liquid-gas and liquid-liquid types. The three phases are water and CO2 in liquid and gaseous states. As liquefied CO2 is negatively buoyant at high pressure the described states can result in non-classical hydrodynamic effects in the aquifer with CO2 sinking and consequently in non-classical structural trapping scenarios. The distinctive feature of the proposed approach lies in the methodology for mixture properties determination. Transport equations and Darcy law are solved together with calculation of the entropy maximum that is reached in thermodynamic equilibrium and determines the mixture composition. To define and solve the problem only one function - mixture thermodynamic potential - is required. The proposed approach was implemented in MUFITS (Multiphase

  15. Simulations of a binary-sized mixture of inelastic grains in rapid shear flow.

    PubMed

    Clelland, R; Hrenya, C M

    2002-03-01

    In an effort to explore the rapid flow behavior associated with a binary-sized mixture of grains and to assess the predictive ability of the existing theory for such systems, molecular-dynamic simulations have been carried out. The system under consideration is composed of inelastic, smooth, hard disks engaged in rapid shear flow. The simulations indicate that nondimensional stresses decrease with an increase in d(L)/d(S) (ratio of large particle diameter to small particle diameter) or a decrease in nu(L)/nu(S) (area fraction ratio), as is also predicted by the kinetic theory of Willits and Arnarson [Phys. Fluids 11, 3116 (1999)]. Furthermore, the level of quantitative agreement between the theoretical stress predictions and simulation data is good over the entire range of parameters investigated. Nonetheless, the molecular-dynamic simulations also show that the assumption of an equipartition of energy rapidly deteriorates as the coefficient of restitution is decreased. The magnitude of this energy difference is found to increase with the difference in particle sizes.

  16. Flashpoint prediction for ternary mixtures of alcohols with water for CFD simulation of unsteady flame propagation during explosion

    NASA Astrophysics Data System (ADS)

    Skřínský, Jan; Vereš, Ján; Ševčíková, Silvie Petránková

    2016-06-01

    Aqueous solutions of binary and ternary mixtures of alcohols are of considerable interest for a wide range of scientists and technologists. Simple dimensionless experimental formulae based on rational reciprocal and polynomial functions are proposed for correlation of the flashpoint data of binary mixtures of two components. The formulae are based on data obtained from flashpoint experiments and predictions. The main results are the derived experimental flashpoint values for ternary mixtures of two aqueous-organic solutions and the model prediction of maximum explosion pressure values for the studied mixtures. Potential application for the results concerns the assessment of fire and explosion hazards, and the development of inherently safer designs for chemical processes containing binary and ternary partially miscible mixtures of an aqueous-organic system. The goal of this article is to present the results of modelling using these standard models and to demonstrate its importance in the area of CFD simulation.

  17. Direct Numerical Simulations of Autoignition in Stratified Dimethyl-ether (DME)/Air Turbulent Mixtures

    SciTech Connect

    Bansal, Gaurav; Mascarenhas, Ajith; Chen, Jacqueline H.

    2014-10-01

    In our paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. Moreover, the computational configuration corresponds to a constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. Then, by applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.

  18. Hydrogen Bonding and Dielectric Spectra of Ethylene Glycol–Water Mixtures from Molecular Dynamics Simulations

    PubMed Central

    2016-01-01

    Mixtures of ethylene glycol with water are a prominent example of media with variable viscosity. Classical molecular dynamics simulations at room temperature were performed for mixtures of ethylene glycol (EG) and water with EG mole fractions of xE = 0.0, 0.1, 0.2, 0.4, 0.6, 0.9, 1.0. The calculated dielectric loss spectra were in qualitative agreement with experiment. We found a slightly overestimated slowdown of the dynamics with increasing EG concentration compared to experimental data. Statistics of the hydrogen bond network and hydrogen bond lifetimes were derived from suitable time correlation functions and also show a slowdown in the dynamics with increasing xE. A similar picture is predicted for the time scales of EG conformer changes and for molecular reorientation. A slight blue shift was obtained for the power spectra of the molecular center of mass motion. The results were used to give a qualitative interpretation of the origin of three different relaxation times that appear in experimental complex dielectric spectra and of their change with xE. PMID:27649083

  19. Direct Numerical Simulations of Autoignition in Stratified Dimethyl-ether (DME)/Air Turbulent Mixtures

    DOE PAGES

    Bansal, Gaurav; Mascarenhas, Ajith; Chen, Jacqueline H.

    2014-10-01

    In our paper, two- and three-dimensional direct numerical simulations (DNS) of autoignition phenomena in stratified dimethyl-ether (DME)/air turbulent mixtures are performed. A reduced DME oxidation mechanism, which was obtained using rigorous mathematical reduction and stiffness removal procedure from a detailed DME mechanism with 55 species, is used in the present DNS. The reduced DME mechanism consists of 30 chemical species. This study investigates the fundamental aspects of turbulence-mixing-autoignition interaction occurring in homogeneous charge compression ignition (HCCI) engine environments. A homogeneous isotropic turbulence spectrum is used to initialize the velocity field in the domain. Moreover, the computational configuration corresponds to amore » constant volume combustion vessel with inert mass source terms added to the governing equations to mimic the pressure rise due to piston motion, as present in practical engines. DME autoignition is found to be a complex three-staged process; each stage corresponds to a distinct chemical kinetic pathway. The distinct role of turbulence and reaction in generating scalar gradients and hence promoting molecular transport processes are investigated. Then, by applying numerical diagnostic techniques, the different heat release modes present in the igniting mixture are identified. In particular, the contribution of homogeneous autoignition, spontaneous ignition front propagation, and premixed deflagration towards the total heat release are quantified.« less

  20. Modeling sorption of neutral organic compound mixtures to simulated aquifer sorbents with pseudocompounds.

    PubMed

    Joo, Jin Chul; Shackelford, Charles D; Reardon, Kenneth F

    2013-01-01

    The feasibility of the ideal adsorbed solution theory (IAST) in reducing the complexity associated with predicting the sorption behaviors of 12 neutral organic compounds (NOCs) contained in complex mixtures as a fewer number (four to six) of pseudocompounds (groups of compounds) to simulated aquifer sorbents was investigated. All sorption isotherms from individual- and multiple-pseudocompound systems were fit reasonably well ( ≥ 0.953) by the Freundlich sorption model over the range of aqueous concentrations evaluated (i.e., ≤200 μmol L). The presence and magnitude of mutual competition among pseudocompounds varied depending on the composition of the mixtures (i.e., concentrations and polarities of pseudocompounds) and the properties of sorbents (i.e., the fraction of organic carbon and the availability of hydrophilic specific sorption sites). Finally, comparisons between the IAST-based predictions with individual-pseudocompound sorption parameters and experimentally measured data revealed that the accuracy in predicting the sorption behaviors of several NOCs in terms of a fewer number of pseudocompounds decreased with increasing deviations from the assumption of equal and ideal competition in the IAST (i.e., differential availability of sorption sites and nonideal competitions among pseudocompounds).

  1. Method for Performing an Efficient Monte Carlo Simulation of Lipid Mixtures on a Concurrent Computer

    NASA Astrophysics Data System (ADS)

    Moore, Andrew; Huang, Juyang; Gibson, Thomas

    2003-10-01

    We are interested in performing extensive Monte Carlo simulations of lipid mixtures in cell membranes. These computations will be performed on a Gnu/Linux Beowulf cluster using the industry-standard Message Passing Interface (MPI) for handling node-to-node communication and overall program management. Devising an efficient parallel decomposition of the simulation is crucial for success. The goal is to balance the load on the compute nodes so that each does the same amount of work and to minimize the amount of (relatively slow) node-to-node communication. To this end, we report a method for performing simulations on a boundless three-dimensional surface. The surface is modeled by a two-dimensional array which can represent either a rectangular or triangular lattice. The array is distributed evenly across multiple processors in a block-row configuration. The sequence of calculations minimizes the delay from passing messages between nodes and uses the delay that does exist to perform local operations on each node.

  2. Simulation of abrasive flow machining process for 2D and 3D mixture models

    NASA Astrophysics Data System (ADS)

    Dash, Rupalika; Maity, Kalipada

    2015-12-01

    Improvement of surface finish and material removal has been quite a challenge in a finishing operation such as abrasive flow machining (AFM). Factors that affect the surface finish and material removal are media viscosity, extrusion pressure, piston velocity, and particle size in abrasive flow machining process. Performing experiments for all the parameters and accurately obtaining an optimized parameter in a short time are difficult to accomplish because the operation requires a precise finish. Computational fluid dynamics (CFD) simulation was employed to accurately determine optimum parameters. In the current work, a 2D model was designed, and the flow analysis, force calculation, and material removal prediction were performed and compared with the available experimental data. Another 3D model for a swaging die finishing using AFM was simulated at different viscosities of the media to study the effects on the controlling parameters. A CFD simulation was performed by using commercially available ANSYS FLUENT. Two phases were considered for the flow analysis, and multiphase mixture model was taken into account. The fluid was considered to be a

  3. Fluid-solid coexistence from two-phase simulations: binary colloidal mixtures and square well systems.

    PubMed

    Méndez-Maldonado, G Arlette; Chapela, Gustavo A; Martínez-González, José Adrián; Moreno, José Antonio; Díaz-Herrera, Enrique; Alejandre, José

    2015-02-07

    Molecular dynamics simulations are performed to clarify the reasons for the disagreement found in a previous publication [G. A. Chapela, F. del Río, and J. Alejandre, J. Chem. Phys. 138(5), 054507 (2013)] regarding the metastability of liquid-vapor coexistence on equimolar charged binary mixtures of fluids interacting with a soft Yukawa potential with κσ = 6. The fluid-solid separation obtained with the two-phase simulation method is found to be in agreement with previous works based on free energy calculations [A. Fortini, A.-P. Hynninen, and M. Dijkstra, J. Chem. Phys. 125, 094502 (2006)] only when the CsCl structure of the solid is used. It is shown that when pressure is increased at constant temperature, the solids are amorphous having different structures, densities, and the diagonal components of the pressure tensor are not equal. A stable low density fluid-solid phase separation is not observed for temperatures above the liquid-vapor critical point. In addition, Monte Carlo and discontinuous molecular dynamics simulations are performed on the square well model of range 1.15σ. A stable fluid-solid transition is observed above the vapor-liquid critical temperature only when the solid has a face centered cubic crystalline structure.

  4. Effects of Pesticide Mixtures on Zooplankton Assemblages in Aquatic Microcosms Simulating Rice Paddy Fields.

    PubMed

    Xiao, Pengfei; Liu, Fuguang; Liu, Yihua; Yao, Sumei; Zhu, Guonian

    2017-07-01

    The individual and combined effects of pesticides (chlorpyrifos, triadimefon and butachlor) on the zooplankton assemblages of microcosms were investigated. Laboratory microcosms were constructed with water and sediment to simulate aquatic conditions in China's rice paddy fields. Results from principal response curves analysis showed that butachlor and triadimefon had no significant impact individually on the population level in zooplankton assemblages. The deleterious effects of pesticide mixtures on the zooplankton were mainly caused by chlorpyrifos. In fact, assemblage succession only occurred in the treatments containing chlorpyrifos. There was no synergy effect on the microcosm from combinations of pesticides on the assemblages. The zooplankton assemblages affected by chlorpyrifos did not recover at the termination of the experiment, i.e., after 56 days.

  5. Simulation calculations of tetrachloroethylene decomposition in air mixtures under electron beam irradiation

    NASA Astrophysics Data System (ADS)

    Sun, Y.; Chmielewski, A. G.; Bułka, S.; Zimek, Z.; Nichipor, H.

    2009-07-01

    Theoretical simulation calculations of tetrachloroethylene (PCE) decomposition in air mixtures under electron beam (EB) irradiation have been carried out based on the experimental results. A computer code Kinetic and a Gear method were used and 324 reactions and 76 species were considered. From calculated results, we learn that more than 99% PCE is decomposed at 4.4 kGy dose when the initial concentration of PCE is 322 ppm; concentrations of inorganic carbons (CO+CO 2) increases with the dose, and the relative carbon concentration of inorganic carbons is about 17% at 13.1 kGy; phosgene (COCl 2) and trichloroacetyl chloride (CCl 3COCl) are predicted as main organic products and are confirmed by the experimental results. The good agreement is obtained between the calculated results and the experimental data.

  6. Theoretical and computer simulation study of phase coexistence of nonadditive hard-disk mixtures.

    PubMed

    Fiumara, Giacomo; Pandaram, Owen D; Pellicane, Giuseppe; Saija, Franz

    2014-12-07

    We have studied the equation of state (EOS) and the equilibrium behavior of a two-component mixture of equal-sized, nonadditive hard disks with an interspecies collision diameter that is larger than that of each component. For this purpose, we have calculated the fifth virial coefficient by evaluating numerically the irreducible cluster integrals by a Monte Carlo method. This information is used to calculate both the virial equation of state and an equation of state based on a resummation of the virial expansion. Then, the fluid-fluid phase coexistence boundaries are determined by integrating the EOS so as to obtain the free energy of the system. Canonical and Gibbs ensemble Monte Carlo simulations over a wide range of nonadditivity are also performed in order to provide a benchmark to the theoretical predictions.

  7. Silicate Mixtures Under Simulated Lunar Environment with Applications to Diviner Lunar Radiometer

    NASA Astrophysics Data System (ADS)

    Shirley, K.; Glotch, T. D.

    2016-12-01

    Remote sensing is a primary source of information about planetary surfaces, thus it is imperative that we are able to quantitatively interpret remote spectral data. Because remote sensing relies in part on comparison to laboratory data, we must also understand how environmental conditions affect spectral features, and impact our interpretation of remote sensing data. Differences in environmental conditions become especially important when comparing laboratory data measured on Earth to remote sensing data from airless bodies, such as the Moon and asteroids. Without an atmosphere, these planetary surfaces experience extreme temperature gradients within the upper 100's of microns of regolith. These temperature gradients result in the measurement of regolith at multiple temperatures with each observation, which complicates the analysis of mid-infrared spectral data. Therefore, we must measure minerals and regolith samples under environmental conditions similar to those of the target bodies. Here, we describe measurements of minerals and mixtures of minerals under a simulated lunar environment, and examine effects on regolith spectra. These effects largely consist of shifts in the Christiansen Feature (CF) and increases in the depths of Reststrahlen bands. Our work shows that the CF shifts both under the simulated lunar environment, and due to particle size fraction of the sample. We also convolve our laboratory spectra to the Diviner Lunar Radiometer bandpasses to assess our ability to identify spectral variation within this lunar mid-infrared dataset. This work contributes to our interpretation of spectra of mineral mixtures. The dominance of fine particulates on the lunar surface prevents the typical treatment of mid-infrared spectra as a linear combination of the mineral constituents. Applying this work to Diviner data will help us to quantitatively interpret the mineralogy of the lunar surface.

  8. Molecular dynamics simulations of the structure of the graphene-ionic liquid/alkali salt mixtures interface.

    PubMed

    Méndez-Morales, Trinidad; Carrete, Jesús; Pérez-Rodríguez, Martín; Cabeza, Óscar; Gallego, Luis J; Lynden-Bell, Ruth M; Varela, Luis M

    2014-07-14

    We performed molecular dynamics simulations of mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate with lithium tetrafluoroborate and potassium tetrafluoroborate between two charged and uncharged graphene walls, in order to analyze the structure of the well-known formation of layers that takes place on liquids under confinement. For this purpose, we studied the molecular density profiles, free energy profiles for bringing lithium and potassium cations from the bulk mixture to the graphene wall and the orientational distributions of imidazolium rings within the first adsorbed layer as a function of salt concentration and electrode potential. The charge densities in the electrodes were chosen to be zero and ±1 e nm(-2), and the salt molar percentages were %salt = 0, 10 and 25. We found that the layered structure extends up to 1-2 nm, where the bulk behaviour is recovered. In addition, whereas for the neutral surface the layers are composed of both ionic species, increasing the electrode potential, the structure changes to alternating cationic and anionic layers leading to an overcompensation of the charge of the previous layer. We also calculated the distribution of angles of imidazolium rings near neutral and charged graphene walls, finding a limited influence of the added salt. In addition, the average tilt of the imidazolium ring within the first layer goes from 36° with respect to a normal vector to the uncharged graphene wall to 62° in the presence of charged walls. The free energy profiles revealed that lithium and potassium ions are adsorbed on the negative surface only for the highest amount of salt, since the free energy barriers for approaching this electrode are considerably higher than kBT.

  9. Understanding fiber mixture by simulation in 3D Polarized Light Imaging.

    PubMed

    Dohmen, Melanie; Menzel, Miriam; Wiese, Hendrik; Reckfort, Julia; Hanke, Frederike; Pietrzyk, Uwe; Zilles, Karl; Amunts, Katrin; Axer, Markus

    2015-05-01

    3D Polarized Light Imaging (3D-PLI) is a neuroimaging technique that has opened up new avenues to study the complex architecture of nerve fibers in postmortem brains. The spatial orientations of the fibers are derived from birefringence measurements of unstained histological brain sections that are interpreted by a voxel-based analysis. This, however, implies that a single fiber orientation vector is obtained for each voxel and reflects the net effect of all comprised fibers. The mixture of various fiber orientations within an individual voxel is a priori not accessible by a standard 3D-PLI measurement. In order to better understand the effects of fiber mixture on the measured 3D-PLI signal and to improve the interpretation of real data, we have developed a simulation method referred to as SimPLI. By means of SimPLI, it is possible to reproduce the entire 3D-PLI analysis starting from synthetic fiber models in user-defined arrangements and ending with measurement-like tissue images. For the simulation, each synthetic fiber is considered as an optical retarder, i.e., multiple fibers within one voxel are described by multiple retarder elements. The investigation of different synthetic crossing fiber arrangements generated with SimPLI demonstrated that the derived fiber orientations are strongly influenced by the relative mixture of crossing fibers. In case of perpendicularly crossing fibers, for example, the derived fiber direction corresponds to the predominant fiber direction. The derived fiber inclination turned out to be not only influenced by myelin density but also systematically overestimated due to signal attenuation. Similar observations were made for synthetic models of optic chiasms of a human and a hooded seal which were opposed to experimental 3D-PLI data sets obtained from the chiasms of both species. Our study showed that SimPLI is a powerful method able to test hypotheses on the underlying fiber structure of brain tissue and, therefore, to improve the

  10. On a modified Monte-Carlo method and variable soft sphere model for rarefied binary gas mixture flow simulation

    NASA Astrophysics Data System (ADS)

    Nourazar, S. S.; Jahangiri, P.; Aboutalebi, A.; Ganjaei, A. A.; Nourazar, M.; Khadem, J.

    2011-06-01

    The effect of new terms in the improved algorithm, the modified direct simulation Monte-Carlo (MDSMC) method, is investigated by simulating a rarefied binary gas mixture flow inside a rotating cylinder. Dalton law for the partial pressures contributed by each species of the binary gas mixture is incorporated into our simulation using the MDSMC method and the direct simulation Monte-Carlo (DSMC) method. Moreover, the effect of the exponent of the cosine of deflection angle (α) in the inter-molecular collision models, the variable soft sphere (VSS) and the variable hard sphere (VHS), is investigated in our simulation. The improvement of the results of simulation is pronounced using the MDSMC method when compared with the results of the DSMC method. The results of simulation using the VSS model show some improvements on the result of simulation for the mixture temperature at radial distances close to the cylinder wall where the temperature reaches the maximum value when compared with the results using the VHS model.

  11. Simulation techniques for estimating error in the classification of normal patterns

    NASA Technical Reports Server (NTRS)

    Whitsitt, S. J.; Landgrebe, D. A.

    1974-01-01

    Methods of efficiently generating and classifying samples with specified multivariate normal distributions were discussed. Conservative confidence tables for sample sizes are given for selective sampling. Simulation results are compared with classified training data. Techniques for comparing error and separability measure for two normal patterns are investigated and used to display the relationship between the error and the Chernoff bound.

  12. An Adaptive Multigrid Algorithm for Simulating Solid Tumor Growth Using Mixture Models

    PubMed Central

    Wise, S.M.; Lowengrub, J.S.; Cristini, V.

    2010-01-01

    In this paper we give the details of the numerical solution of a three-dimensional multispecies diffuse interface model of tumor growth, which was derived in (Wise et al., J. Theor. Biol. 253 (2008)) and used to study the development of glioma in (Frieboes et al., NeuroImage 37 (2007) and tumor invasion in (Bearer et al., Cancer Research, 69 (2009)) and (Frieboes et al., J. Theor. Biol. 264 (2010)). The model has a thermodynamic basis, is related to recently developed mixture models, and is capable of providing a detailed description of tumor progression. It utilizes a diffuse interface approach, whereby sharp tumor boundaries are replaced by narrow transition layers that arise due to differential adhesive forces among the cell-species. The model consists of fourth-order nonlinear advection-reaction-diffusion equations (of Cahn-Hilliard-type) for the cell-species coupled with reaction-diffusion equations for the substrate components. Numerical solution of the model is challenging because the equations are coupled, highly nonlinear, and numerically stiff. In this paper we describe a fully adaptive, nonlinear multigrid/finite difference method for efficiently solving the equations. We demonstrate the convergence of the algorithm and we present simulations of tumor growth in 2D and 3D that demonstrate the capabilities of the algorithm in accurately and efficiently simulating the progression of tumors with complex morphologies. PMID:21076663

  13. Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties

    NASA Astrophysics Data System (ADS)

    Mkanya, Anele; Pellicane, Giuseppe; Pini, Davide; Caccamo, Carlo

    2017-09-01

    We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid-liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

  14. Molecular dynamics simulation of phase and structural transitions in model lung surfactant mixtures

    NASA Astrophysics Data System (ADS)

    Duncan, Susan L.

    Lung surfactant (LS) is a complex mixture of lipids and proteins that reduces and regulates the surface tension in the lungs, thereby decreasing the work of breathing. A thorough understanding of LS function is critical to the development and optimization of synthetic surfactants for the treatment of neonatal and adult respiratory distress syndrome. We have utilized coarse-grained (CG) molecular dynamics simulation to study the dynamic, hysteretic changes occurring in the structure and phase of model surfactant mixtures with varying temperature, pressure and composition. In particular, we have studied the effects of the LS components palmitoyloleoylphosphatidylglycerol (POPG), palmitoyloleoylphosphatidylcholine (POPC), palmitic acid (PA), cholesterol, and two surface-active proteins SP-B 1--25 (the 25-residue N-terminal fragment of SP-B), and SP-C on model surfactant monolayers containing the primary lipid component dipalmitoylphosphatidylcholine (DPPC). The results indicate that POPG, POPC, SP-B1--25 and SP-C act as fluidizers and PA and cholesterol act as condensing agents, which change the phase-transition temperature, LC-LE phase distribution, and the extent of hysteresis. To explore the role of LS proteins SP-B and SP-C in storing and redelivering lipid from lipid monolayers during the compression and re-expansion occurring in lungs during breathing, we have simulated 2D-to-3D transitions at the interface. These simulations show that at near-zero surface tension the presence of a fluidizing agent, such as POPG, SP-C, or SP-B 1--25 decreases the monolayers resistance to bending allowing the monolayers to form large undulations and ultimately folds. Another folding mechanism is also observed in monolayers containing peptides, involving the lipid-mediated aggregation of the peptides into a defect, from which the fold can nucleate. The occurrence of folding depends on the hydrophobic character of the peptides; if the number of hydrophobic residues is decreased

  15. Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures.

    PubMed

    Pantelopulos, George A; Nagai, Tetsuro; Bandara, Asanga; Panahi, Afra; Straub, John E

    2017-09-07

    Model cellular membranes are known to form micro- and macroscale lipid domains dependent on molecular composition. The formation of macroscopic lipid domains by lipid mixtures has been the subject of many simulation investigations. We present a critical study of system size impact on lipid domain phase separation into liquid-ordered and liquid-disordered macroscale domains in ternary lipid mixtures. In the popular di-C16:0 PC:di-C18:2 PC:cholesterol at 35:35:30 ratio mixture, we find systems with a minimum of 1480 lipids to be necessary for the formation of macroscopic phase separated domains and systems of 10 000 lipids to achieve structurally converged conformations similar to the thermodynamic limit. To understand these results and predict the behavior of any mixture forming two phases, we develop and investigate an analytical Flory-Huggins model which is recursively validated using simulation and experimental data. We find that micro- and macroscale domains can coexist in ternary mixtures. Additionally, we analyze the distributions of specific lipid-lipid interactions in each phase, characterizing domain structures proposed based on past experimental studies. These findings offer guidance in selecting appropriate system sizes for the study of phase separations and provide new insights into the nature of domain structure for a popular ternary lipid mixture.

  16. Critical size dependence of domain formation observed in coarse-grained simulations of bilayers composed of ternary lipid mixtures

    NASA Astrophysics Data System (ADS)

    Pantelopulos, George A.; Nagai, Tetsuro; Bandara, Asanga; Panahi, Afra; Straub, John E.

    2017-09-01

    Model cellular membranes are known to form micro- and macroscale lipid domains dependent on molecular composition. The formation of macroscopic lipid domains by lipid mixtures has been the subject of many simulation investigations. We present a critical study of system size impact on lipid domain phase separation into liquid-ordered and liquid-disordered macroscale domains in ternary lipid mixtures. In the popular di-C16:0 PC:di-C18:2 PC:cholesterol at 35:35:30 ratio mixture, we find systems with a minimum of 1480 lipids to be necessary for the formation of macroscopic phase separated domains and systems of 10 000 lipids to achieve structurally converged conformations similar to the thermodynamic limit. To understand these results and predict the behavior of any mixture forming two phases, we develop and investigate an analytical Flory-Huggins model which is recursively validated using simulation and experimental data. We find that micro- and macroscale domains can coexist in ternary mixtures. Additionally, we analyze the distributions of specific lipid-lipid interactions in each phase, characterizing domain structures proposed based on past experimental studies. These findings offer guidance in selecting appropriate system sizes for the study of phase separations and provide new insights into the nature of domain structure for a popular ternary lipid mixture.

  17. Molecular simulation and macroscopic modeling of the diffusion of hydrogen, carbon monoxide and water in heavy n-alkane mixtures.

    PubMed

    Makrodimitri, Zoi A; Unruh, Dominik J M; Economou, Ioannis G

    2012-03-28

    The self-diffusion coefficient of hydrogen (H(2)), carbon monoxide (CO) and water (H(2)O) in n-alkanes was studied by molecular dynamics simulation. Diffusion in a few pure n-alkanes (namely n-C(8), n-C(20), n-C(64) and n-C(96)) was examined. In addition, binary n-C(12)-n-C(96) mixtures with various compositions as well as more realistic five- and six-n-alkane component mixtures were simulated. In all cases, the TraPPE united atom force field was used for the n-alkane molecules. The force field for the mixture of n-alkanes was initially validated against experimental density values and was shown to be accurate. Moreover, macroscopic correlations for predicting diffusion coefficient of H(2), CO and H(2)O in n-alkanes and mixtures of n-alkanes were developed. The functional form of the correlation was based on the rough hard sphere theory (RHS). The correlation was applied to simulation data and an absolute average deviation (AAD) of 5.8% for pure n-alkanes and 3.4% for n-alkane mixtures was obtained. Correlation parameters vary in a systematic way with carbon number and so they can be used to provide predictions in the absence of any experimental or molecular simulation data. Finally, in order to reduce the number of adjustable parameters, for the n-alkane mixtures the "pseudo-carbon number" approach was used. This approach resulted in relatively higher deviation from MD simulation data (AAD of 18.2%); however, it provides a convenient and fast method to predict diffusion coefficients. The correlations developed here are expected to be useful for engineering calculations related to the design of the Gas-to-Liquid process.

  18. Perception of Speech Simulating Different Configurations of Hearing Loss in Normal Hearing Individuals

    ERIC Educational Resources Information Center

    Kumar, Prawin; Yathiraj, Asha

    2009-01-01

    The present study aimed at assessing perception of filtered speech that simulated different configurations of hearing loss. The simulation was done by filtering four equivalent lists of a monosyllabic test developed by Shivaprasad for Indian-English speakers. This was done using the Adobe Audition software. Thirty normal hearing participants in…

  19. Perception of Speech Simulating Different Configurations of Hearing Loss in Normal Hearing Individuals

    ERIC Educational Resources Information Center

    Kumar, Prawin; Yathiraj, Asha

    2009-01-01

    The present study aimed at assessing perception of filtered speech that simulated different configurations of hearing loss. The simulation was done by filtering four equivalent lists of a monosyllabic test developed by Shivaprasad for Indian-English speakers. This was done using the Adobe Audition software. Thirty normal hearing participants in…

  20. Unprecedentedly high selective adsorption of gas mixtures in rho zeolite-like metal-organic framework: a molecular simulation study.

    PubMed

    Babarao, Ravichandar; Jiang, Jianwen

    2009-08-19

    We report a molecular simulation study for the separation of industrially important gas mixtures (CO(2)/H(2), CO(2)/CH(4), and CO(2)/N(2)) in rho zeolite-like metal-organic framework (rho-ZMOF). Rho-ZMOF contains a wide-open anionic framework and charge-balancing extraframework Na(+) ions. Two types of binding sites for Na(+) ions are identified in the framework. Site I is in the single eight-membered ring, whereas site II is in the alpha-cage. Na(+) ions at site I have a stronger affinity for the framework and thus a smaller mobility. The binding sites in rho-ZMOF resemble those in its inorganic counterpart rho-zeolite. CO(2) is adsorbed predominantly over other gases because of its strong electrostatic interactions with the charged framework and the presence of Na(+) ions acting as additional adsorption sites. At ambient temperature and pressure, the CO(2) selectivities are 1800 for the CO(2)/H(2) mixture, 80 for the CO(2)/CH(4) mixture, and 500 for the CO(2)/N(2) mixture. Compared with other MOFs and nanoporous materials reported to date, rho-ZMOF exhibits unprecedentedly high selective adsorption for these gas mixtures. This work represents the first simulation study to characterize extraframework ions and examine gas separation in a charged ZMOF. The simulation results reveal that rho-ZMOF is a promising candidate for the separation of syngas, natural gas, and flue gas.

  1. Monte Carlo simulations of the solution structure of simple alcohols in water-acetonitrile mixtures.

    PubMed

    Nagy, Peter I; Erhardt, Paul W

    2005-03-31

    Monte Carlo simulations have been performed to explore the solution structure of ethyl, isopropyl, isobutyl, and tertiary butyl alcohols in pure water, pure acetonitrile, and different mixtures of the two solvents. The explicit solvent studies in NpT ensembles at T = 298 K illustrate that the solute "discriminates" the solvent's components and that the composition of the first solvation shell differs from that of the bulk solution. Since the polarizable continuum dielectric method (PCM) does not presently model the solvation of molecules with both polar and apolar sites in mixed protic solvents, we suggest a direction for further program development wherein a continuum dielectric method would accept more than one solvent and the solute sites would be solvated by user-defined solvent components. The prevailing solvation model will be determined upon the lowest free energy calculated for a particular solvation pattern of the solute having a specific conformational/tautomeric state. Characterization of equilibrium hydrogen-bond formation becomes a complicated problem that depends on the chemical properties of the solute and its conformation, as well as upon the varying nature of the first solvation shell. For example, while the number of hydrogen bonds to secondary and tertiary alcohol solutes are nearly constant in pure water and in water-acetonitrile mixtures with at least 50% water content, the number of hydrogen bonds to primary alcohols gradually decreases for most of their conformations when acetonitrile content is increased. Nonetheless, the calculations indicate that O-H...O(water) hydrogen bonds are still possible in a small fraction of the arrangements for the solution models with water content of 30% or less. The isopentene solute does not form any observable hydrogen bonds, despite having an electron-rich, double-bond site.

  2. Monte Carlo simulations of high-pressure phase equilibria of CO2-H2O mixtures.

    PubMed

    Liu, Yang; Panagiotopoulos, Athanassios Z; Debenedetti, Pablo G

    2011-05-26

    Histogram-reweighting grand canonical Monte Carlo simulations were used to obtain the phase behavior of CO(2)-H(2)O mixtures over a broad temperature and pressure range (50 °C ≤ T ≤ 350 °C, 0 ≤ P ≤ 1000 bar). We performed a comprehensive test of several existing water (SPC, TIP4P, TIP4P2005, and exponential-6) and carbon dioxide (EPM2, TraPPE, and exponential-6) models using conventional Lorentz-Berthelot combining rules for the unlike-pair parameters. None of the models we studied reproduce adequately experimental data over the entire temperature and pressure range, but critical assessments were made on the range of T and P where particular model pairs perform better. Away from the critical region (T ≤ 250 °C), the exponential-6 model combination yields the best predictions for the CO(2)-rich phase, whereas the TraPPE/TIP4P2005 model combination provides the most accurate coexistence composition and pressure for the H(2)O-rich phase. Near the critical region (250 °C < T ≤ 350 °C), the critical points are not accurately estimated by any of the models studied, but the exponential-6 models are able to qualitatively capture the critical loci and the shape of the phase envelopes. Local improvements can be achieved at specific temperatures by introducing modification factors to the Lorentz-Berthelot combining rules, but the modified combining rule is still not able to achieve global improvements over the entire temperature and pressure range. Our work points to the challenge and importance of improving current atomistic models so as to accurately predict the phase behavior of this important binary mixture.

  3. Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures.

    PubMed

    Jiang, Wei; Wang, Yanting; Voth, Gregory A

    2007-05-10

    Molecular dynamics simulations have been carried out to investigate nanostructural organization in mixtures of 1-octyl-3-methylimidazolium nitrate ionic liquid and water at multiple water concentrations. Evolution of the polar network, water network, and micelle structures is visualized and analyzed via partial radial distribution functions. The calculated static partial structure factors show that within the range of water contents examined, polar networks, water networks, and micelles possess an approximately invariant characteristic length at around 20 A. Furthermore, the above calculations point out that, as the amount of water increases, the polar network is continuously broken up (screened) by the intruding water, while the structural organization of the water network and the micelle exhibits a turnover. At the turnover point, the most ordered micelle (cation-cation) structure and water (water-anion-water) network are formed. Thereafter, the structural organization abates drastically, and only loose micelle structure exists due to the dominant water-water interactions. The simulated turnover of structural organization agrees with the sharpest peak in the experimentally obtained structure factor in aqueous solutions of similar ionic liquids; the simulated water structure reveals that water can form liquidlike associated aggregates due to the planar symmetry and strong basicity of NO(3)-, in agreement with experiment. The turnover of structural organization of micelles results from the persistent competition between the hydrophobic interactions of the nonpolar groups and the breakup of the charged polar network with increasing water content, whereas the turnover of the water network results from the competition between the water-water and water-anion interactions.

  4. Surgical workflow analysis with Gaussian mixture multivariate autoregressive (GMMAR) models: a simulation study.

    PubMed

    Loukas, Constantinos; Georgiou, Evangelos

    2013-01-01

    There is currently great interest in analyzing the workflow of minimally invasive operations performed in a physical or simulation setting, with the aim of extracting important information that can be used for skills improvement, optimization of intraoperative processes, and comparison of different interventional strategies. The first step in achieving this goal is to segment the operation into its key interventional phases, which is currently approached by modeling a multivariate signal that describes the temporal usage of a predefined set of tools. Although this technique has shown promising results, it is challenged by the manual extraction of the tool usage sequence and the inability to simultaneously evaluate the surgeon's skills. In this paper we describe an alternative methodology for surgical phase segmentation and performance analysis based on Gaussian mixture multivariate autoregressive (GMMAR) models of the hand kinematics. Unlike previous work in this area, our technique employs signals from orientation sensors, attached to the endoscopic instruments of a virtual reality simulator, without considering which tools are employed at each time-step of the operation. First, based on pre-segmented hand motion signals, a training set of regression coefficients is created for each surgical phase using multivariate autoregressive (MAR) models. Then, a signal from a new operation is processed with GMMAR, wherein each phase is modeled by a Gaussian component of regression coefficients. These coefficients are compared to those of the training set. The operation is segmented according to the prior probabilities of the surgical phases estimated via GMMAR. The method also allows for the study of motor behavior and hand motion synchronization demonstrated in each phase, a quality that can be incorporated into modern laparoscopic simulators for skills assessment.

  5. Low-Dose Pesticide Mixture Induces Senescence in Normal Mesenchymal Stem Cells (MSC) and Promotes Tumorigenic Phenotype in Premalignant MSC.

    PubMed

    Hochane, Mazene; Trichet, Valerie; Pecqueur, Claire; Avril, Pierre; Oliver, Lisa; Denis, Jerome; Brion, Regis; Amiaud, Jerome; Pineau, Alain; Naveilhan, Philippe; Heymann, Dominique; Vallette, François M; Olivier, Christophe

    2017-03-01

    Humans are chronically exposed to multiple environmental pollutants such as pesticides with no significant evidence about the safety of such poly-exposures. We exposed mesenchymal stem cells (MSC) to very low doses of mixture of seven pesticides frequently detected in food samples for 21 days in vitro. We observed a permanent phenotype modification with a specific induction of an oxidative stress-related senescence. Pesticide mixture also induced a shift in MSC differentiation towards adipogenesis but did not initiate a tumorigenic transformation. In modified MSC in which a premalignant phenotype was induced, the exposure to pesticide mixture promoted tumorigenic phenotype both in vitro and in vivo after cell implantation, in all nude mice. Our results suggest that a common combination of pesticides can induce a premature ageing of adult MSC, and as such could accelerate age-related diseases. Exposure to pesticide mixture may also promote the tumorigenic transformation in a predisposed stromal environment. Abstract Video Link: https://youtu.be/mfSVPTol-Gk Stem Cells 2017;35:800-811. © 2016 AlphaMed Press.

  6. Simulation of the transition radiation detection conditions in the ATLAS TRT detector filled with argon and krypton gas mixtures

    SciTech Connect

    Boldyrev, A. S.; Maevskiy, A. S.

    2015-12-15

    Performance of the Transition Radiation Tracker (TRT) at the ATLAS experiment with argon and krypton gas mixtures was simulated. The efficiency of transition radiation registration, which is necessary for electron identification, was estimated along with the electron identification capabilities under such conditions.

  7. Molecular Simulation of the Vapor-Liquid Phase Behavior of Lennard-Jones Mixtures in Porous Solids

    DTIC Science & Technology

    2006-09-01

    is used to simulate Lennard - Jones fluid mixtures at several porosities: 0.9, 0.95, and 0.975. Effects based on the size and the energetics of the...to the bulk fluid behavior, dramatic shifts in the phase envelope were found for even highly porous structures. Both the Lennard - Jones size and energy

  8. Understanding liquid mixture phase miscibility via pair energy parameter behaviors with respect to temperatures determined from molecular simulations.

    PubMed

    Oh, Suk Yung; Bae, Young Chan

    2011-05-19

    The miscibility behaviors of binary liquid mixtures were studied by a combination of molecular simulations and thermodynamic theories. Pairwise interaction parameters were obtained from molecular simulations that accounted for the effect of temperature. From a thermodynamic perspective, different types of liquid-liquid equilibrium (LLE) and different degrees of miscibility can be expressed in terms of energy behaviors with respect to temperature. Our simulation results proved this viewpoint by showing a correspondence between the simulation results and experimental observations. To describe phase diagrams, thermodynamic modeling is presented using the energy parameters obtained from the simulations. Correlations are needed to correct size mismatches between the simulations and the thermodynamic model. Using this method, not only the upper critical solution temperature (UCST) but also the closed-loop miscibility phase diagrams could be calculated without requiring additional parameters for specific interactions. The utility of this method is demonstrated for mixtures containing water, hydrocarbon, alcohols, aldehydes, ketones, chlorides, amines, nitriles, sulfides, and other organic liquids in various temperature ranges. The method presented in this paper can facilitate the understanding of the miscibilities in binary liquid mixtures from the viewpoint of thermal energy behaviors.

  9. Solvation of Mg2+ ions in methanol-water mixtures: Molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Rybicki, Marcin; Hawlicka, Ewa

    2012-05-01

    Molecular dynamics simulations of MgCl2 solutions in methanol-water mixtures, over the whole range of the methanol mole fraction at room temperature have been performed. The methanol and water molecules have been modeled as flexible three-site bodies. Solvation of the magnesium ions has been discussed on the basis of the radial and angular distribution functions, the orientation of the solvent molecules and their geometrical arrangement in the coordination shells. Analysis of the H-bonds of the solvent molecules coordinated by Mg2+ has been based on a geometric criterion of the H-bond. Persistence of the primary and secondary shell has been estimated. In all studied solutions Mg2+ is six-coordinated and the solvent molecules form an octahedron. The antidipole orientation of the molecules favours the water molecules as H-donors in the first shell and the methanol molecules as H-acceptor in the second shell. Thus an excess of water and an excess of methanol has been observed in the first and the second shells of Mg2+. An exchange of the solvent molecules between the primary and secondary shells occur. The persistence of the second shell is longer than the shells of monovalent ions.

  10. Effect of clay content and mineralogy on frictional sliding behavior of simulated gouges: Binary and ternary mixtures of quartz, illite, and montmorillonite

    NASA Astrophysics Data System (ADS)

    Tembe, Sheryl; Lockner, David A.; Wong, Teng-Fong

    2010-03-01

    We investigated the frictional sliding behavior of simulated quartz-clay gouges under stress conditions relevant to seismogenic depths. Conventional triaxial compression tests were conducted at 40 MPa effective normal stress on saturated saw cut samples containing binary and ternary mixtures of quartz, montmorillonite, and illite. In all cases, frictional strengths of mixtures fall between the end-members of pure quartz (strongest) and clay (weakest). The overall trend was a decrease in strength with increasing clay content. In the illite/quartz mixture the trend was nearly linear, while in the montmorillonite mixtures a sigmoidal trend with three strength regimes was noted. Microstructural observations were performed on the deformed samples to characterize the geometric attributes of shear localization within the gouge layers. Two micromechanical models were used to analyze the critical clay fractions for the two-regime transitions on the basis of clay porosity and packing of the quartz grains. The transition from regime 1 (high strength) to 2 (intermediate strength) is associated with the shift from a stress-supporting framework of quartz grains to a clay matrix embedded with disperse quartz grains, manifested by the development of P-foliation and reduction in Riedel shear angle. The transition from regime 2 (intermediate strength) to 3 (low strength) is attributed to the development of shear localization in the clay matrix, occurring only when the neighboring layers of quartz grains are separated by a critical clay thickness. Our mixture data relating strength degradation to clay content agree well with strengths of natural shear zone materials obtained from scientific deep drilling projects.

  11. Effect of clay content and mineralogy on frictional sliding behavior of simulated gouges: binary and ternary mixtures of quartz, illite, and montmorillonite

    USGS Publications Warehouse

    Tembe, Sheryl; Lockner, David A.; Wong, Teng-Fong

    2010-01-01

    We investigated the frictional sliding behavior of simulated quartz-clay gouges under stress conditions relevant to seismogenic depths. Conventional triaxial compression tests were conducted at 40 MPa effective normal stress on saturated saw cut samples containing binary and ternary mixtures of quartz, montmorillonite, and illite. In all cases, frictional strengths of mixtures fall between the end-members of pure quartz (strongest) and clay (weakest). The overall trend was a decrease in strength with increasing clay content. In the illite/quartz mixture the trend was nearly linear, while in the montmorillonite mixtures a sigmoidal trend with three strength regimes was noted. Microstructural observations were performed on the deformed samples to characterize the geometric attributes of shear localization within the gouge layers. Two micromechanical models were used to analyze the critical clay fractions for the two-regime transitions on the basis of clay porosity and packing of the quartz grains. The transition from regime 1 (high strength) to 2 (intermediate strength) is associated with the shift from a stress-supporting framework of quartz grains to a clay matrix embedded with disperse quartz grains, manifested by the development of P-foliation and reduction in Riedel shear angle. The transition from regime 2 (intermediate strength) to 3 (low strength) is attributed to the development of shear localization in the clay matrix, occurring only when the neighboring layers of quartz grains are separated by a critical clay thickness. Our mixture data relating strength degradation to clay content agree well with strengths of natural shear zone materials obtained from scientific deep drilling projects.

  12. Simulation of the lo-ld phase boundary in DSPC/DOPC/cholesterol ternary mixtures using pairwise interactions.

    PubMed

    Dai, Jian; Alwarawrah, Mohammad; Ali, Md Rejwan; Feigenson, Gerald W; Huang, Juyang

    2011-02-24

    Recently, a number of ternary phase diagrams of lipid mixtures have been constructed using various experimental techniques with a common goal of understanding the nature of lipid domains. An accurate experimental phase diagram can provide rich thermodynamic information and can also be used to extract molecular interactions using computer simulation. In this study, the liquid-ordered and liquid-disordered (l(o)-l(d)) phase boundary of DSPC/DOPC/Cholesterol ternary mixtures is simulated in a lattice model using pairwise interactions. The block composition distribution (BCD) technique was used to locate accurately the compositions of coexisting phases and thermodynamics tie-lines in the two-phase region, and the Binder ratio method was used to determine the phase boundary in the critical region. In simulations performed along a thermodynamic tie-line, the BCD method correctly samples the compositions as well as the relative amounts of coexisting phases, which is in excellent agreement with the lever rule. A "best-fit" phase boundary was obtained that has a top boundary closely resembling the experimental boundary. However, the width of the simulated two-phase region is significantly wider than the experimental one. The results show that pairwise interactions alone are not sufficient to describe the complexity of molecular interactions in the ternary lipid mixtures; more complex forms of interactions, possibly multibody interaction or domain interfacial energy, should be included in the simulation.

  13. Coarse-grained modelling of triglyceride crystallisation: a molecular insight into tripalmitin tristearin binary mixtures by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Pizzirusso, Antonio; Brasiello, Antonio; De Nicola, Antonio; Marangoni, Alejandro G.; Milano, Giuseppe

    2015-12-01

    The first simulation study of the crystallisation of a binary mixture of triglycerides using molecular dynamics simulations is reported. Coarse-grained models of tristearin (SSS) and tripalmitin (PPP) molecules have been considered. The models have been preliminarily tested in the crystallisation of pure SSS and PPP systems. Two different quenching procedures have been tested and their performances have been analysed. The structures obtained from the crystallisation procedures show a high orientation order and a high content of molecules in the tuning fork conformation, comparable with the crystalline α phase. The behaviour of melting temperatures for the α phase of the mixture SSS/PPP obtained from the simulations is in qualitative agreement with the behaviour that was experimentally determined.

  14. Theoretic model and computer simulation of separating mixture metal particles from waste printed circuit board by electrostatic separator.

    PubMed

    Li, Jia; Xu, Zhenming; Zhou, Yaohe

    2008-05-30

    Traditionally, the mixture metals from waste printed circuit board (PCB) were sent to the smelt factory to refine pure copper. Some valuable metals (aluminum, zinc and tin) with low content in PCB were lost during smelt. A new method which used roll-type electrostatic separator (RES) to recovery low content metals in waste PCB was presented in this study. The theoretic model which was established from computing electric field and the analysis of forces on the particles was used to write a program by MATLAB language. The program was design to simulate the process of separating mixture metal particles. Electrical, material and mechanical factors were analyzed to optimize the operating parameters of separator. The experiment results of separating copper and aluminum particles by RES had a good agreement with computer simulation results. The model could be used to simulate separating other metal (tin, zinc, etc.) particles during the process of recycling waste PCBs by RES.

  15. Molecular dynamics simulations of binary mixtures of methane and hydrogen in zeolite A and a novel zinc phosphate

    NASA Astrophysics Data System (ADS)

    Mitchell, Martha C.; Autry, James D.; Nenoff, Tina M.

    Molecular dynamics simulations have been used to study binary mixtures of hydrogen and methane in two molecular sieve structures, zeolite NaA and a novel zinc phosphate molecular sieve, Na3ZnO(PO4)3, which has a pore size tuned to light gas separations. Simulations were run at high temperature, T = 500 °C. Equimolar mixtures of methane and hydrogen in both molecular sieve structures were simulated at loadings of 2-16 molecules per unit cell. Self-diffusion coefficients were calculated using the Einstein relationship. Hydrogen was found to have higher self-diffusion coefficients than methane in both the molecular sieve structures under study. However, in the zinc phosphate molecular sieve the methane remained immobile, allowing for purification and separation of hydrogen, whereas in Zeolite A the methane experienced appreciable cage-to-cage motion.

  16. The effect of simulated hamstring shortening on gait in normal subjects.

    PubMed

    Whitehead, C L; Hillman, S J; Richardson, A M; Hazlewood, M E; Robb, J E

    2007-06-01

    The purpose of this study was to determine the effect of simulated hamstring shortening on gait in normal subjects. Six normal subjects wore an adjustable brace to simulate three different hamstring lengths. Evaluation of the physiological cost index (PCI) and gait analysis revealed that simulated hamstring shortening produced adverse affects in the gait of normal subjects. Significant effects were only observed when the popliteal angle exceeded 85 degrees (p<0.001) and included increased effort of walking (PCI), decreased speed, stride and step length; decreased hip flexion and increased knee flexion in stance, increased posterior pelvic tilt, decreased pelvic obliquity and rotation and premature ankle dorsi- and plantar-flexion in stance. These results emphasise the need to consider the effects of changing the length of the hamstrings on joints other than the hip and knee when assessing patients for hamstring lengthening.

  17. Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and moleculardynamics simulations.

    PubMed

    Nakajima, Kaoru; Nakanishi, Shunto; Chval, Zdeněk; Lísal, Martin; Kimura, Kenji

    2016-11-14

    Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced than that predicted by the MD simulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

  18. Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Nakajima, Kaoru; Nakanishi, Shunto; Chval, Zdeněk; Lísal, Martin; Kimura, Kenji

    2016-11-01

    Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced than that predicted by the MD simulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.

  19. Simulation of helium-methane mixture separation on selectively permeable membranes

    NASA Astrophysics Data System (ADS)

    Naumkin, V. S.

    2016-10-01

    In the article, the helium-methane mixture separation on the various types of membranes was considered. A flat membrane module was studied. It was made of two channels connected by a semipermeable membrane. It was shown that high membrane selectivity could not always provide a high degree of mixture separation.

  20. An iterative procedure for obtaining maximum-likelihood estimates of the parameters for a mixture of normal distributions

    NASA Technical Reports Server (NTRS)

    Peters, B. C., Jr.; Walker, H. F.

    1975-01-01

    A general iterative procedure is given for determining the consistent maximum likelihood estimates of normal distributions. In addition, a local maximum of the log-likelihood function, Newtons's method, a method of scoring, and modifications of these procedures are discussed.

  1. Pressure and concentration dependences of the autoignition temperature for normal butane + air mixtures in a closed vessel

    SciTech Connect

    Chandraratna, M.R.; Griffiths, J.F. . School of Chemistry)

    1994-12-01

    The condition at which autoignition occurs in lean premixed n-butane + air mixtures over the composition range 0.2%--2.5% n-butane by volume (0.06 < [phi] < 0.66) were investigated experimentally. Total reactant pressure from 0.1 to 0.6 MPa (1--6 atm) were studied in a spherical, stainless-steel, closed vessel (0.5 dm[sup 3]). There is a critical transition from nonignition to ignition, at pressures above 0.1 MPa, as the mixture is enriched in the vicinity of 1% fuel vapor by volume. There is also a region of multiplicity, which exhibits three critical temperatures at a given composition. Chemical analyses show that partially oxygenated components,including many o-heterocyclic compounds, are important products of the lean combustion of butane at temperatures up to 800 K. The critical conditions for autoignition are discussed with regard to industrial ignition hazards, especially in the context of the autoignition temperature of alkanes given by ASTM or BS tests. The differences between the behavior of n-butane and the higher n-alkanes are explained. The experimental results are also used as a basis for testing a reduced kinetic model to represent the oxidation and autoignition of n-butane or other alkanes.

  2. Determining the source locations of martian meteorites: Hapke mixture models applied to CRISM simulated data of igneous mineral mixtures and martian meteorites

    NASA Astrophysics Data System (ADS)

    Harris, Jennifer; Grindrod, Peter

    2017-04-01

    At present, martian meteorites represent the only samples of Mars available for study in terrestrial laboratories. However, these samples have never been definitively tied to source locations on Mars, meaning that the fundamental geological context is missing. The goal of this work is to link the bulk mineralogical analyses of martian meteorites to the surface geology of Mars through spectral mixture analysis of hyperspectral imagery. Hapke radiation transfer modelling has been shown to provide accurate (within 5 - 10% absolute error) mineral abundance values from laboratory derived hyperspectral measurements of binary [1] and ternary [2] mixtures of plagioclase, pyroxene and olivine. These three minerals form the vast bulk of the SNC meteorites [3] and the bedrock of the Amazonian provinces on Mars that are inferred to be the source regions for these meteorites based on isotopic aging. Spectral unmixing through the Hapke model could be used to quantitatively analyse the Martian surface and pinpoint the exact craters from which the SNC meteorites originated. However the Hapke model is complex with numerous variables, many of which are determinable in laboratory conditions but not from remote measurements of a planetary surface. Using binary and tertiary spectral mixtures and martian meteorite spectra from the RELAB spectral library, the accuracy of Hapke abundance estimation is investigated in the face of increasing constraints and simplifications to simulate CRISM data. Constraints and simplifications include reduced spectral resolution, additional noise, unknown endmembers and unknown particle physical characteristics. CRISM operates in two spectral resolutions, the Full Resolution Targeted (FRT) with which it has imaged approximately 2% of the martian surface, and the lower spectral resolution MultiSpectral Survey mode (MSP) with which it has covered the vast majority of the surface. On resampling the RELAB spectral mixtures to these two wavelength ranges it was

  3. Effects of variation in chain length on ternary polymer electrolyte - Ionic liquid mixture - A molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Raju, S. G.; Hariharan, Krishnan S.; Park, Da-Hye; Kang, HyoRang; Kolake, Subramanya Mayya

    2015-10-01

    Molecular dynamics (MD) simulations of ternary polymer electrolyte - ionic liquid mixtures are conducted using an all-atom model. N-alkyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([CnMPy][TFSI], n = 1, 3, 6, 9) and polyethylene oxide (PEO) are used. Microscopic structure, energetics and dynamics of ionic liquid (IL) in these ternary mixtures are studied. Properties of these four pure IL are also calculated and compared to that in ternary mixtures. Interaction between pyrrolidinium cation and TFSI is stronger and there is larger propensity of ion-pair formation in ternary mixtures. Unlike the case in imidazolium IL, near neighbor structural correlation between TFSI reduces with increase in chain length on cation in both pure IL and ternary mixtures. Using spatial density maps, regions where PEO and TFSI interact with pyrrolidinium cation are identified. Oxygens of PEO are above and below the pyrrolidinium ring and away from the bulky alkyl groups whereas TFSI is present close to nitrogen atom of CnMPy. In pure IL, diffusion coefficient (D) of C3MPy is larger than of TFSI but D of C9MPy and C6MPy are larger than that of TFSI. The reasons for alkyl chain dependent phenomena are explored.

  4. Analysis of Mesoscopic Structured 2-Propanol/Water Mixtures Using Pressure Perturbation Calorimetry and Molecular Dynamic Simulation.

    PubMed

    Bye, Jordan W; Freeman, Colin L; Howard, John D; Herz, Gregor; McGregor, James; Falconer, Robert J

    2017-01-01

    In this paper we demonstrate the application of pressure perturbation calorimetry (PPC) to the characterization of 2-propanol/water mixtures. PPC of different 2-propanol/water mixtures provides two useful measurements: (i) the change in heat (ΔQ); and (ii) the [Formula: see text] value. The results demonstrate that the ΔQ values of the mixtures deviate from that expected for a random mixture, with a maximum at ~20-25 mol% 2-propanol. This coincides with the concentration at which molecular dynamics (MD) simulations show a maximum deviation from random distribution, and also the point at which alcohol-alcohol hydrogen bonds become dominant over alcohol-water hydrogen bonds. Furthermore, the [Formula: see text] value showed transitions at 2.5 mol% 2-propanol and at approximately 14 mol% 2-propanol. Below 2.5 mol% 2-propanol the values of [Formula: see text] are negative; this is indicative of the presence of isolated 2-propanol molecules surrounded by water molecules. Above 2.5 mol% 2-propanol [Formula: see text] rises, reaching a maximum at ~14 mol% corresponding to a point where mixed alcohol-water networks are thought to dominate. The values and trends identified by PPC show excellent agreement not only with those obtained from MD simulations but also with results in the literature derived using viscometry, THz spectroscopy, NMR and neutron diffraction.

  5. Simulation of toluene decomposition in a pulse-periodic discharge operating in a mixture of molecular nitrogen and oxygen

    SciTech Connect

    Trushkin, A. N.; Kochetov, I. V.

    2012-05-15

    The kinetic model of toluene decomposition in nonequilibrium low-temperature plasma generated by a pulse-periodic discharge operating in a mixture of nitrogen and oxygen is developed. The results of numerical simulation of plasma-chemical conversion of toluene are presented; the main processes responsible for C{sub 6}H{sub 5}CH{sub 3} decomposition are identified; the contribution of each process to total removal of toluene is determined; and the intermediate and final products of C{sub 6}H{sub 5}CH{sub 3} decomposition are identified. It was shown that toluene in pure nitrogen is mostly decomposed in its reactions with metastable N{sub 2}(A{sub 3}{Sigma}{sub u}{sup +}) and N{sub 2}(a Prime {sup 1}{Sigma}{sub u}{sup -}) molecules. In the presence of oxygen, in the N{sub 2} : O{sub 2} gas mixture, the largest contribution to C{sub 6}H{sub 5}CH{sub 3} removal is made by the hydroxyl radical OH which is generated in this mixture exclusively due to plasma-chemical reactions between toluene and oxygen decomposition products. Numerical simulation showed the existence of an optimum oxygen concentration in the mixture, at which toluene removal is maximum at a fixed energy deposition.

  6. Molecular Dynamics Simulations of Tri-n-butyl-phosphate/n-Dodecane Mixture: Thermophysical Properties and Molecular Structure

    SciTech Connect

    de Almeida, Valmor F; Cui, Shengting; Khomami, Bamin

    2014-01-01

    Molecular dynamics simulations of tri-n-butyl-phosphate (TBP)/n-dodecane mixture in the liquid phase have been carried out using two recently developed TBP force field models (J. Phys. Chem. B 2012, 116, 305) in combination with the all-atom optimized potentials for liquid simulations (OPLS-AA) force field model for n-dodecane. Specifically, the electric dipole moment of TBP, mass density of the mixture, and the excess volume of mixing were computed with TBP mole fraction ranging from 0 to 1. It is found that the aforementioned force field models accurately predict the mass density of the mixture in the entire mole fraction range. Commensurate with experimental measurements, the electric dipole moment of the TBP was found to slightly increase with the mole fraction of TBP in the mixture. Also, in accord with experimental data, the excess volume of mixing is positive in the entire mole fraction range, peaking at TBP mole fraction range 0.3 0.5. Finally, a close examination of the spatial pair correlation functions between TBP molecules, and between TBP and n-dodecane molecules, revealed formation of TBP dimers through self-association at close distance, a phenomenon with ample experimental evidence.

  7. Mixture modeling methods for the assessment of normal and abnormal personality, part I: cross-sectional models.

    PubMed

    Hallquist, Michael N; Wright, Aidan G C

    2014-01-01

    Over the past 75 years, the study of personality and personality disorders has been informed considerably by an impressive array of psychometric instruments. Many of these tests draw on the perspective that personality features can be conceptualized in terms of latent traits that vary dimensionally across the population. A purely trait-oriented approach to personality, however, might overlook heterogeneity that is related to similarities among subgroups of people. This article describes how factor mixture modeling (FMM), which incorporates both categories and dimensions, can be used to represent person-oriented and trait-oriented variability in the latent structure of personality. We provide an overview of different forms of FMM that vary in the degree to which they emphasize trait- versus person-oriented variability. We also provide practical guidelines for applying FMM to personality data, and we illustrate model fitting and interpretation using an empirical analysis of general personality dysfunction.

  8. An Attempt to Simulate Letter-by-Letter Dyslexia in Normal Readers

    ERIC Educational Resources Information Center

    Fiset, Stephanie; Arguin, Martin; Fiset, Daniel

    2006-01-01

    We attempted to simulate the main features of letter-by-letter (LBL) dyslexia in normal readers through stimulus degradation (i.e. contrast reduction and removal of high spatial frequencies). The results showed the word length and the letter confusability effects characteristic of LBL dyslexia. However, the interaction of letter confusability and…

  9. An Attempt to Simulate Letter-by-Letter Dyslexia in Normal Readers

    ERIC Educational Resources Information Center

    Fiset, Stephanie; Arguin, Martin; Fiset, Daniel

    2006-01-01

    We attempted to simulate the main features of letter-by-letter (LBL) dyslexia in normal readers through stimulus degradation (i.e. contrast reduction and removal of high spatial frequencies). The results showed the word length and the letter confusability effects characteristic of LBL dyslexia. However, the interaction of letter confusability and…

  10. Thermophysical properties of hydrogen-helium mixtures: re-examination of the mixing rules via quantum molecular dynamics simulations.

    PubMed

    Wang, Cong; He, Xian-Tu; Zhang, Ping

    2013-09-01

    Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from 6.02 × 10^{29} ∼ 2.41 × 10^{30} m^{-3} and temperatures from 4000 to 20000 K via quantum molecular dynamics simulations. We focus on the dynamical properties such as the equation of states, diffusion coefficients, and viscosity. Mixing rules (density matching, pressure matching, and binary ionic mixing rules) have been validated by checking composite properties of pure species against that of the fully interacting mixture derived from quantum molecular dynamics simulations. These mixing rules reproduce pressures within 10% accuracy, while it is 75% and 50% for the diffusion and viscosity, respectively. The binary ionic mixing rule moves the results into better agreement. Predictions from one component plasma model are also provided and discussed.

  11. Orbital-free molecular dynamics simulations of a warm dense mixture: Examination of the excess-pressure matching rule

    SciTech Connect

    Danel, J-F.; Kazandjian, L.; Zerah, G.

    2009-06-15

    A form of the linear mixing rule involving the equality of excess pressures is tested with various mole fractions and various types of orbital-free molecular dynamics simulations. For all the cases considered, this mixing rule yields, within statistical error, the pressure of a mixture of helium and iron obtained by a direct simulation. In an attempt to interpret the robustness of the mixing rule, we show that it can be derived from thermodynamic stability if the system is regarded as a mixture of independent effective average atoms. The success of the mixing rule applied with equations of state including various degrees of approximation leads us to suggest its use in the thermodynamic domain where quantum molecular dynamics can be implemented.

  12. Multilayer graphene nanostructure separate CO2/CH4 mixture: Combining molecular simulations with ideal adsorbed solution theory

    NASA Astrophysics Data System (ADS)

    Cheng, Huiyuan; Lei, Guangping

    2016-09-01

    The molecular simulations (Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations) combined with ideal adsorbed solution theory (IAST) are adopted to investigate the adsorption of CO2, CH4 and their mixture in multilayer graphene nanostructure. The effects of pressure, temperature and pre-adsorbed water on the separation behaviors are examined. The IAST accurately predict the loading of two species, but it has a slight deviation for the selectivity predictions. It is beneficial to the CO2/CH4 mixture separation by reducing temperature or pre-adsorbing some water. Due to additional adsorbate-H2O interactions, the diffusivities of two species drop down as the pre-adsorbed water content increases.

  13. Numerical simulation of the autoignition of hydrogen-air mixtures behind shock waves

    NASA Astrophysics Data System (ADS)

    Tereza, A. M.; Smirnov, V. N.; Vlasov, P. A.; Lyubimov, A. V.; Sokolova, I. L.; Shumova, V. V.; Ziborov, V. S.

    2015-11-01

    Problems related to the autoignition of hydrogen-air mixtures are highly important for the operation safety of nuclear reactors and for hydrogen power engineering. In spite of extensive studies in this area, there are still many problems directly concerned with the ignition delay times of H2/O2 mixtures and with the conditions under which these processes occur. This paper deals with the numerical analysis of the data available in the literature on O, H, and OH yields in order to determine the influence of the primary channels of the initiation of H2/Air mixtures. The numerical modeling of the available literature data on the ignition delays of hydrogen-air mixtures made it possible to describe the shock tube measurements of ignition delays within the framework of a unified kinetic mechanism over a temperature range of 930-2500 K at pressures from 0.1 to 8.7 MPa.

  14. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations

    SciTech Connect

    Kress, Joel David; Ticknor, Christopher; Collins, Lee A.

    2015-09-16

    Mass transport properties (shear viscosity and diffusion coefficients) for Pu/DT mixtures were calculated with Orbital Free Molecular Dynamics (OFMD). The results were fitted to simple functions of mass density (for ρ=10.4 to 62.4 g/cm3) and temperature (for T=100 up to 3,000 eV) for Pu/DT mixtures consisting of 100/0, 25/75, 50/50, and 75/25 by number.

  15. Development of Metal/Polymer Mixtures Dedicated to Macro and Micro powder Injection Moulding : Experiments and Simulations

    SciTech Connect

    Quinard, C.; Barriere, T.; Gelin, J. C.; Song, J. P.; Cheng, Z. Q.; Liu, B. S.

    2007-05-17

    Important research tasks at ENSMM/LMA are concerned for the development of mixtures of fine powders associated to polymer binders dedicated to the powder injection moulding (PIM) and to the powder injection micro-moulding ({mu}PIM) in accordance with many works already carried out with different feedstock suppliers dedicated to the macro-components. These research tasks are completed with the simulations of injection and sintering for solid state diffusion for to validate the mumerical models.

  16. Fully Bayesian mixture model for differential gene expression: simulations and model checks.

    PubMed

    Lewin, Alex; Bochkina, Natalia; Richardson, Sylvia

    2007-01-01

    We present a Bayesian hierarchical model for detecting differentially expressed genes using a mixture prior on the parameters representing differential effects. We formulate an easily interpretable 3-component mixture to classify genes as over-expressed, under-expressed and non-differentially expressed, and model gene variances as exchangeable to allow for variability between genes. We show how the proportion of differentially expressed genes, and the mixture parameters, can be estimated in a fully Bayesian way, extending previous approaches where this proportion was fixed and empirically estimated. Good estimates of the false discovery rates are also obtained. Different parametric families for the mixture components can lead to quite different classifications of genes for a given data set. Using Affymetrix data from a knock out and wildtype mice experiment, we show how predictive model checks can be used to guide the choice between possible mixture priors. These checks show that extending the mixture model to allow extra variability around zero instead of the usual point mass null fits the data better. A software package for R is available.

  17. Normal Brain-Skull Development with Hybrid Deformable VR Models Simulation.

    PubMed

    Jin, Jing; De Ribaupierre, Sandrine; Eagleson, Roy

    2016-01-01

    This paper describes a simulation framework for a clinical application involving skull-brain co-development in infants, leading to a platform for craniosynostosis modeling. Craniosynostosis occurs when one or more sutures are fused early in life, resulting in an abnormal skull shape. Surgery is required to reopen the suture and reduce intracranial pressure, but is difficult without any predictive model to assist surgical planning. We aim to study normal brain-skull growth by computer simulation, which requires a head model and appropriate mathematical methods for brain and skull growth respectively. On the basis of our previous model, we further specified suture model into fibrous and cartilaginous sutures and develop algorithm for skull extension. We evaluate the resulting simulation by comparison with datasets of cases and normal growth.

  18. Energetics analysis of the observed and simulated general circulation using three-dimensional normal mode expansions

    NASA Technical Reports Server (NTRS)

    Tanaka, Hiroshi; Kung, Ernest C.; Baker, Wayman E.

    1986-01-01

    The energetics characteristics of the observed and simulated general circulation are analyzed using three-dimensional normal mode expansions. The data sets involved are the Goddard Laboratory for Atmospheres (GLA) analysis and simulation data and the Geophysical Fluid Dynamics Laboratory (GFDL) analysis data. The spectral energy properties of the Rossby and gravity modes and energy transformations are presented. Significant influences of model characteristics and the assimilation techniques are observed in the barotropic energy spectrum, particularly for the gravity mode. Energy transformations of the zonal mean field in the GLA analysis and simulation are similar, but distinctly different from that in the GFDL analysis. However, overall, the energy generation in the baroclinic mode is largely balanced by the sink in the barotropic mode. The present study may demonstrate utilities of the three-dimensional normal mode energetics in the analysis of the general circulation.

  19. Equilibrium equation of state of a hard sphere binary mixture at very large densities using replica exchange Monte Carlo simulations.

    PubMed

    Odriozola, Gerardo; Berthier, Ludovic

    2011-02-07

    We use replica exchange Monte Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte Carlo simulations do not easily reach thermal equilibrium. For the moderate system sizes we use (up to N = 100), we find no sign of a pressure discontinuity near the location of dynamic glass singularities extrapolated using either algebraic or simple exponential divergences, suggesting they do not correspond to genuine thermodynamic glass transitions. Several scenarios are proposed for the fate of the fluid state in the thermodynamic limit.

  20. Thermodynamical and structural properties of binary mixtures of imidazolium chloride ionic liquids and alcohols from molecular simulation

    NASA Astrophysics Data System (ADS)

    Raabe, Gabriele; Köhler, Jürgen

    2008-10-01

    We have performed molecular dynamics simulations to determine the densities, excess energies of mixing, and structural properties of binary mixtures of the 1-alkyl-3-methylimidazolium chloride ionic liquids (ILs) [amim][Cl] and ethanol and 1-propanol in the temperature range from 298.15to363.15K. As in our previous work [J. Chem. Phys. 128, 154509 (2008)], our simulation studies are based on a united atom model from Liu et al. [Phys. Chem. Chem. Phys. 8, 1096 (2006)] for the 1-ethyl- and 1-butyl-3-methylimidazolium cations [emim+] and [bmim+], which we have extended to the 1-hexyl-3-methylimidazolium [hmim+] cation and combined with parameters of Canongia Lopes et al. [J. Phys. Chem. B 108, 2038 (2004)] for the chloride anion [Cl-] and the force field by Khare et al. for the alcohols [J. Phys. Chem. B 108, 10071 (2004)]. With this, we provide both prediction for the densities of the mixtures that have mostly not been investigated experimentally yet and a molecular picture of the interactions between the alcohol molecules and the ions. The negative excess energies of all mixtures indicate an energetically favorable mixing of [amim][Cl] ILs and alcohols. To gain insight into the nonideality of the mixtures on the molecular level, we analyzed their local structures by radial and spatial distribution functions. These analyses show that the local ordering in these mixtures is determined by strong hydrogen-bond interactions between the chloride anion and the hydroxyls of the alcohols, enhanced interactions between the anion and the charged domain of the cation, and an increasing aggregation of the nonpolar alkyl tails of the alcohols and the cations with increasing cation size, which results in a segregation of polar and nonpolar domains.

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

    PubMed

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

    2013-05-01

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

  2. Computing simulated endolymphatic flow thermodynamics during the caloric test using normal and hydropic duct models.

    PubMed

    Rey-Martinez, Jorge; McGarvie, Leigh; Pérez-Fernández, Nicolás

    2017-03-01

    The obtained simulations support the underlying hypothesis that the hydrostatic caloric drive is dissipated by local convective flow in a hydropic duct. To develop a computerized model to simulate and predict the internal fluid thermodynamic behavior within both normal and hydropic horizontal ducts. This study used a computational fluid dynamics software to simulate the effects of cooling and warming of two geometrical models representing normal and hydropic ducts of one semicircular horizontal canal during 120 s. Temperature maps, vorticity, and velocity fields were successfully obtained to characterize the endolymphatic flow during the caloric test in the developed models. In the normal semicircular canal, a well-defined endolymphatic linear flow was obtained, this flow has an opposite direction depending only on the cooling or warming condition of the simulation. For the hydropic model a non-effective endolymphatic flow was predicted; in this model the velocity and vorticity fields show a non-linear flow, with some vortices formed inside the hydropic duct.

  3. Excess thermodynamic properties of chainlike mixtures. II. Self-associating systems: predictions from soft-SAFT and molecular simulation

    NASA Astrophysics Data System (ADS)

    Blas, Felipe J.

    The excess thermodynamic behaviour of self-associating binary mixtures of chainlike molecules is studied using modified statistical associating fluid theory, the so-called soft-SAFT equation of state. The chainlike molecules are described as Lennard-Jones spherical segments tangentially bonded together. The associating Lennard-Jones chains are modelled considering additional embedded off-centre square-well bonding sites. This model, which accounts explicitly for the most important microscopic features of real non-associating and associating chainlike molecules, such as repulsive and attractive forces between chemical groups, the connectivity of the segments to form the chains and the specific interactions (association), is also solved using the Monte Carlo molecular simulation technique. Comparisons between theoretical predictions and simulation results for selected mixtures are made in order to assess the adequacy of the theory in predicting excess properties. Agreement between simulation and soft-SAFT predictions indicates that the theory is able to provide a good description of the major excess properties. The theory is used also to study the effect of the molecular parameters on the excess properties of self-associating binary mixtures, with particular emphasis on the effect of association (including the bonding energy and number of associating sites) and chain length. The thermodynamic behaviour of these systems is governed by a delicate interplay between two important effects: the bond breaking of the structure formed by the associating molecules and the interstitial accommodation of the non-associating chains within the branched multimeric structure of the associating fluid. The theory is able to explain qualitatively the most salient features of the excess properties in real systems, including positive, negative and sigmoidal shape behaviour. After an in depth analysis of the effect of the association and chain length, an application of soft-SAFT that

  4. Bench experiments comparing simulated inspiratory effort when breathing helium-oxygen mixtures to that during positive pressure support with air.

    PubMed

    Martin, Andrew R; Katz, Ira M; Jenöfi, Katharina; Caillibotte, Georges; Brochard, Laurent; Texereau, Joëlle

    2012-10-03

    Inhalation of helium-oxygen (He/O2) mixtures has been explored as a means to lower the work of breathing of patients with obstructive lung disease. Non-invasive ventilation (NIV) with positive pressure support is also used for this purpose. The bench experiments presented herein were conducted in order to compare simulated patient inspiratory effort breathing He/O2 with that breathing medical air, with or without pressure support, across a range of adult, obstructive disease patterns. Patient breathing was simulated using a dual-chamber mechanical test lung, with the breathing compartment connected to an ICU ventilator operated in NIV mode with medical air or He/O2 (78/22 or 65/35%). Parabolic or linear resistances were inserted at the inlet to the breathing chamber. Breathing chamber compliance was also varied. The inspiratory effort was assessed for the different gas mixtures, for three breathing patterns, with zero pressure support (simulating unassisted spontaneous breathing), and with varying levels of pressure support. Inspiratory effort increased with increasing resistance and decreasing compliance. At a fixed resistance and compliance, inspiratory effort increased with increasing minute ventilation, and decreased with increasing pressure support. For parabolic resistors, inspiratory effort was lower for He/O2 mixtures than for air, whereas little difference was measured for nominally linear resistance. Relatively small differences in inspiratory effort were measured between the two He/O2 mixtures. Used in combination, reductions in inspiratory effort provided by He/O2 and pressure support were additive. The reduction in inspiratory effort afforded by breathing He/O2 is strongly dependent on the severity and type of airway obstruction. Varying helium concentration between 78% and 65% has small impact on inspiratory effort, while combining He/O2 with pressure support provides an additive reduction in inspiratory effort. In addition, breathing He/O2 alone may

  5. Depletion potentials in highly size-asymmetric binary hard-sphere mixtures: comparison of simulation results with theory.

    PubMed

    Ashton, Douglas J; Wilding, Nigel B; Roth, Roland; Evans, Robert

    2011-12-01

    We report a detailed study, using state-of-the-art simulation and theoretical methods, of the effective (depletion) potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size disparity being measured by the ratio of diameters q ≡ σ(s)/σ(b). Small particles are treated grand canonically, their influence being parameterized in terms of their packing fraction in the reservoir η(s)(r). Two Monte Carlo simulation schemes--the geometrical cluster algorithm, and staged particle insertion--are deployed to obtain accurate depletion potentials for a number of combinations of q ≤ 0.1 and η(s)(r). After applying corrections for simulation finite-size effects, the depletion potentials are compared with the prediction of new density functional theory (DFT) calculations based on the insertion trick using the Rosenfeld functional and several subsequent modifications. While agreement between the DFT and simulation is generally good, significant discrepancies are evident at the largest reservoir packing fraction accessible to our simulation methods, namely, η(s)(r) = 0.35. These discrepancies are, however, small compared to those between simulation and the much poorer predictions of the Derjaguin approximation at this η(s)(r). The recently proposed morphometric approximation performs better than Derjaguin but is somewhat poorer than DFT for the size ratios and small-sphere packing fractions that we consider. The effective potentials from simulation, DFT, and the morphometric approximation were used to compute the second virial coefficient B(2) as a function of η(s)(r). Comparison of the results enables an assessment of the extent to which DFT can be expected to correctly predict the propensity toward fluid-fluid phase separation in additive binary hard-sphere mixtures with q ≤ 0.1. In all, the new simulation results provide a fully quantitative benchmark for assessing the relative accuracy of theoretical approaches for

  6. Improving statistical distinctness in assessing trophic levels: the development of simulated normal distributions.

    PubMed

    Primpas, Ioannis; Karydis, Michael

    2010-10-01

    The statistical distinctness in assessing differences of the trophic status between sampling sites was investigated in the present study. Nutrient (phosphate, nitrate, nitrite, ammonia) and phytoplankton (chlorophyll, cell number) variables from nine sampling stations were used for the validation of the statistical procedures. Raw data, transformed data, and simulated data derived on normalized nutrient-phytoplankton frequency distribution were tested. The Kruskal-Wallis (KW) nonparametric statistical procedure was also applied on the raw data as well as the analysis of variance on transformed and simulated data. In all cases, pairwise comparisons for each parameter between stations were performed. The results showed that maximum distinctness between sampling sites for all the six variables was attained using the simulated data. The KW method showed the poorest discrimination between stations. The methodology of producing and using simulated data is described step by step, and the advantages in cases of unequal sampling design or small sample size are discussed.

  7. A Numerical Simulation of a Normal Sonic Jet into a Hypersonic Cross-Flow

    NASA Technical Reports Server (NTRS)

    Jeffries, Damon K.; Krishnamurthy, Ramesh; Chandra, Suresh

    1997-01-01

    This study involves numerical modeling of a normal sonic jet injection into a hypersonic cross-flow. The numerical code used for simulation is GASP (General Aerodynamic Simulation Program.) First the numerical predictions are compared with well established solutions for compressible laminar flow. Then comparisons are made with non-injection test case measurements of surface pressure distributions. Good agreement with the measurements is observed. Currently comparisons are underway with the injection case. All the experimental data were generated at the Southampton University Light Piston Isentropic Compression Tube.

  8. Molecular simulation of homogeneous crystal nucleation of AB2 solid phase from a binary hard sphere mixture

    NASA Astrophysics Data System (ADS)

    Bommineni, Praveen Kumar; Punnathanam, Sudeep N.

    2017-08-01

    Co-crystal formation from fluid-mixtures is quite common in a large number of systems. The simplest systems that show co-crystal (also called substitutionally ordered solids) formation are binary hard sphere mixtures. In this work, we study the nucleation of AB2 type solid compounds using Monte Carlo molecular simulations in binary hard sphere mixtures with the size ratio of 0.55. The conditions chosen for the study lie in the region where nucleation of an AB2 type solid competes with that of a pure A solid with a face-centered-cubic structure. The fluid phase composition is kept equal to that of the AB2 type solid. The nucleation free-energy barriers are computed using the seeding technique of Sanz et al. [J. Am. Chem. Soc. 135, 15008 (2013)]. Our simulation results show that the nucleation of the AB2 type solid is favored even under conditions where the pure A solid is more stable. This is primarily due to the similarity in the composition of the fluid phase and the AB2 type solid which in turn leads to much lower interfacial tension between the crystal nucleus and the fluid phase. This system is an example of how the fluid phase composition affects the structure of the nucleating solid phase during crystallization and has relevance to crystal polymorphism during crystallization processes.

  9. Kirkwood-Buff analysis of liquid mixtures in AdResS: Towards an open boundary simulation scheme

    NASA Astrophysics Data System (ADS)

    Mukherji, Debashish; van der Vegt, Nico; Kremer, Kurt; Delle Site, Luigi

    2012-02-01

    Many biophysical processes in water are determined by interactions of cosolvents with the hydration shells of dissolved (bio)molecules. Computational approaches to study these systems are mostly limited to the closed boundary simulations. While closed boundaries are perfectly suitable in many cases, problems arise when concentration fluctuations are large, or intimately linked to the physical phenomenon. For example, in non-ideal mixtures of water/cosolvent and a biomolecule, the excess of water/cosolvent, close to a protein surface, leads to water/cosolvent depletion elsewhere. This complicates a comparison with experiments that are conducted under osmotic conditions. Therefore, we use Adaptive Resolution Simulation (AdResS) scheme, which describes a small sub-volume of a much larger system in atomistic detail, maintaining thermodynamic equilibrium with a surrounding coarse grained reservoir. We show that the Kirkwood-Buff integrals (KBI), which directly connect thermodynamic properties to the molecular distributions, can be efficiently calculated within the small open boundary all atom region and the coarse-grained reservoir maintains the correct particle fluctuations. Results will be presented for the methanol/water mixture and solvation of amino acids in urea/water mixture.

  10. 3D PIC-MCC simulations of discharge inception around a sharp anode in nitrogen/oxygen mixtures

    NASA Astrophysics Data System (ADS)

    Teunissen, Jannis; Ebert, Ute

    2016-08-01

    We investigate how photoionization, electron avalanches and space charge affect the inception of nanosecond pulsed discharges. Simulations are performed with a 3D PIC-MCC (particle-in-cell, Monte Carlo collision) model with adaptive mesh refinement for the field solver. This model, whose source code is available online, is described in the first part of the paper. Then we present simulation results in a needle-to-plane geometry, using different nitrogen/oxygen mixtures at atmospheric pressure. In these mixtures non-local photoionization is important for the discharge growth. The typical length scale for this process depends on the oxygen concentration. With 0.2% oxygen the discharges grow quite irregularly, due to the limited supply of free electrons around them. With 2% or more oxygen the development is much smoother. An almost spherical ionized region can form around the electrode tip, which increases in size with the electrode voltage. Eventually this inception cloud destabilizes into streamer channels. In our simulations, discharge velocities are almost independent of the oxygen concentration. We discuss the physical mechanisms behind these phenomena and compare our simulations with experimental observations.

  11. Confidence in performing normal vaginal delivery in the obstetrics clerkship: a randomized trial of two simulators.

    PubMed

    Sabourin, Jeanelle N; Van Thournout, Rhonda; Jain, Venu; Demianczuk, Nestor; Flood, Cathy

    2014-07-01

    To compare clerkship medical students' confidence in performing a simulated normal vaginal delivery (NVD) after participating in a simulation training session using two different models. Medical students were randomized to participate in a simulated NVD session using either an obstetrics mannequin or a birthing pelvis model. Questionnaires were used to assess confidence and evaluate the simulation before and immediately after the session and on the last day of the obstetrics clerkship rotation. One hundred ten students were randomized. At the start of the clerkship, both groups had similar obstetrics exposure and confidence levels. Only 15 students (13.9%) agreed they were ready to attempt a NVD with minimal supervision or independently. This increased significantly to 43 students (39.4%) immediately after the session. At the end of the clerkship, 79 of 81 responding students (97.5%) were confident that they could attempt a NVD with minimal supervision or independently. There were no significant differences noted between simulator groups at any point. The sessions were rated as equally useful and realistic, and this remained unchanged at the end of the clerkship. Simulated NVD training using either an obstetrics mannequin or a birthing pelvis model provides clerkship students with a positive experience and increases confidence immediately. It should be implemented early in the rotation, as it appears the clerkship experience also plays a large role in terms of students' confidence. Despite this, students maintain this type of learning is useful. Effective simulation training can easily be incorporated into clerkship training.

  12. Evaporation Dynamics of a Seven-Component Mixture Containing Nerve Agent Simulants

    DTIC Science & Technology

    2014-02-01

    mixture owing to loss of more volatile components, that is, di-( n - propyl ) ether (PE) and dimethyl hydrogen phosphonate (DMHP). Experimentation...The three volatile components investigated were di-( n - propyl ) ether (PE), dimethyl hydrogen phosphonate (DMHP), and dimethyl methylphosphonate (DMMP...acid anhydride trimer MPMA methyl methylphosphoric acid MS mass spectrometry MSD mass spectrometer detector PE di-( n - propyl ) ether Pyro bis

  13. Monte Carlo simulation of NIR diffuse reflectance in the normal and diseased human breast tissues.

    PubMed

    Prince, Shanthi; Malarvizhi, S

    2007-01-01

    The spectral reflectance measurements in tissue reveal physiological meaning. Normally, functional changes like, increase in total hemoglobin concentration, decrease in oxygen saturation, etc., are observed when there is an abnormality creeping in the normal tissue. These functional changes can act together to reveal disease by non-invasive near-infrared (NIR) spectroscopy, as it influence its optical properties. In the present study, a simple two dimensional, four layer model of breast is proposed. The four layers are (i) skin (ii) adipose layer (iii) glandular tissue and (iv) muscle. Each layer is modeled with appropriate biological chromophores like hemoglobin, water, lipid and melanin. From the literature, the concentrations and molar extinction coefficients of the chromophores in various layers of the model are obtained. These values are used to calculate the wavelength dependent absorption characteristics of a particular layer. Monte Carlo simulation of diffuse reflectance (percentage of back reflected photons after multiple scattering with the broad variety of angles) are simulated for the modeled breast tissue with and without diseased condition. Near-infrared wavelengths are chosen, as the depth of penetration in tissue is more compared to UV and visible region. Simulations are carried out on the modeled breast tissue for different races (skin colors) at different NIR wavelengths. Results show significant changes in diffuse reflectance and relative absorbance for normal and diseased breast tissues for differently pigmented model. This model can be used to study the photo dynamical therapy, drug delivery and prognosis of cancer.

  14. Log-normal Star Formation Histories in Simulated and Observed Galaxies

    NASA Astrophysics Data System (ADS)

    Diemer, Benedikt; Sparre, Martin; Abramson, Louis E.; Torrey, Paul

    2017-04-01

    Gladders et al. have recently suggested that the star formation histories (SFHs) of individual galaxies are characterized by a log-normal function in time, implying a slow decline rather than rapid quenching. We test their conjecture on theoretical SFHs from the cosmological simulation Illustris and on observationally inferred SFHs. While the log-normal form necessarily ignores short-lived features such as starbursts, it fits the overall shape of the majority of SFHs very well. In particular, 85% of the cumulative SFHs are fitted to within a maximum error of 5% of the total stellar mass formed, and 99% to within 10%. The log-normal performs systematically better than the commonly used delayed-τ model, and is superseded only by functions with more than three free parameters. Poor fits are mostly found in galaxies that were rapidly quenched after becoming satellites. We explore the log-normal parameter space of normalization, peak time, and full width at half maximum, and find that the simulated and observed samples occupy similar regions, though Illustris predicts wider, later-forming SFHs on average. The ensemble of log-normal fits correctly reproduces complex metrics such as the evolution of Illustris galaxies across the star formation main sequence, but overpredicts their quenching timescales. SFHs in Illustris are a diverse population not determined by any one physical property of galaxies, but follow a tight relation, where {width} \\propto {({peak}{time})}3/2. We show that such a relation can be explained qualitatively (though not quantitatively) by a close connection between the growth of dark matter halos and their galaxies.

  15. 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.

  16. An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene.

    PubMed

    Xue, Lianjie; Tamas, George; Matthews, Richard P; Stone, Anthony J; Hunt, Patricia A; Quitevis, Edward L; Lynden-Bell, Ruth M

    2015-04-21

    The principal difference between 1-benzyl-3-methyl-imidazolium triflimide [BzC1im][NTf2] and an equimolar mixture of benzene and dimethylimidazolium triflimide [C1C1im][NTf2] is that in the former the benzene moieties are tied to the imidazolium ring, while in the latter they move independently. We use femtosecond optical heterodyne-detected Raman-induced Kerr effect spectroscopy (OHD-RIKES) and molecular simulations to explore some properties of these two systems. The Kerr spectra show small differences in the spectral densities; the simulations also show very similar environments for both the imidazolium rings and the phenyl or benzene parts of the molecules. The low frequency vibrational densities of states are also similar in the model systems. In order to perform the simulations we developed a model for the [BzC1im](+) cation and found that the barriers to rotation of the two parts of the molecule are low.

  17. Lennard-Jones mixtures in slit-like pores: a comparison of simulation and density-functional theory

    NASA Astrophysics Data System (ADS)

    Sokolowski, S.; Fischer, J.

    The adsorption of binary Lennard-Jones mixtures in narrow slit-like pores is studied theoretically and by simulation. The model parameters are chosen to correspond to Ar-Kr mixtures in a carbon pore. The theoretical approach is based upon application of the Meister-Kroll-Groot version of density-functional theory, while simulation studies are carried out by using a constant-temperature molecular-dynamics method. In order to determine the state of the bulk fluid in equilibrium with the simulated system, chemical potentials of both components are determined during simulation runs using the particle-insertion method. The investigations are performed at three reduced temperatures T* = 2, 1·5 and 1·0, taking the argon-argon potential depth as reference. At the lowest temperature we concentrated on the gas-liquid transition in the pore. It is found that the theory considered provides a good description of the fluid structure inside the pore and that it also reproduces the phase behaviour of the system observed during simulation runs reasonably well. The differences between theoretical results and pseudo-experimental data can be summarized as follows. For a pore width of 5 (in units of the molecular diameter of argon), the theory slightly overestimates the critical temperatures inside pores, predicting at T* = 1·5 capillary condensation for all bulk fluids having a mole fraction of argon less than 0·09, whereas the computer simulations performed at that temperature yield smooth adsorption isotherms for all bulk-fluid compositions. At the lowest investigated temperature, the theory leads to slightly lower bulk-fluid densities for the occurrence of capillary condensation.

  18. Tables and charts of equilibrium normal shock and shock-tube solutions for helium-hydrogen mixtures with velocities to 70 km/sec

    NASA Technical Reports Server (NTRS)

    Miller, C. G., III; Wilder, S. E.

    1974-01-01

    Equilibrium thermodynamic and flow properties are presented in tabulated and graphical form for moving, standing, and reflected normal shock waves into helium-hydrogen mixtures representative of proposed outer planet atmospheres. The volumetric compositions of these mixtures are 0.35He-0.65H2, 0.20He-0.80H2, and 0.05He-0.95H2. Properties include pressure, temperature, density, enthalpy, speed of sound, entropy, molecular-weight ratio, isentropic exponent, velocity, and species mole fractions. Incident (moving) shock velocities are varied from 4 to 70 km/sec for a range of initial pressure of 5 N/sq m to 100 kN/sq m. The present results are applicable to shock-tube flows and to free-flight conditions for a blunt body at high velocities. A working chart illustrating idealized shock-tube performance with a 0.20He-0.80H2 test gas and heated helium driver gas is also presented.

  19. Quantitative structure-retardation factor relationship of protein amino acids in different solvent mixtures for normal-phase thin-layer chromatography.

    PubMed

    Yousefinejad, Saeed; Honarasa, Fatemeh; Saeed, Negar

    2015-05-01

    A quantitative predictive/descriptive model was proposed for the retardation factors of protein amino acids in normal-phase thin-layer chromatography. The experimental retardation factors of 126 chromatographic mixtures (21 protein amino acids in different mobile phases) were used as the independent variable. The matrix of dependent variables of the model was built using structural descriptors of amino acids and empirical parameters of solvents of the applied mobile phases. After variable selection, a five-parametr model was proposed for the retardation factor of amino acids, which covered about 84 and 77% variance of data in training and cross-validation, respectively. The correlation coefficient of the external test set was 0.80, which shows the prediction potential of proposed model as well as its good applicability domain that was checked using a standardized residual-leverage plot. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Simulation for teaching normal delivery and shoulder dystocia to midwives in training.

    PubMed

    Reynolds, A; Ayres-de-Campos, D; Pereira-Cavaleiro, A; Ferreira-Bastos, L

    2010-11-01

    The cognitive impact of using simulation sessions in midwifery training has not been the subject of previous research. The aim of this study was to compare the effect on students' knowledge of a simulation session versus an image-based lecture, for teaching routine management of normal delivery and resolution of shoulder dystocia to midwives in training. Sixty students were enrolled three weeks after a "labour and delivery" class, and randomly assigned to two groups. Ten were subsequently excluded as they were not able to attend the whole session and/or did not complete the tests. In the simulation group (n=26), students were divided into pairs and attended a 30-minute hands-on session in the simulation centre. In the lecture group (n=24), students participated in a 30-minute image-based interactive lecture. A ten-question multiple-choice test was taken before (pre-test) and after (post-test) both sessions, to evaluate students' knowledge of labour and delivery and shoulder dystocia. Learner satisfaction was evaluated by adding a six question Likert scale questionnaire to the post-test. Independent t-test, paired samples t-test, and Mann-Whitney test were used for statistical analysis, setting significance at p<0.05. The simulation group showed a significantly higher mean post-test score (6.38 vs. 5.16; p=0.003) and a significantly greater inter-test score progression (p<0.0001). Overall learner satisfaction was also higher in this group (p=0.0001). A significantly higher short-term reinforcement of knowledge and greater learner satisfaction was obtained using simulation sessions compared to image-based lectures when teaching routine management of normal delivery and resolution of shoulder dystocia to midwives in training.

  1. Structural relaxation and diffusion in a model colloid-polymer mixture: dynamical density functional theory and simulation

    NASA Astrophysics Data System (ADS)

    Stopper, Daniel; Roth, Roland; Hansen-Goos, Hendrik

    2016-11-01

    Within the Asakura-Oosawa model, we study structural relaxation in mixtures of colloids and polymers subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove distribution function G(r,t) by means of dynamical density functional theory (DDFT) using an accurate free-energy functional based on Rosenfeld’s fundamental measure theory. In order to remove unphysical interactions within the self part, we extend the recently proposed quenched functional framework (Stopper et al 2015 J. Chem. Phys. 143 181105) toward mixtures. In addition, we obtain results for the long-time self diffusion coefficients of colloids and polymers from dynamic Monte Carlo simulations, which we incorporate into the DDFT. From the resulting DDFT equations we calculate G(r, t), which we find to agree very well with our simulations. In particular, we examine the influence of polymers which are slow relative to the colloids—a scenario for which both DDFT and simulation show a significant peak forming at r  =  0 in the colloid-colloid distribution function, akin to experimental findings involving gelation of colloidal suspensions. Moreover, we observe that, in the presence of slow polymers, the long-time self diffusivity of the colloids displays a maximum at an intermediate colloid packing fraction. This behavior is captured by a simple semi-empirical formula, which provides an excellent description of the data.

  2. Large eddy simulation and experimental study on vented gasoline-air mixture explosions in a semi-confined obstructed pipe.

    PubMed

    Li, Guoqing; Du, Yang; Wang, Shimao; Qi, Sheng; Zhang, Peili; Chen, Wenzhuo

    2017-10-05

    In this work, LES simulation coupled with a TFC sub-grid combustion model has been performed in a semi-confined pipe (L/D=10, V=10L) in the presence of four hollow-square obstacles (BR=49.8%) with circular hollow cross-section, in order to study the premixed gasoline-air mixture explosions. The comparisons between simulated results and experimental results have been conducted. It was found that the simulated results were in good agreement with experimental data in terms of flame structures, flame locations and overpressure time histories. Moreover, the interaction between flame propagation process and obstacles, overpressure dynamics were analyzed. In addition, the effects of initial gasoline vapor concentration (lean (ϕ=1.3%), stoichiometric (ϕ=1.7%) and rich (ϕ=2.1%)), and the number of obstacles (from 1 to 4) were also investigated by experiments. Some of the experimental results have been compared with the literature data. It is found that the explosion parameters of gasoline-air mixtures (e.g. the maximum overpressure peaks, average overpressure growth rates, etc.) are different from some other fuels such as hydrogen, methane and LPG, etc. Copyright © 2017. Published by Elsevier B.V.

  3. Nanostructural organization in carbon disulfide/ionic liquid mixtures: Molecular dynamics simulations and optical Kerr effect spectroscopy

    NASA Astrophysics Data System (ADS)

    Yang, Peng; Voth, Gregory A.; Xiao, Dong; Hines, Larry G.; Bartsch, Richard A.; Quitevis, Edward L.

    2011-07-01

    In this paper, the nanostructural organization and subpicosecond intermolecular dynamics in the mixtures of CS2 and the room temperature ionic liquid (IL) 1-pentyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ([C5mim][NTf2]) were studied as a function of concentration using molecular dynamics (MD) simulations and optical heterodyne-detected Raman-induced Kerr effect spectroscopy. At low CS2 concentrations (<10 mol.% CS2/IL), the MD simulations indicate that the CS2 molecules are localized in the nonpolar domains. In contrast, at higher concentrations (≥10 mol.% CS2/IL), the MD simulations show aggregation of the CS2 molecules. The optical Kerr effect (OKE) spectra of the mixtures are interpreted in terms of an additivity model with the components arising from the subpicosecond dynamics of CS2 and the IL. Comparison of the CS2-component with the OKE spectra of CS2 in alkane solvents is consistent with CS2 mainly being localized in the nonpolar domains, even at high CS2 concentrations, and the local CS2 concentration being higher than the bulk CS2 concentration.

  4. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

    DTIC Science & Technology

    2006-09-01

    Therefore, dynamic quantities of reaction mixtures such as the velocity autocorrelation functions and the diffusion coefficients can be accurately...using the virial expression [25]. A standard NVT molecular dynamics method was em- ployed with the equations of motion solved using the Verlet leapfrog...configurational energy, pressure, and species concen- trations) are compared to quantities calculated by the RxMC approach. Second , the dynamic quantities

  5. Detection of fallen trees in ALS point clouds using a Normalized Cut approach trained by simulation

    NASA Astrophysics Data System (ADS)

    Polewski, Przemyslaw; Yao, Wei; Heurich, Marco; Krzystek, Peter; Stilla, Uwe

    2015-07-01

    Downed dead wood is regarded as an important part of forest ecosystems from an ecological perspective, which drives the need for investigating its spatial distribution. Based on several studies, Airborne Laser Scanning (ALS) has proven to be a valuable remote sensing technique for obtaining such information. This paper describes a unified approach to the detection of fallen trees from ALS point clouds based on merging short segments into whole stems using the Normalized Cut algorithm. We introduce a new method of defining the segment similarity function for the clustering procedure, where the attribute weights are learned from labeled data. Based on a relationship between Normalized Cut's similarity function and a class of regression models, we show how to learn the similarity function by training a classifier. Furthermore, we propose using an appearance-based stopping criterion for the graph cut algorithm as an alternative to the standard Normalized Cut threshold approach. We set up a virtual fallen tree generation scheme to simulate complex forest scenarios with multiple overlapping fallen stems. This simulated data is then used as a basis to learn both the similarity function and the stopping criterion for Normalized Cut. We evaluate our approach on 5 plots from the strictly protected mixed mountain forest within the Bavarian Forest National Park using reference data obtained via a manual field inventory. The experimental results show that our method is able to detect up to 90% of fallen stems in plots having 30-40% overstory cover with a correctness exceeding 80%, even in quite complex forest scenes. Moreover, the performance for feature weights trained on simulated data is competitive with the case when the weights are calculated using a grid search on the test data, which indicates that the learned similarity function and stopping criterion can generalize well on new plots.

  6. Log-Normal Distribution of Cosmic Voids in Simulations and Mocks

    NASA Astrophysics Data System (ADS)

    Russell, E.; Pycke, J.-R.

    2017-01-01

    Following up on previous studies, we complete here a full analysis of the void size distributions of the Cosmic Void Catalog based on three different simulation and mock catalogs: dark matter (DM), haloes, and galaxies. Based on this analysis, we attempt to answer two questions: Is a three-parameter log-normal distribution a good candidate to satisfy the void size distributions obtained from different types of environments? Is there a direct relation between the shape parameters of the void size distribution and the environmental effects? In an attempt to answer these questions, we find here that all void size distributions of these data samples satisfy the three-parameter log-normal distribution whether the environment is dominated by DM, haloes, or galaxies. In addition, the shape parameters of the three-parameter log-normal void size distribution seem highly affected by environment, particularly existing substructures. Therefore, we show two quantitative relations given by linear equations between the skewness and the maximum tree depth, and between the variance of the void size distribution and the maximum tree depth, directly from the simulated data. In addition to this, we find that the percentage of voids with nonzero central density in the data sets has a critical importance. If the number of voids with nonzero central density reaches ≥3.84% in a simulation/mock sample, then a second population is observed in the void size distributions. This second population emerges as a second peak in the log-normal void size distribution at larger radius.

  7. Solvation of lithium chloride in water-hydroxylamine mixtures: A theoretical investigation by means of Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Suwannachot, Yuttana; Hannongbua, Supot; Rode, Bernd M.

    1995-05-01

    Monte Carlo simulations have been performed for LiCl containing mixtures of water and hydroxylamine. The structure of solvate species formed by the ions depending on the solvent composition has been analyzed through radial distribution functions and coordination number distributions and is discussed in relation to solvation energy contributions. A number of factors, including preferential ligand binding, spatial conditions, and H-bonding possibilities, determine the formation of solvated ion species, whose average composition is, in most cases, arising from a wide variety of coordinations.

  8. Binomial Gaussian mixture filter

    NASA Astrophysics Data System (ADS)

    Raitoharju, Matti; Ali-Löytty, Simo; Piché, Robert

    2015-12-01

    In this work, we present a novel method for approximating a normal distribution with a weighted sum of normal distributions. The approximation is used for splitting normally distributed components in a Gaussian mixture filter, such that components have smaller covariances and cause smaller linearization errors when nonlinear measurements are used for the state update. Our splitting method uses weights from the binomial distribution as component weights. The method preserves the mean and covariance of the original normal distribution, and in addition, the resulting probability density and cumulative distribution functions converge to the original normal distribution when the number of components is increased. Furthermore, an algorithm is presented to do the splitting such as to keep the linearization error below a given threshold with a minimum number of components. The accuracy of the estimate provided by the proposed method is evaluated in four simulated single-update cases and one time series tracking case. In these tests, it is found that the proposed method is more accurate than other Gaussian mixture filters found in the literature when the same number of components is used and that the proposed method is faster and more accurate than particle filters.

  9. Vertical vs Lateral Macrophase Separation in Thin Films of Block Copolymer Mixtures: Computer Simulations and GISAXS Experiments.

    PubMed

    Berezkin, Anatoly V; Jung, Florian; Posselt, Dorthe; Smilgies, Detlef M; Papadakis, Christine M

    2017-03-20

    Mixtures of two diblock copolymers of very different lengths may feature both macro- and microphase separation; however, not much is known about the mechanisms of separation in diblock copolymer thin films. In the present work, we study thin films of mixtures of two compositionally symmetric block copolymers, both in the one-phase and in the two-phase state, combining coarse-grained molecular simulations (dissipative particle dynamics, DPD) with scattering experiments (grazing-incidence small-angle X-ray scattering, GISAXS). We reveal that the film thickness and selective adsorption of different blocks to the substrate control the distribution of macrophases within the film as well as the orientation of the lamellae therein. In thick films, the mixtures separate in the vertical direction into three layers: Two layers being rich in short copolymers are formed near the film interfaces, whereas a layer being rich in long copolymers is located in the film core. The lamellar orientation in the layers rich in short copolymers is dictated by the surface selectivity, and this orientation only weakly affects the vertical orientation of lamellae in the film core. This provides the opportunity to control the domain orientation in the copolymer films by mixing block copolymers with low-molecular additives instead of relying on a more complicated chemical modification of the substrate. In thinner films, a lateral phase separation appears.

  10. Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.

    PubMed

    Zhang, Minhua; Chen, Lihang; Yang, Huaming; Sha, Xijiang; Ma, Jing

    2016-07-01

    Gibbs ensemble Monte Carlo simulation with configurational bias was employed to study the vapor-liquid equilibrium (VLE) for pure acetic acid and for a mixture of acetic acid and ethylene. An improved united-atom force field for acetic acid based on a Lennard-Jones functional form was proposed. The Lennard-Jones well depth and size parameters for the carboxyl oxygen and hydroxyl oxygen were determined by fitting the interaction energies of acetic acid dimers to the Lennard-Jones potential function. Four different acetic acid dimers and the proportions of them were considered when the force field was optimized. It was found that the new optimized force field provides a reasonable description of the vapor-liquid phase equilibrium for pure acetic acid and for the mixture of acetic acid and ethylene. Accurate values were obtained for the saturated liquid density of the pure compound (average deviation: 0.84 %) and for the critical points. The new optimized force field demonstrated greater accuracy and reliability in calculations of the solubility of the mixture of acetic acid and ethylene as compared with the results obtained with the original TraPPE-UA force field.

  11. Simulated behavior of krypton/argon mixtures confined between two graphite slabs: new terrain for familiar systems

    NASA Astrophysics Data System (ADS)

    Bader, K.; Roth, M. W.

    2003-07-01

    We present the results of ( N, ρ, T) molecular-dynamics simulations of krypton/argon mixtures confined between two graphite slabs with varying spacing. Structural, thermodynamic and bond-orientational quantities indicate a group of new phases and phase transitions for these already well-explored systems, and they also further delineate the close cooperation of vertical atomic motion and melting in adsorbed systems. For pure argon and systems with a high argon fraction we observe commensurate and rotated phases. Commensurate argon is stabilized over a wide temperature range for certain slab spacings, and high-temperature solid phases exist for all mixture fractions studied. For all systems explored two phenomena are observed: (1) the melting temperature Tm of the system may be controlled to a fairly precise degree within a certain range by only the slab spacing, and (2) competing effects of confinement and heightened room for in-plane atomic fluctuations due to enhanced vertical fluctuations causes Tm to reach a minimum value as the slab spacing is varied. The effects of varying the mixture fraction are also explored and, although emphasis is placed on melting, evidence of confinement-induced and composition-induced phase transitions is given and briefly discussed.

  12. Spinodal decomposition in thin films: Molecular-dynamics simulations of a binary Lennard-Jones fluid mixture

    NASA Astrophysics Data System (ADS)

    Das, Subir K.; Puri, Sanjay; Horbach, Jürgen; Binder, Kurt

    2006-03-01

    We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width D . The pore walls are assumed to be flat and structureless and attract one component of the mixture (A) with the same strength. The pairwise interactions between the particles are modeled by the Lennard-Jones potential, with symmetric parameters that lead to a miscibility gap in the bulk. In the thin-film geometry, an interesting interplay occurs between surface enrichment and phase separation. We study the evolution of a mixture with equal amounts of A and B, which is rendered unstable by a temperature quench. We find that A-rich surface enrichment layers form quickly during the early stages of the evolution, causing a depletion of A in the inner regions of the film. These surface-directed concentration profiles propagate from the walls towards the center of the film, resulting in a transient layered structure. This layered state breaks up into a columnar state, which is characterized by the lateral coarsening of cylindrical domains. The qualitative features of this process resemble results from previous studies of diffusive Ginzburg-Landau-type models [S. K. Das, S. Puri, J. Horbach, and K. Binder, Phys. Rev. E 72, 061603 (2005)], but quantitative aspects differ markedly. The relation to spinodal decomposition in a strictly two-dimensional geometry is also discussed.

  13. Numerical simulation of the processes in the normal incidence tube for high acoustic pressure levels

    NASA Astrophysics Data System (ADS)

    Fedotov, E. S.; Khramtsov, I. V.; Kustov, O. Yu.

    2016-10-01

    Numerical simulation of the acoustic processes in an impedance tube at high levels of acoustic pressure is a way to solve a problem of noise suppressing by liners. These studies used liner specimen that is one cylindrical Helmholtz resonator. The evaluation of the real and imaginary parts of the liner acoustic impedance and sound absorption coefficient was performed for sound pressure levels of 130, 140 and 150 dB. The numerical simulation used experimental data having been obtained on the impedance tube with normal incidence waves. At the first stage of the numerical simulation it was used the linearized Navier-Stokes equations, which describe well the imaginary part of the liner impedance whatever the sound pressure level. These equations were solved by finite element method in COMSOL Multiphysics program in axisymmetric formulation. At the second stage, the complete Navier-Stokes equations were solved by direct numerical simulation in ANSYS CFX in axisymmetric formulation. As the result, the acceptable agreement between numerical simulation and experiment was obtained.

  14. Simulating Visible/Infrared Imager Radiometer Suite Normalized Difference Vegetation Index Data Using Hyperion and MODIS

    NASA Technical Reports Server (NTRS)

    Ross, Kenton W.; Russell, Jeffrey; Ryan, Robert E.

    2006-01-01

    The success of MODIS (the Moderate Resolution Imaging Spectrometer) in creating unprecedented, timely, high-quality data for vegetation and other studies has created great anticipation for data from VIIRS (the Visible/Infrared Imager Radiometer Suite). VIIRS will be carried onboard the joint NASA/Department of Defense/National Oceanic and Atmospheric Administration NPP (NPOESS (National Polar-orbiting Operational Environmental Satellite System) Preparatory Project). Because the VIIRS instruments will have lower spatial resolution than the current MODIS instruments 400 m versus 250 m at nadir for the channels used to generate Normalized Difference Vegetation Index data, scientists need the answer to this question: how will the change in resolution affect vegetation studies? By using simulated VIIRS measurements, this question may be answered before the VIIRS instruments are deployed in space. Using simulated VIIRS products, the U.S. Department of Agriculture and other operational agencies can then modify their decision support systems appropriately in preparation for receipt of actual VIIRS data. VIIRS simulations and validations will be based on the ART (Application Research Toolbox), an integrated set of algorithms and models developed in MATLAB(Registerd TradeMark) that enables users to perform a suite of simulations and statistical trade studies on remote sensing systems. Specifically, the ART provides the capability to generate simulated multispectral image products, at various scales, from high spatial hyperspectral and/or multispectral image products. The ART uses acquired ( real ) or synthetic datasets, along with sensor specifications, to create simulated datasets. For existing multispectral sensor systems, the simulated data products are used for comparison, verification, and validation of the simulated system s actual products. VIIRS simulations will be performed using Hyperion and MODIS datasets. The hyperspectral and hyperspatial properties of Hyperion

  15. Simulating Visible/Infrared Imager Radiometer Suite Normalized Difference Vegetation Index Data Using Hyperion and MODIS

    NASA Astrophysics Data System (ADS)

    Ross, K. W.; Ryan, R. E.; Russell, J.

    2006-12-01

    The success of MODIS (the Moderate Resolution Imaging Spectrometer) in creating unprecedented, timely, high-quality data for vegetation and other studies has created great anticipation for data from VIIRS (the Visible/Infrared Imager Radiometer Suite). VIIRS will be carried onboard the joint NASA/Department of Defense/National Oceanic and Atmospheric Administration NPP (NPOESS (National Polar-orbiting Operational Environmental Satellite System) Preparatory Project). Because the VIIRS instruments will have lower spatial resolution than the current MODIS instruments--400 m versus 250 m--at nadir for the channels used to generate Normalized Difference Vegetation Index data, scientists need the answer to this question: how will the change in resolution affect vegetation studies? By using simulated VIIRS measurements, this question may be answered before the VIIRS instruments are deployed in space. Using simulated VIIRS products, the U.S. Department of Agriculture and other operational agencies can then modify their decision support systems appropriately in preparation for receipt of actual VIIRS data. VIIRS simulations and validations will be based on the ART (Application Research Toolbox), an integrated set of algorithms and models developed in MATLAB® that enables users to perform a suite of simulations and statistical trade studies on remote sensing systems. Specifically, the ART provides the capability to generate simulated multispectral image products, at various scales, from high spatial hyperspectral and/or multispectral image products. The ART uses acquired ("real") or synthetic datasets, along with sensor specifications, to create simulated datasets. For existing multispectral sensor systems, the simulated data products are used for comparison, verification, and validation of the simulated system's actual products. VIIRS simulations will be performed using Hyperion and MODIS datasets. The hyperspectral and hyperspatial properties of Hyperion data will be used

  16. Molecular dynamics simulation of the structure and dynamics of water-1-alkyl-3-methylimidazolium ionic liquid mixtures.

    PubMed

    Méndez-Morales, Trinidad; Carrete, Jesús; Cabeza, Oscar; Gallego, Luis J; Varela, Luis M

    2011-06-02

    We have performed extensive molecular dynamic simulations to analyze the influence of cation and anion natures, and of water concentration, on the structure and dynamics of water-1-alkyl-3-methylimidazolium ionic liquid mixtures. The dependence on water concentration of the radial distribution functions, coordination numbers, and hydrogen bonding degree between the different species has been systematically analyzed for different lengths of the cation alkyl chain (alkyl = ethyl, butyl, hexyl, and octyl) and several counterions. These include two halogens of different sizes and positions in Hoffmeister series, Cl(-) and Br(-), and the highly hydrophobic inorganic anion PF(6)(-) throughout its whole solubility regime. The formation of water clusters in the mixture has been verified, and the influences of both anion hydrophobicity and cation chain length on the structure and size of these clusters have been analyzed. The water cluster size is shown to be relatively independent of the cation chain length, but strongly dependent on the hydrophobicity of the anion, which also determines critically the network formation of water and therefore the miscibility of the ionic liquid. The greater influence of the anion relative to the cation one is seen to be reflected in all the analyzed physical properties. Finally, single-particle dynamics in IL-water mixtures is considered, obtaining the self-diffusion coefficients and the velocity autocorrelation functions of water molecules in the mixture, and analyzing the effect of cation, anion, and water concentration on the duration of the ballistic regime and on the time of transition to the diffusive regime. Complex non-Markovian behavior was detected at intermediate times within an interval progressively shorter as water concentration increases.

  17. Nitrogen conservation in simulated food waste aerobic composting process with different Mg and P salt mixtures.

    PubMed

    Li, Yu; Su, Bensheng; Liu, Jianlin; Du, Xianyuan; Huang, Guohe

    2011-07-01

    To assess the effects of three types of Mg and P salt mixtures (potassium phosphate [K3PO4]/magnesium sulfate [MgSO4], potassium dihydrogen phosphate [K2HPO4]/MgSO4, KH2PO4/MgSO4) on the conservation of N and the biodegradation of organic materials in an aerobic food waste composting process, batch experiments were undertaken in four reactors (each with an effective volume of 30 L). The synthetic food waste was composted of potatoes, rice, carrots, leaves, meat, soybeans, and seed soil, and the ratio of C and N was 17:1. Runs R1-R3 were conducted with the addition of K3PO4/ MgSO4, K2HPO4/MgSO4, and KH2PO4/MgSO4 mixtures, respectively; run R0 was a blank performed without the addition of Mg and P salts. After composting for 25 days, the degrees of degradation of the organic materials in runs R0-R3 were 53.87, 62.58, 59.14, and 49.13%, respectively. X-ray diffraction indicated that struvite crystals were formed in runs R1-R3 but not in run R0; the gaseous ammonia nitrogen (NH3-N) losses in runs R0-R3 were 21.2, 32.8, 12.6, and 3.5% of the initial total N, respectively. Of the tested Mg/P salt mixtures, the K2HPO4/ MgSO4 system provided the best combination of conservation of N and biodegradation of organic materials in this food waste composting process.

  18. Bench experiments comparing simulated inspiratory effort when breathing helium-oxygen mixtures to that during positive pressure support with air

    PubMed Central

    2012-01-01

    Background Inhalation of helium-oxygen (He/O2) mixtures has been explored as a means to lower the work of breathing of patients with obstructive lung disease. Non-invasive ventilation (NIV) with positive pressure support is also used for this purpose. The bench experiments presented herein were conducted in order to compare simulated patient inspiratory effort breathing He/O2 with that breathing medical air, with or without pressure support, across a range of adult, obstructive disease patterns. Methods Patient breathing was simulated using a dual-chamber mechanical test lung, with the breathing compartment connected to an ICU ventilator operated in NIV mode with medical air or He/O2 (78/22 or 65/35%). Parabolic or linear resistances were inserted at the inlet to the breathing chamber. Breathing chamber compliance was also varied. The inspiratory effort was assessed for the different gas mixtures, for three breathing patterns, with zero pressure support (simulating unassisted spontaneous breathing), and with varying levels of pressure support. Results Inspiratory effort increased with increasing resistance and decreasing compliance. At a fixed resistance and compliance, inspiratory effort increased with increasing minute ventilation, and decreased with increasing pressure support. For parabolic resistors, inspiratory effort was lower for He/O2 mixtures than for air, whereas little difference was measured for nominally linear resistance. Relatively small differences in inspiratory effort were measured between the two He/O2 mixtures. Used in combination, reductions in inspiratory effort provided by He/O2 and pressure support were additive. Conclusions The reduction in inspiratory effort afforded by breathing He/O2 is strongly dependent on the severity and type of airway obstruction. Varying helium concentration between 78% and 65% has small impact on inspiratory effort, while combining He/O2 with pressure support provides an additive reduction in inspiratory effort

  19. Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis.

    PubMed

    Gil, Victor A; Lecina, Daniel; Grebner, Christoph; Guallar, Victor

    2016-10-15

    Normal mode methods are becoming a popular alternative to sample the conformational landscape of proteins. In this study, we describe the implementation of an internal coordinate normal mode analysis method and its application in exploring protein flexibility by using the Monte Carlo method PELE. This new method alternates two different stages, a perturbation of the backbone through the application of torsional normal modes, and a resampling of the side chains. We have evaluated the new approach using two test systems, ubiquitin and c-Src kinase, and the differences to the original ANM method are assessed by comparing both results to reference molecular dynamics simulations. The results suggest that the sampled phase space in the internal coordinate approach is closer to the molecular dynamics phase space than the one coming from a Cartesian coordinate anisotropic network model. In addition, the new method shows a great speedup (∼5-7×), making it a good candidate for future normal mode implementations in Monte Carlo methods.

  20. Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals.

    PubMed

    Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M

    2015-09-15

    A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup.

  1. Impact of an equality constraint on the class-specific residual variances in regression mixtures: A Monte Carlo simulation study

    PubMed Central

    Kim, Minjung; Lamont, Andrea E.; Jaki, Thomas; Feaster, Daniel; Howe, George; Van Horn, M. Lee

    2015-01-01

    Regression mixture models are a novel approach for modeling heterogeneous effects of predictors on an outcome. In the model building process residual variances are often disregarded and simplifying assumptions made without thorough examination of the consequences. This simulation study investigated the impact of an equality constraint on the residual variances across latent classes. We examine the consequence of constraining the residual variances on class enumeration (finding the true number of latent classes) and parameter estimates under a number of different simulation conditions meant to reflect the type of heterogeneity likely to exist in applied analyses. Results showed that bias in class enumeration increased as the difference in residual variances between the classes increased. Also, an inappropriate equality constraint on the residual variances greatly impacted estimated class sizes and showed the potential to greatly impact parameter estimates in each class. Results suggest that it is important to make assumptions about residual variances with care and to carefully report what assumptions were made. PMID:26139512

  2. Structure and hydrogen bond dynamics of water-dimethyl sulfoxide mixtures by computer simulations. Interim report, April 1992-October 1993

    SciTech Connect

    Luzar, A.; Chandler, D.

    1993-10-01

    The authors have used two different force field models to study concentrated dimethyl sulfoxide (DMSO)-water solutions by molecular dynamics. The results of these simulations are shown to compare well with recent neutron diffraction experiments using H/D isotope substitution. Even for the highly concentrated 1DMSO : 2H2O solution, the water hydrogen-hydrogen radial distribution function, gHH(r), exhibits the characteristic tetrahedral ordering of water-water hydrogen bonds. Structural information is, further obtained from various partial atom-atom distribution functions, not accessible experimentally. The behavior of water radial distribution functions, goo(r) and goH(r) indicate that the nearest neighbor correlations among remaining water molecules in the mixture increase with increasing DMSO concentration. No preferential association of methyl groups on DMSO is detected. The pattern of hydrogen bonding and the distribution of hydrogen bond lifetimes in the simulated mixtures is further investigated. Molecular dynamics results show that DMSO typically forms two hydrogen bonds with water molecules. Hydrogen bonds between DMSO and water molecules are longer lived than water-water hydrogen bonds. The hydrogen bond lifetimes determined by reactive flux correlation function approach are about 5 ps and 3 ps for water-DMSO and water-water pairs, respectively, in 1DMSO: 2H20 Mixture. In contrast, for pure water, the hydrogen bond lifetime is about 1 ps. They discuss these times in light of experimentally determined rotational relaxation times. The relative values of the hydrogen bond lifetimes are consistent with a statistical (i.e., transition state theory) interpretation.

  3. Chronic toxicity and hazard assessment of an inorganic mixture simulating irrigation drainwater to razorback sucker and bonytail

    USGS Publications Warehouse

    Hamilton, Steven J.; Buhl, Kevin J.; Bullard, Fern A.; Little, Edward E.

    2000-01-01

    We conducted two 90 day chronic toxicity studies with two endangered fish, razorback sucker and bonytail. Swim-up larvae were exposed in a reconstituted water simulating the middle Green River. The toxicant mixture simulated the environmental ratio and concentrations of inorganics reported in a Department of the Interior study for the mouth of Ashley Creek on the Green River, and was composed of nine elements. The mixture was tested at 1X, 2X, 4X, 8X, and 16X where X was the measured environmental concentration (2 μg/L arsenic, 630 μg/L boron, 10 μg/L copper, 5 μg/L molybdenum, 51 μg/L selenate, 8 μg/L selenite, 33 μg/L uranium, 2 μg/L vanadium, and 20 μg/L zinc). Razorback sucker had reduced survival after 60 days exposure to the inorganic mixture at 8X, whereas growth was reduced after 30 and 60 days at 2X and after 90 days at 4X. Bonytail had reduced survival after 30 days exposure at 16X, whereas growth was reduced after 30, 60, and 90 days at 8X. Swimming performance of razorback sucker and bonytail were reduced after 60 and 90 days of exposure at 8X. Whole-body residues of copper, selenium, and zinc increased in a concentration-response manner and seemed to be regulated at 90 days of exposure at 4X and lower treatments for razorback sucker, and at 8X and lower for bonytail. Adverse effects occurred in fish with whole-body residues of copper, selenium, and zinc similar to those causing similar effects in other fish species. Comparison of adverse effect concentrations with measured environmental concentrations showed a high hazard to the two endangered fish. Irrigation activities may be a contributing factor to the decline of these endangered fishes in the middle Green River. 

  4. A Gaussian mixture model based adaptive classifier for fNIRS brain-computer interfaces and its testing via simulation

    NASA Astrophysics Data System (ADS)

    Li, Zheng; Jiang, Yi-han; Duan, Lian; Zhu, Chao-zhe

    2017-08-01

    Objective. Functional near infra-red spectroscopy (fNIRS) is a promising brain imaging technology for brain-computer interfaces (BCI). Future clinical uses of fNIRS will likely require operation over long time spans, during which neural activation patterns may change. However, current decoders for fNIRS signals are not designed to handle changing activation patterns. The objective of this study is to test via simulations a new adaptive decoder for fNIRS signals, the Gaussian mixture model adaptive classifier (GMMAC). Approach. GMMAC can simultaneously classify and track activation pattern changes without the need for ground-truth labels. This adaptive classifier uses computationally efficient variational Bayesian inference to label new data points and update mixture model parameters, using the previous model parameters as priors. We test GMMAC in simulations in which neural activation patterns change over time and compare to static decoders and unsupervised adaptive linear discriminant analysis classifiers. Main results. Our simulation experiments show GMMAC can accurately decode under time-varying activation patterns: shifts of activation region, expansions of activation region, and combined contractions and shifts of activation region. Furthermore, the experiments show the proposed method can track the changing shape of the activation region. Compared to prior work, GMMAC performed significantly better than the other unsupervised adaptive classifiers on a difficult activation pattern change simulation: 99% versus  <54% in two-choice classification accuracy. Significance. We believe GMMAC will be useful for clinical fNIRS-based brain-computer interfaces, including neurofeedback training systems, where operation over long time spans is required.

  5. Molecular dynamic simulation of Ar-Kr mixture across a rough walled nanochannel: Velocity and temperature profiles

    SciTech Connect

    Pooja, Ahluwalia, P. K.; Pathania, Y.

    2015-05-15

    This paper presents the results from a molecular dynamics simulation of mixture of argon and krypton in the Poiseuille flow across a rough walled nanochannel. The roughness effect on liquid nanoflows has recently drawn attention The computational software used for carrying out the molecular dynamics simulations is LAMMPS. The fluid flow takes place between two parallel plates and is bounded by horizontal rough walls in one direction and periodic boundary conditions are imposed in the other two directions. Each fluid atom interacts with other fluid atoms and wall atoms through Leenard-Jones (LJ) potential with a cut off distance of 5.0. To derive the flow a constant force is applied whose value is varied from 0.1 to 0.3 and velocity profiles and temperature profiles are noted for these values of forces. The velocity profile and temperature profiles are also looked at different channel widths of nanochannel and at different densities of mixture. The velocity profile and temperature profile of rough walled nanochannel are compared with that of smooth walled nanochannel and it is concluded that mean velocity increases with increase in channel width, force applied and decrease in density also with introduction of roughness in the walls of nanochannel mean velocity again increases and results also agree with the analytical solution of a Poiseuille flow.

  6. Trade-offs arising from mixture of color cueing and monocular, binoptic, and stereoscopic cueing information for simulated rotorcraft flight

    NASA Technical Reports Server (NTRS)

    Parrish, Russell V.; Williams, Steven P.

    1993-01-01

    To provide stereopsis, binocular helmet-mounted display (HMD) systems must trade some of the total field of view available from their two monocular fields to obtain a partial overlap region. The visual field then provides a mixture of cues, with monocular regions on both peripheries and a binoptic (the same image in both eyes) region or, if lateral disparity is introduced to produce two images, a stereoscopic region in the overlapped center. This paper reports on in-simulator assessment of the trade-offs arising from the mixture of color cueing and monocular, binoptic, and stereoscopic cueing information in peripheral monitoring displays as utilized in HMD systems. The accompanying effect of stereoscopic cueing in the tracking information in the central region of the display is also assessed. The pilot's task for the study was to fly at a prescribed height above an undulating pathway in the sky while monitoring a dynamic bar chart displayed in the periphery of their field of view. Control of the simulated rotorcraft was limited to the longitudinal and vertical degrees of freedom to ensure the lateral separation of the viewing conditions of the concurrent tasks.

  7. MD simulations of the formation of stable clusters in mixtures of alkaline salts and imidazolium-based ionic liquids.

    PubMed

    Méndez-Morales, Trinidad; Carrete, Jesús; Bouzón-Capelo, Silvia; Pérez-Rodríguez, Martín; Cabeza, Óscar; Gallego, Luis J; Varela, Luis M

    2013-03-21

    Structural and dynamical properties of room-temperature ionic liquids containing the cation 1-butyl-3-methylimidazolium ([BMIM](+)) and three different anions (hexafluorophosphate, [PF6](-), tetrafluoroborate, [BF4](-), and bis(trifluoromethylsulfonyl)imide, [NTf2](-)) doped with several molar fractions of lithium salts with a common anion at 298.15 K and 1 atm were investigated by means of molecular dynamics simulations. The effect of the size of the salt cation was also analyzed by comparing these results with those for mixtures of [BMIM][PF6] with NaPF6. Lithium/sodium solvation and ionic mobilities were analyzed via the study of radial distribution functions, coordination numbers, cage autocorrelation functions, mean-square displacements (including the analysis of both ballistic and diffusive regimes), self-diffusion coefficients of all the ionic species, velocity and current autocorrelation functions, and ionic conductivity in all the ionic liquid/salt systems. We found that lithium and sodium cations are strongly coordinated in two different positions with the anion present in the mixture. Moreover, [Li](+) and [Na](+) cations were found to form bonded-like, long-lived aggregates with the anions in their first solvation shell, which act as very stable kinetic entities within which a marked rattling motion of salt ions takes place. With very long MD simulation runs, this phenomenon is proved to be on the basis of the decrease of self-diffusion coefficients and ionic conductivities previously reported in experimental and computational results.

  8. CO2 capture from simulated fuel gas mixtures using semiclathrate hydrates formed by quaternary ammonium salts.

    PubMed

    Park, Sungwon; Lee, Seungmin; Lee, Youngjun; Seo, Yongwon

    2013-07-02

    In order to investigate the feasibility of semiclathrate hydrate-based precombustion CO2 capture, thermodynamic, kinetic, and spectroscopic studies were undertaken on the semiclathrate hydrates formed from a fuel gas mixture of H2 (60%) + CO2 (40%) in the presence of quaternary ammonium salts (QASs) such as tetra-n-butylammonium bromide (TBAB) and fluoride (TBAF). The inclusion of QASs demonstrated significantly stabilized hydrate dissociation conditions. This effect was greater for TBAF than TBAB. However, due to the presence of dodecahedral cages that are partially filled with water molecules, TBAF showed a relatively lower gas uptake than TBAB. From the stability condition measurements and compositional analyses, it was found that with only one step of semiclathrate hydrate formation with the fuel gas mixture from the IGCC plants, 95% CO2 can be enriched in the semiclathrate hydrate phase at room temperature. The enclathration of both CO2 and H2 in the cages of the QAS semiclathrate hydrates and the structural transition that results from the inclusion of QASs were confirmed through Raman and (1)H NMR measurements. The experimental results obtained in this study provide the physicochemical background required for understanding selective partitioning and distributions of guest gases in the QAS semiclathrate hydrates and for investigating the feasibility of a semiclathrate hydrate-based precombustion CO2 capture process.

  9. Transport coefficients of normal liquid helium-4 calculated by path integral centroid molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Imaoka, Haruna; Kinugawa, Kenichi

    2017-03-01

    Thermal conductivity, shear viscosity, and bulk viscosity of normal liquid 4He at 1.7-4.0 K are calculated using path integral centroid molecular dynamics (CMD) simulations. The calculated thermal conductivity and shear viscosity above lambda transition temperature are on the same order of magnitude as experimental values, while the agreement of shear viscosity is better. Above 2.3 K the CMD well reproduces the temperature dependences of isochoric shear viscosity and of the time integral of the energy current and off-diagonal stress tensor correlation functions. The calculated bulk viscosity, not known in experiments, is several times larger than shear viscosity.

  10. Inhibition of gap junctional intercellular communication in normal human breast epithelial cells after treatment with pesticides, PCBs, and PBBs, alone or in mixtures.

    PubMed Central

    Kang, K S; Wilson, M R; Hayashi, T; Chang, C C; Trosko, J E

    1996-01-01

    Chemical pollutants in the Great Lakes have found their way through the food chain into humans because of their environmental persistence and lipophilicity. Some epidemiological studies have claimed an association between metabolites of 2,2-bis(p-chlorophenyl)-1,1,1-trichloroethane (DDT), polychlorinated biphenyls (PCBs), and polybrominated biphenyls (PBBs) and breast cancer, but others have reported no such association. We examined various halogenated hydrocarbons for their capacity to inhibit gap junctional intercellular communication (GJIC) in normal human breast epithelial cells (HBEC) when given as single compounds or as mixtures. The scrape-loading/dye transfer and fluorescent redistribution after photobleaching techniques were used to measure GJIC; immunostaining and Western and Northern analyses were performed on connexin 43 (Cx43) gap junction protein and message to determine how halogenated hydrocarbons might affect GJIC. DDT, dieldrin, and toxaphene inhibited GJIC in a dose-responsive manner after 90 min treatments. Dieldrin suppressed GJIC within 30 min with no recovery after 24 hr. Inhibition of GJIC by DDT and toxaphene was partially restored after 12 hr and fully restored after 24 hr. Several PCB and PBB congeners inhibited GJIC in a dose-responsive and time-dependent manner, but GJIC was almost restored to control values 24 hr after exposure. The highest concentrations of the individual chemicals that did not inhibit GJIC was determined, and mixtures containing two of these chemicals were tested for their ability to inhibit GJIC. Significant inhibition of GJIC was observed when cells were treated with a mixture of DDT and 2,4,5-hexachlorobiphenyl (2,4,5-HCB), dieldrin and 2,4,5-HCB, or dieldrin and 2,4,5-hexabromobiphenyl (2,4,5-HBB). These results indicate that halogenated hydrocarbons, alone or in specific combinations, can alter GJIC at the post-translational level. These results are consistent with the hypothesis that DDT, dieldrin, toxaphene, 2

  11. Pulsatile flows and wall-shear stresses in models simulating normal and stenosed aortic arches

    NASA Astrophysics Data System (ADS)

    Huang, Rong Fung; Yang, Ten-Fang; Lan, Y.-K.

    2010-03-01

    Pulsatile aqueous glycerol solution flows in the models simulating normal and stenosed human aortic arches are measured by means of particle image velocimetry. Three transparent models were used: normal, 25% stenosed, and 50% stenosed aortic arches. The Womersley parameter, Dean number, and time-averaged Reynolds number are 17.31, 725, and 1,081, respectively. The Reynolds numbers based on the peak velocities of the normal, 25% stenosed, and 50% stenosed aortic arches are 2,484, 3,456, and 3,931, respectively. The study presents the temporal/spatial evolution processes of the flow pattern, velocity distribution, and wall-shear stress during the systolic and diastolic phases. It is found that the flow pattern evolving in the central plane of normal and stenosed aortic arches exhibits (1) a separation bubble around the inner arch, (2) a recirculation vortex around the outer arch wall upstream of the junction of the brachiocephalic artery, (3) an accelerated main stream around the outer arch wall near the junctions of the left carotid and the left subclavian arteries, and (4) the vortices around the entrances of the three main branches. The study identifies and discusses the reasons for the flow physics’ contribution to the formation of these features. The oscillating wall-shear stress distributions are closely related to the featured flow structures. On the outer wall of normal and slightly stenosed aortas, large wall-shear stresses appear in the regions upstream of the junction of the brachiocephalic artery as well as the corner near the junctions of the left carotid artery and the left subclavian artery. On the inner wall, the largest wall-shear stress appears in the region where the boundary layer separates.

  12. Formaldehyde solutions in simulated sweat increase human melanoma but not normal human keratinocyte cells proliferation.

    PubMed

    Rizzi, M; Cravello, B; Tonello, S; Renò, F

    2016-12-01

    Our skin is in close contact with clothes most of the time thus risking potentially noxious chemicals contact. One of the potentially harmful manufacturing by-products that can be released by textiles when sweating is formaldehyde, used as an anti-crease treatment. As it is known to be carcinogenic to humans and a potent skin sensitizer, the aim of this study was to investigate its effects on both normal human keratinocytes (HaCaT cells) and on a highly invasive malignant melanoma cell line (SK-MEL-28) in order to contribute to the definition of safety cut-off to be applied to the production processes. Formaldehyde concentrations below the commonly accepted limits (10-50μM) were obtained by diluting formaldehyde in simulated sweat (UNI EN ISO 105-E04). The effects on cell proliferation were evaluated by cell counting, while ERK pathway activation was evaluated by western blot. Low concentrations of formaldehyde (10μM) in both acidic and alkaline simulated sweat were able to increase malignant melanoma cell proliferation, while not affecting normal keratinocytes. Melanoma proliferation increase was greater in acidic (pH=5.5) than in alkaline (pH=8) conditions. Moreover, formaldehyde stimulation was able to induce ERK pathway activation. The data obtained suggest the need for an even increasing attention to the potentially harmful effects of textile manufacturing by-products. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: a proton conducting electrolytic component in fuel cells.

    PubMed

    Sunda, Anurag Prakash; Venkatnathan, Arun

    2011-11-30

    Triflic acid is a functional group of perflourosulfonated polymer electrolyte membranes where the sulfonate group is responsible for proton conduction. However, even at extremely low hydration, triflic acid exists as a triflate ion. In this work, we have developed a force-field for triflic acid and triflate ion by deriving force-field parameters using ab initio calculations and incorporated these parameters with the Optimized Potentials for Liquid Simulations - All Atom (OPLS-AA) force-field. We have employed classical molecular dynamics (MD) simulations with the developed force field to characterize structural and dynamical properties of triflic acid (270-450 K) and triflate ion/water mixtures (300 K). The radial distribution functions (RDFs) show the hydrophobic nature of CF(3) group and presence of strong hydrogen bonding in triflic acid and temperature has an insignificant effect. Results from our MD simulations show that the diffusion of triflic acid increases with temperature. The RDFs from triflate ion/water mixtures shows that increasing hydration causes water molecules to orient around the SO(3)(-) group of triflate ions, solvate the hydronium ions, and other water molecules. The diffusion of triflate ions, hydronium ion, and water molecules shows an increase with hydration. At λ = 1, the diffusion of triflate ion is 30 times lower than the diffusion of triflic acid due to the formation of stable triflate ion-hydronium ion complex. With increasing hydration, water molecules break the stability of triflate ion-hydronium ion complex leading to enhanced diffusion. The RDFs and diffusion coefficients of triflate ions, hydronium ions and water molecules resemble qualitatively the previous findings using per-fluorosulfonated membranes.

  14. The numerical methods for the development of the mixture region in the vapor explosion simulations

    SciTech Connect

    Yang, Y.; Ohashi, H.; Akiyama, M.

    1995-09-01

    An attempt to numerically simulate the process of the vapor explosion with a general multi-component and multi-dimension code is being challenged. Because of the rapid change of the flow field and extremely nonuniform distribution of the components in the system of the vapor explosion, the numerical divergence and diffusion are subject to occur easily. A dispersed component model and a multiregion scheme, by which these difficulties can be effectively overcome, were proposed. The simulations have been performed for the processes of the premixing and the fragmentation propagation in the vapor explosion.

  15. A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

    PubMed Central

    Wu, Xiongwu; Brooks, Bernard R.

    2015-01-01

    Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

  16. A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

    PubMed

    Wu, Xiongwu; Brooks, Bernard R

    2015-10-01

    Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

  17. Numerical simulation of normal nasal cavity airflow in Chinese adult: a computational flow dynamics model.

    PubMed

    Tan, Jie; Han, Demin; Wang, Jie; Liu, Ting; Wang, Tong; Zang, Hongrui; Li, Yunchuan; Wang, Xiangdong

    2012-03-01

    Our purpose is to simulate the airflow inside the healthy Chinese nose with normal nasal structure and function by computational fluid dynamics (CFD) method and to analyze the relationship between the airflow and physiological function. In this study, we used the software MIMICS 13.0 to construct 20 3-dimensional (3-D) models based on the computer tomography scans of Chinese adults' nose with normal nasal structure and function. Thereafter, numerical simulations were carried out using the software FLUENT 6.3. Then the characteristics of airflow inside the airway and sinuses were demonstrated qualitatively and quantitatively in steady state. We found that during the inhalation phase, the vortices and turbulences were located at anterior part and bottom of the nasal cavity. But there is no vortex in the whole nasal cavity during the expiratory phase. The distributions of pressure and wall shear stress are different in two phases. The maximum airflow velocity occurs around the plane of palatine velum during both inspiratory and expiratory phases. After the airflow passed the nasal valve, the peak velocity of inhaled airflow decreases and it increases again at the postnaris. Vice versa, the exhaled airflow decelerates after it passed the postnaris and it accelerates again at nasal valve. The data collected in this presentation validates the effectiveness of CFD simulation in the study of airflow in the nasal cavity. Nasal airflow is closely related to the structure and physiological functions of the nasal cavity. CFD may thus also be used to study nasal airflow changes resulting from abnormal nasal structure and nasal diseases.

  18. Visual Acuity of Simulated Thalamic Visual Prostheses in Normally Sighted Humans

    PubMed Central

    Jeffries, Ailsa; Pezaris, John S.

    2013-01-01

    Simulation in normally sighted individuals is a crucial tool to evaluate the performance of potential visual prosthesis designs prior to human implantation of a device. Here, we investigated the effects of electrode count on visual acuity, learning rate and response time in 16 normally sighted subjects using a simulated thalamic visual prosthesis, providing the first performance reports for thalamic designs. A new letter recognition paradigm using a multiple-optotype two-alternative forced choice task was adapted from the Snellen eye chart, and specifically devised to be readily communicated to both human and non-human primate subjects. Validation of the method against a standard Snellen acuity test in 21 human subjects showed no significant differences between the two tests. The novel task was then used to address three questions about simulations of the center-weighted phosphene patterns typical of thalamic designs: What are the expected Snellen acuities for devices with varying numbers of contacts, do subjects display rapid adaptation to the new visual modality, and can response time in the task provide clues to the mechanisms of perception in low-resolution artificial vision? Population performance (hit rate) was significantly above chance when viewing Snellen 20/200 optotypes (Log MAR 1.0) with 370 phosphenes in the central 10 degrees of vision, ranging to Snellen 20/800 (Log MAR 1.6) with 25 central phosphenes. Furthermore, subjects demonstrated learning within the 1–2 hours of task experience indicating the potential for an effective rehabilitation and possibly better visual performance after a longer period of training. Response time differences suggest that direct letter perception occurred when hit rate was above 75%, whereas a slower strategy like feature-based pattern matching was used in conditions of lower relative resolution. As pattern matching can substantially boost effective acuity, these results suggest post-implant therapy should specifically

  19. Simulations of a Normal Shock Train in a Constant Area Duct Using Wall-Modeled LES

    NASA Astrophysics Data System (ADS)

    Vane, Zachary; Bermejo-Moreno, Ivan; Lele, Sanjiva

    2013-11-01

    Large-Eddy Simulations (LES) of a turbulent boundary layer interacting with a normal shock train in a constant area duct (STCAD) are performed using an unstructured solver. Comparisons between wall-modeled LES (WMLES) and wall-resolved LES (WRLES) calculations of a spanwise-periodic flow at M = 1.61 and Re = 16,200 are used to evaluate an equilibrium wall-model's ability to replicate the wall-resolved results. The WMLES approach is then used for simulations at the flow conditions (M = 1.61, Re = 162,000) of the Carroll & Dutton STCAD experiments where traditional WRLES was inaccessible. Spanwise-periodic WMLES calculations were unable to duplicate the experimental wall pressure and Laser Doppler Velocimetry data obtained along the spanwise center plane of the duct. Investigations of the full, low aspect ratio duct geometry were then performed using WMLES. Comparisons with experimental data provide an assessment of the wall-model's ability to simulate realistic, high Reynolds number, non-equilibrium flows. However, the lack of information with respect to the sidewall boundary layers from the experiment led to a WMLES parameter study of the effects of boundary layer confinement on the shock train. Initial results suggest that the tunnel blockage due to the boundary layer displacement thickness determines many of the STCAD's characteristics. A possible improvement to the wall-model through the inclusion of previously omitted non-equilibrium terms is currently being pursued.

  20. Numerical simulation of coastal flooding after potential reactivation of an active normal fault in northern Taiwan

    NASA Astrophysics Data System (ADS)

    Chan, Yu-Chang; Kuo, Chih-Yu; Chang, Kuo-Jen; Chen, Rou-Fei; Hsieh, Yu-Chung

    2016-04-01

    Rapid coastal flooding from seawards may be resulted from storm surge, tsunamis, and sudden land subsidence due to fault activities. Many observations and numerical modeling of flooding have been made for cases resulted from storm surge and tsunami events; however, coastal flooding caused by a potential normal faulting event nearby coastal areas is rarely reported. In addition to the earthquake hazards from fault rupturing and ground shaking, the accompanied hazards of earthquake-induced flooding is also important to be investigated. The Jinshan area in northern Taiwan was reported to have been flooded by a tsunami event in the year of 1867 possibly resulted from the reactivation of the Shanchiao normal fault offshore. Historical records have shown that the Shanchiao Fault that extends from Shulin along the western edge of the Taipei Basin to the town of Jinshan may have also ruptured in the year of 1694. The rupturing event has created a depression on the western side of the Taipei Basin that was later filled by sea water called the Taipei Lake. The geological conditions in northern Taiwan provide an opportunity for numerically simulating the dynamic processes of sea water flooding nearby the coastal area immediately after an earthquake-induced normal faulting event. In this study, we focused on the potential active normal faulting that may occur and result in an expected catastrophic flooding in lowland area of Jinshan in northern Taiwan. We applied the continuum shallow water equation to evaluate the unknown inundation processes including location, extent, velocity and water depths after the flooding initiated and the final state of the flooding event. The modeling results were well compared with borehole observations of the extent of previous flooding events possibly due to tsunami events. In addition, the modeling results may provide a future basis for safety evaluation of the two nuclear power plants nearby the region.

  1. MA-SNP--A new genotype calling method for oligonucleotide SNP arrays modeling the batch effect with a normal mixture model.

    PubMed

    Wen, Yalu; Li, Ming; Fu, Wenjiang J

    2011-08-30

    Genome-wide association studies hold great promise in identifying disease-susceptibility variants and understanding the genetic etiology of complex diseases. Microarray technology enables the genotyping of millions of single nucleotide polymorphisms. Many factors in microarray studies, such as probe selection, sample quality, and experimental process and batch, have substantial effect on the genotype calling accuracy, which is crucial for downstream analyses. Failure to account for the variability of these sources may lead to inaccurate genotype calls and false positive and false negative findings. In this study, we develop a SNP-specific genotype calling algorithm based on the probe intensity composite representation (PICR) model, while using a normal mixture model to account for the variability of batch effect on the genotype calls. We demonstrate our method with SNP array data in a few studies, including the HapMap project, the coronary heart disease and the UK Blood Service Control studies by the Wellcome Trust Case-Control Consortium, and a methylation profiling study. Our single array based approach outperforms PICR and is comparable to the best multi-array genotype calling methods.

  2. Pulmonary function in normal and elastase-treated hamsters exposed to a complex mixture of olefin-ozone-sulfur dioxide reaction products

    SciTech Connect

    Raub, J.A.; Miller, F.J.; Graham, J.A.; Gardner, D.E.; O'Neil, J.J.

    1983-01-01

    An elastase-induced emphysema model was utilized to determine if hamsters with preexisting lung disease were more susceptible to lung damage from air-pollutant exposure. Male golden hamsters, divided into two treatment groups, were given a single intratracheal injection of either 6 units of porcine pancreatic elastase (EMP) or buffer (CNT). After a 4-week recovery period, equal numbers of each group were exposed 23 hr/day x 28 day to filtered air (AIR) or to the complex by-products from a dark-phase-reaction mixture of trans-2-butene, ozone, and sulfur dioxide (MIX). Lung-function measurements on the elastase-treated groups showed changes consistent with mild emphysema. There were no significant differences in lung volumes or lung compliance between the AIR- and MIX-exposed animals. However, the nitrogen washout slope decreased and the diffusing capacity for carbon monoxide increased in both the CNT and EMP hamsters exposed to the MIX. The change in diffusing capacity was greater in normal hamsters than in hamsters with emphysema, and it is hypothesized that animals with impaired lung function had a decreased ability to respond to a pulmonary insult from the mix.

  3. Solvation free energies of aqueous mixtures in a ``truly'' open boundary simulation

    NASA Astrophysics Data System (ADS)

    Mukherji, Debashish; Kremer, Kurt

    2013-03-01

    (Bio)macromolecular solvation in water cosolvent mixtures are dictated by the preferential interaction of cosolvents with the proteins. The numerical studies in the field are limited to the closed boundary schemes, which, however, suffers from severe system size effects. More specifically, when the conformational transitions are intimately linked to the large concentration fluctuations, the excess of cosolvents near a protein lead to depletion elsewhere in a small-sized closed boundary setup. This disturbs solvent equilibrium within the bulk solution. Therefore, by combining the adaptive resolution scheme (AdResS) with a metropolis particle exchange criterion, we propose a ``truly'' open boundary method that heals the particle depletion in a closed boundary setup. In AdResS, an all-atom region, containing protein, is coupled to a coarse-grained (CG) reservoir. Particle exchange is performed in the CG region, which otherwise would be impossible in an all-atom setup of dense fluids. We calculate solvation free energies within the all-atom region using Kirkwood-Buff theory. Our method produces well converged solvation energies that are impossible in a brute force all-atom MD of small system sizes. We will discuss two cases of triglycine in aqueous urea and PNIPAm in aqueous methanol.

  4. Decanting of Simulated Mark 42 Digestion Mixtures Using a Dip Tube

    SciTech Connect

    Crooks, W.J. III

    1999-07-16

    'Existing plant flowsheets are insufficient for complete dissolution of unirradiated Mark 42 targets. One option being considered by Nuclear Materials Stabilization and Storage (NMSS) is to dissolve the aluminum components of the Mark 42 targets, allow plutonium solids to settle, transfer some of the aluminum-laden liquid out of the dissolver tank, and recharge the dissolver tank with fresh solution to achieve dissolution of the plutonium solids. The core problem associated with this two-step dissolution procedure is that, after the initial digestion of Mark 42 material, one to two micron-sized PuO2 particles settle from the mixture. Those particles are of concern because they may generate additional nuclear criticality safety requirements, and because they may be transferred out of the dissolver tank and disrupt the efficacy of downstream processes, such as solvent extraction. NMSS asked the Chemical Technology Group (CTG) to evaluate a decanting process in the presence of settled micron-sized particles using a one-fifth-scale mock-up of a canyon tank.'

  5. Local structure and intermolecular dynamics of an equimolar benzene and 1,3-dimethylimidazolium bis[(trifluoromethane)sulfonyl]amide mixture: Molecular dynamics simulations and OKE spectroscopic measurements

    NASA Astrophysics Data System (ADS)

    Lynden-Bell, Ruth M.; Xue, Lianjie; Tamas, George; Quitevis, Edward L.

    2014-07-01

    The local structure and intermolecular dynamics of an equimolar mixture of benzene and 1,3-dimethylimidazolium bis[(trifluoromethane)sulfonyl]amide ([dmim][NTf2]) were studied using molecular dynamics (MD) simulations and femtosecond optical Kerr effect (OKE) spectroscopy. The OKE spectrum of the benzene/[dmim][NTf2] mixture at 295 K was analyzed by comparing it to an ideal mixture spectrum obtained by taking the volume-fraction weighted sum of the OKE spectra of the pure liquids. The experimental mixture spectrum is higher in frequency and broader than that of the ideal mixture spectrum. These spectral differences are rationalized in terms of the local structure around benzene molecules in the mixture and the intermolecular dynamics as reflected in the density of states from the MD simulations. Specifically, we attribute the deviation of the OKE spectrum of the mixture from ideal behavior to benzene molecules seeing a stiffer intermolecular potential due to their being trapped in cages comprised of ions in the first solvation shell.

  6. Experimental and simulation studies of iron oxides for geochemical fixation of CO2-SO2 gas mixtures

    USGS Publications Warehouse

    Garcia, Susana; Rosenbauer, Robert J.; Palandri, James; Maroto-Valer, M. Mercedes

    2011-01-01

    Iron-bearing minerals are reactive phases of the subsurface environment and could potentially trap CO2–SO2gas mixtures derived from fossil fuel combustion processes by their conversion to siderite (FeCO3) and dissolved sulfate. Changes in fluid and mineral compositions resulting from reactions, involving the co-injection of SO2 with CO2 were observed both theoretically and experimentally. Experiments were conducted with a natural hematite (α-Fe2O3) sample. A high pressure-high temperature apparatus was used to simulate conditions in geologic formations deeper than 800 m, where CO2 is in the supercritical state. Solid samples were allowed to react with a NaCl–NaOH brine and SO2-bearing CO2-dominated gas mixtures. The predicted equilibrium mineral assemblage at 100 °C and 250 bar became hematite, dawsonite (NaAl(OH)2CO3), siderite (FeCO3) and quartz (SiO2). Experimentally, siderite and dawsonite, derived from the presence of kaolinite (Al2Si2O5(OH)4) in the parent material, were present in residual solids at longer reaction time intervals, which agreed well with results from the modelling work.

  7. Molecular Dynamics Simulation of Na(+)-Cl(-) Ion-Pair in Water-Methanol Mixtures under Supercritical and Ambient Conditions.

    PubMed

    Keshri, Sonanki; Sarkar, Atanu; Tembe, B L

    2015-12-17

    Constrained molecular dynamics simulations have been performed to investigate the structure and thermodynamics of Na(+)-Cl(-) ion-pair association in water-methanol mixtures under supercritical and ambient conditions in dilute solutions. From the computed potentials of mean force (PMFs) we find that contact ion pairs (CIPs) are more stable than all other associated states of the ion pairs in both ambient and supercritical conditions. Stabilities of CIPs increase with increase in the mole fraction of methanol. In supercritical conditions, major changes in PMFs occur as we go from x(methanol) = 0.00 to x(methanol) = 0.50. The stable solvent shared ion pair (SShIP) which occurs in x(methanol) = 0.00 and 0.25, vanishes when x(methanol) is 0.50 or greater. The stabilities of these ion pairs increase with increasing temperature. Local structures around the ions are studied using the radial distribution functions, density profiles, angular distribution functions, running coordination numbers and excess coordination numbers. Preferential solvation analysis shows that both Na(+) and Cl(-) ions are preferentially solvated by water. From the calculation of enthalpies and entropies, we find that Na(+)-Cl(-) ion-pair association in water-methanol binary mixtures is endothermic and driven by entropy both in ambient as well as under supercritical conditions.

  8. Numerical Simulations of Thermocapillary Flow of a Binary Mixture with the Soret Effect in a Shallow Annular Pool

    NASA Astrophysics Data System (ADS)

    Yu, Jia-Jia; Zhang, Li; Li, You-Rong; Chen, Jie-Chao

    2016-04-01

    In order to understand the characteristics of thermocapillary flow of a toluene/ n-hexane mixture with the Soret effect in a shallow annular pool, a series of three-dimensional numerical simulations were carried out. The shallow annular pool was heated from the outer cylinder and cooled at the inner cylinder. The initial toluene concentration in the toluene/ n-hexane mixture varied from 0 to 0.4467. Results indicate that the flow undergoes two transitions from the axisymmetric steady flow to the hydrothermal waves, and then to chaos with the increase of the thermocapillary Reynolds number. The critical thermocapillary Reynolds number for the incipience of the oscillatory flow decreases with the increase of the initial solute concentration. When the thermocapillary flow transits to a three-dimensional oscillatory flow, a concentration fluctuation is observed on the free surface, which is similar to the hydrothermal waves. However, compared with that of the temperature, the dimensionless fluctuation amplitude of the concentration is relatively weak. Furthermore, the fundamental oscillation frequency increases linearly with the initial solute concentration, but the wave number of the hydrothermal waves is almost unchangeable.

  9. Surrogate fuel assembly multi-axis shaker tests to simulate normal conditions of rail and truck transport

    SciTech Connect

    McConnell, Paul E.; Koenig, Greg John; Uncapher, William Leonard; Grey, Carissa; Engelhardt, Charles; Saltzstein, Sylvia J.; Sorenson, Ken B.

    2016-05-01

    This report describes the third set of tests (the “DCLa shaker tests”) of an instrumented surrogate PWR fuel assembly. The purpose of this set of tests was to measure strains and accelerations on Zircaloy-4 fuel rods when the PWR assembly was subjected to rail and truck loadings simulating normal conditions of transport when affixed to a multi-axis shaker. This is the first set of tests of the assembly simulating rail normal conditions of transport.

  10. Discrimination of Biological and Chemical Threat Simulants in Residue Mixtures on Multiple Substrates

    DTIC Science & Technology

    2011-02-18

    McNesby KL, Miziolek AW (2003) Laser-induced breakdown spectroscopy of bacterial spores , molds , pollens, and protein: initial studies of discrimination...tested include Bacillus atrophaeus spores , Escherichia coli, MS-2 bacteriophage, α-hemolysin from Staphylococcus aureus, 2-chloroethyl ethyl sulfide...the presence of interferents has been explored. The simulant samples tested include Bacillus atrophaeus spores , Escherichia coli, MS-2 bacteriophage, α

  11. Fluid-fluid coexistence in an athermal colloid-polymer mixture: thermodynamic perturbation theory and continuum molecular-dynamics simulation

    NASA Astrophysics Data System (ADS)

    Jover, Julio; Galindo, Amparo; Jackson, George; Müller, Erich A.; Haslam, Andrew J.

    2015-09-01

    Using both theory and continuum simulation, we examine a system comprising a mixture of polymer chains formed from 100 hard-sphere (HS) segments and HS colloids with a diameter which is 20 times that of the polymer segments. According to Wertheim's first-order thermodynamic perturbation theory (TPT1) this athermal system is expected to phase separate into a colloid-rich and a polymer-rich phase. Using a previously developed continuous pseudo-HS potential [J. F. Jover, A. J. Haslam, A. Galindo, G. Jackson, and E. A. Muller, J. Chem. Phys. 137, 144505 (2012)], we simulate the system at a phase point indicated by the theory to be well within the two-phase binodal region. Molecular-dynamics simulations are performed from starting configurations corresponding to completely phase-separated and completely pre-mixed colloids and polymers. Clear evidence is seen of the stabilisation of two coexisting fluid phases in both cases. An analysis of the interfacial tension of the phase-separated regions is made; ultra-low tensions are observed in line with previous values determined with square-gradient theory and experiment for colloid-polymer systems. Further simulations are carried out to examine the nature of these coexisting phases, taking as input the densities and compositions calculated using TPT1 (and corresponding to the peaks in the probability distribution of the density profiles obtained in the simulations). The polymer chains are seen to be fully penetrable by other polymers. By contrast, from the point of view of the colloids, the polymers behave (on average) as almost-impenetrable spheres. It is demonstrated that, while the average interaction between the polymer molecules in the polymer-rich phase is (as expected) soft-repulsive in nature, the corresponding interaction in the colloid-rich phase is of an entirely different form, characterised by a region of effective intermolecular attraction.

  12. CFD convective flow simulation of the varying properties of CO2-H2O mixtures in geothermal systems.

    PubMed

    Yousefi, S; Atrens, A D; Sauret, E; Dahari, M; Hooman, K

    2015-01-01

    Numerical simulation of a geothermal reservoir, modelled as a bottom-heated square box, filled with water-CO2 mixture is presented in this work. Furthermore, results for two limiting cases of a reservoir filled with either pure water or CO2 are presented. Effects of different parameters including CO2 concentration as well as reservoir pressure and temperature on the overall performance of the system are investigated. It has been noted that, with a fixed reservoir pressure and temperature, any increase in CO2 concentration leads to better performance, that is, stronger convection and higher heat transfer rates. With a fixed CO2 concentration, however, the reservoir pressure and temperature can significantly affect the overall heat transfer and flow rate from the reservoir. Details of such variations are documented and discussed in the present paper.

  13. Removal of low concentrations of ammonium and humic acid from simulated groundwater by Vermiculite/Palygorskite mixture.

    PubMed

    Zhang, Xiuli; Lv, Guocheng; Liao, Libing; He, Maoqian; Li, Zhaohui; Wang, Mingshan

    2012-08-01

    Contaminants in water are classified into different types based on their physical and chemical properties. Thus, more than one type of sorbents may be needed for their removal. In this article, a combination of vermiculite with palygorskite was studied for their simultaneous removal of ammonium and humic acid from simulated groundwater. Batch results showed that the Langmuir model described ammonium adsorption well with an adsorption capacity of 22 mg/g while the humic acid adsorption data fitted to the linear adsorption better, suggesting different removal mechanisms of these two types of contaminants. Kinetic studies showed an instantaneous removal of ammonium and humic acid. A column packed with mixture of equal volumes of vermiculite and palygorskite could treat 100 pore volumes for ammonium removal at an initial concentration of 10 mg/L and 500 pore volumes for humic acid removal at an initial concentration of 20 mg/L before the effluent concentrations exceeded the standard.

  14. Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures

    NASA Astrophysics Data System (ADS)

    Docampo-Álvarez, B.; Gómez-González, V.; Montes-Campos, H.; Otero-Mato, J. M.; Méndez-Morales, T.; Cabeza, O.; Gallego, L. J.; Lynden-Bell, R. M.; Ivaništšev, V. B.; Fedorov, M. V.; Varela, L. M.

    2016-11-01

    This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means of molecular dynamics simulations, the adsorption of water molecules at the graphene surface is studied. A depletion of water molecules in the vicinity of the neutral and negatively charged graphene surfaces, and their adsorption at the positively charged surface are observed in line with the preferential hydration of the ionic liquid anions. The findings are appropriately described using a two-level statistical model. The confinement effect on the structure and dynamics of the mixtures is thoroughly analyzed using the density and the potential of mean force profiles, as well as by the vibrational densities of the states of water molecules near the graphene surface. The orientation of water molecules and the water-induced structural transitions in the layer closest to the graphene surface are also discussed.

  15. Numerical simulation of nanosecond pulsed DBD in lean methane-air mixture for typical conditions in internal engines

    NASA Astrophysics Data System (ADS)

    Takana, Hidemasa; Nishiyama, Hideya

    2014-06-01

    Detailed two-dimensional numerical simulations of a high energy loading nanosecond dc pulse DBD in a lean methane-air mixture were conducted for plasma-assisted combustion by integrating individual models of plasma chemistry, photoionization and energy loading. The DBD streamer propagation process with radical productions was clarified at 10 atm and 600 K as under the condition of actual internal engines at ignition. Energy is loaded to the streamer first by the formation of plasma channel and then ceased due to the self-shielding effect. Because of the inversed electric field in a discharge space during decrease in applied voltage, energy is loaded to the discharge again. It was found that higher energy is loaded to the DBD streamer for larger dielectric constant even at lower applied voltage, and higher number density of oxygen radical is produced at almost the same radical production efficiency.

  16. CFD Convective Flow Simulation of the Varying Properties of CO2-H2O Mixtures in Geothermal Systems

    PubMed Central

    Yousefi, S.; Atrens, A. D.; Sauret, E.; Dahari, M.; Hooman, K.

    2015-01-01

    Numerical simulation of a geothermal reservoir, modelled as a bottom-heated square box, filled with water-CO2 mixture is presented in this work. Furthermore, results for two limiting cases of a reservoir filled with either pure water or CO2 are presented. Effects of different parameters including CO2 concentration as well as reservoir pressure and temperature on the overall performance of the system are investigated. It has been noted that, with a fixed reservoir pressure and temperature, any increase in CO2 concentration leads to better performance, that is, stronger convection and higher heat transfer rates. With a fixed CO2 concentration, however, the reservoir pressure and temperature can significantly affect the overall heat transfer and flow rate from the reservoir. Details of such variations are documented and discussed in the present paper. PMID:25879074

  17. Simulation of phase equilibria and interfacial properties of binary mixtures on the liquid-vapour interface using lattice sums

    NASA Astrophysics Data System (ADS)

    López-Lemus, Jorge; Alejandre, José

    Molecular dynamics simulations of Lennard-Jones binary mixtures were performed to obtain phase equilibria and thermodynamic properties for the liquid-vapour interface. The dispersion interactions were handled using the lattice sum method where the full interaction is obtained and there is no requirement for any long range correction to the properties. The application of the method using the Lorentz-Berthelot combining rule for unlike interactions is discussed. The coexisting densities, adsorption of molecules at the interface and surface tension are the main results of this work. Coexisting properties were compared with Gibbs ensemble Monte Carlo results and with those of the grand canonical Monte Carlo method combined with the histogram reweighting technique, and good agreement was found. The lattice sum method results were compared with those of the spherically truncated and shifted potential to analyse the truncation effect. The adsorption of molecules at the interface and surface tension increase with interaction.

  18. Compressibility, thermal expansion coefficient and heat capacity of CH4 and CO2 hydrate mixtures using molecular dynamics simulations.

    PubMed

    Ning, F L; Glavatskiy, K; Ji, Z; Kjelstrup, S; H Vlugt, T J

    2015-01-28

    Understanding the thermal and mechanical properties of CH4 and CO2 hydrates is essential for the replacement of CH4 with CO2 in natural hydrate deposits as well as for CO2 sequestration and storage. In this work, we present isothermal compressibility, isobaric thermal expansion coefficient and specific heat capacity of fully occupied single-crystal sI-CH4 hydrates, CO2 hydrates and hydrates of their mixture using molecular dynamics simulations. Eight rigid/nonpolarisable water interaction models and three CH4 and CO2 interaction potentials were selected to examine the atomic interactions in the sI hydrate structure. The TIP4P/2005 water model combined with the DACNIS united-atom CH4 potential and TraPPE CO2 rigid potential were found to be suitable molecular interaction models. Using these molecular models, the results indicate that both the lattice parameters and the compressibility of the sI hydrates agree with those from experimental measurements. The calculated bulk modulus for any mixture ratio of CH4 and CO2 hydrates varies between 8.5 GPa and 10.4 GPa at 271.15 K between 10 and 100 MPa. The calculated thermal expansion and specific heat capacities of CH4 hydrates are also comparable with experimental values above approximately 260 K. The compressibility and expansion coefficient of guest gas mixture hydrates increase with an increasing ratio of CO2-to-CH4, while the bulk modulus and specific heat capacity exhibit the opposite trend. The presented results for the specific heat capacities of 2220-2699.0 J kg(-1) K(-1) for any mixture ratio of CH4 and CO2 hydrates are the first reported so far. These computational results provide a useful database for practical natural gas recovery from CH4 hydrates in deep oceans where CO2 is considered to replace CH4, as well as for phase equilibrium and mechanical stability of gas hydrate-bearing sediments. The computational schemes also provide an appropriate balance between computational accuracy and cost for predicting

  19. Understanding complex coacervation in serum albumin and pectin mixtures using a combination of the Boltzmann equation and Monte Carlo simulation.

    PubMed

    Li, Yunqi; Zhao, Qin; Huang, Qingrong

    2014-01-30

    A combination of turbidimetric titration, a sigmoidal Boltzmann equation approach and Monte Carlo simulation has been used to study the complex coacervation in serum albumin and pectin mixtures. The effects of the mass ratio of protein to polysaccharide on the critical pH values, the probability of complex coacervation and the electrostatic interaction from charge patches in serum albumin were investigated. Turbidimetric titration results showed an optimum pH for complex coacervation (pHm), which corresponded to the maximum turbidity in the protein/polysaccharide mixture. The pHm monotonically decreased as the ratio decreased, and could be fitted using the sigmoidal Boltzmann equation. It suggests that pHm could be a good ordering parameter to characterize the phase behavior associated with protein/polysaccharide complex coacervation. Qualitative understanding of pHm by taking into account the minimization of electrostatic interaction, as well as quantitative matching of pHm according to the concept of charge neutralization were both achieved. Our results suggest that the serum albumin/pectin complexes were ultimately neutralized by the partial charges originated from the titratable residues in protein and polysaccharide chains at pHm. The Monte Carlo simulation provided consistent phase boundaries for complex coacervation in the same system, and the intermolecular association strength was determined to be several kBT below the given ionic strength. The strongest binding site in the protein is convergent to the largest positive charge patch if pure electrostatic interaction was considered. Further inclusion of contribution from excluded volume resulted in the binding site distribution over five different positive charge patches at different protein/polysaccharide ratios and pH values. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Direct Numerical Simulation of a normal shock train with thermal nonequilibrium

    NASA Astrophysics Data System (ADS)

    Fiévet, Romain; Raman, Venkat

    2016-11-01

    The role of a normal shock train in a supersonic engine is to convert a sufficient amount of the incoming kinetic energy into internal energy by the entrance of the combustor, in order to guarantee flame ignition. It comprises a succession of compression and expansion waves attached to a turbulent boundary layer. When the molecular collisional process is not fast enough compared to convective and turbulent timescales, thermal nonequilibrium becomes important, which could alter the energy conversion process. By changing the local thermophysical properties and density, nonequilibrium can change the shock structures leading to changes in the energy conversion process. Here, direct numerical simulations are used to study the effect of such nonequilibrium on a Mach 2.0 rectangular isolator. A one-dimensional time-averaged analysis is used to quantify this effect on the pressure work and turbulent kinetic energy evolution. PhD Candidate.

  1. New approaches to the simulation of heat-capacity curves and phase diagrams of pseudobinary phospholipid mixtures.

    PubMed Central

    Johann, C; Garidel, P; Mennicke, L; Blume, A

    1996-01-01

    A simulation program using least-squares minimization was developed to calculate and fit heat capacity (cp) curves to experimental thermograms of dilute aqueous dispersions of phospholipid mixtures determined by high-sensitivity differential scanning calorimetry. We analyzed cp curves and phase diagrams of the pseudobinary aqueous lipid systems 1,2-dimyristoyl-sn-glycero-3-phosphatidylglycerol/ 1,2-dipalmitoyl-sn-glycero-3phosphatidylcholine (DMPG/DPPC) and 1,2-dimyristoyl-sn-glycero-3-phosphatidic acid/1, 2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DMPA/DPPC) at pH 7. The simulation of the cp curves is based on regular solution theory using two nonideality parameters rho g and rho l for symmetric nonideal mixing in the gel and the liquid-crystalline phases. The broadening of the cp curves owing to limited cooperativity is incorporated into the simulation by convolution of the cp curves calculated for infinite cooperativity with a broadening function derived from a simple two-state transition model with the cooperative unit size n = delta HVH/delta Hcal as an adjustable parameter. The nonideality parameters and the cooperative unit size turn out to be functions of composition. In a second step, phase diagrams were calculated and fitted to the experimental data by use of regular solution theory with four different model assumptions. The best fits were obtained with a four-parameter model based on nonsymmetric, nonideal mixing in both phases. The simulations of the phase diagrams show that the absolute values of the nonideality parameters can be changed in a certain range without large effects on the shape of the phase diagram as long as the difference of the nonideality parameters for rho g for the gel and rho l for the liquid-crystalline phase remains constant. The miscibility in DMPG/DPPC and DMPA/DPPC mixtures differs remarkably because, for DMPG/DPPC, delta rho = rho l -rho g is negative, whereas for DMPA/DPPC this difference is positive. For DMPA/DPPC, this

  2. Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties

    SciTech Connect

    Desgranges, Caroline; Delhommelle, Jerome

    2014-03-14

    Combining rules, such as the Lorentz-Berthelot rules, are routinely used to calculate the thermodynamic properties of mixtures using molecular simulations. Here we extend the expanded Wang-Landau simulation approach to determine the impact of the combining rules on the value of the partition function of binary systems, and, in turn, on the phase coexistence and thermodynamics of these mixtures. We study various types of mixtures, ranging from systems of rare gases to biologically and technologically relevant mixtures, such as water-urea and water-carbon dioxide. Comparing the simulation results to the experimental data on mixtures of rare gases allows us to rank the performance of combining rules. We find that the widely used Lorentz-Berthelot rules exhibit the largest deviations from the experimental data, both for the bulk and at coexistence, while the Kong and Waldman-Hagler provide much better alternatives. In particular, in the case of aqueous solutions of urea, we show that the use of the Lorentz-Berthelot rules has a strong impact on the Gibbs free energy of the solute, overshooting the value predicted by the Waldman-Hagler rules by 7%. This result emphasizes the importance of the combining rule for the determination of hydration free energies using molecular simulations.

  3. Analysis of Regolith Simulant Ejecta Distributions from Normal Incident Hypervelocity Impact

    NASA Technical Reports Server (NTRS)

    Edwards, David L.; Cooke, William; Suggs, Rob; Moser, Danielle E.

    2008-01-01

    The National Aeronautics and Space Administration (NASA) has established the Constellation Program. The Constellation Program has defined one of its many goals as long-term lunar habitation. Critical to the design of a lunar habitat is an understanding of the lunar surface environment; of specific importance is the primary meteoroid and subsequent ejecta environment. The document, NASA SP-8013 'Meteoroid Environment Model Near Earth to Lunar Surface', was developed for the Apollo program in 1969 and contains the latest definition of the lunar ejecta environment. There is concern that NASA SP-8013 may over-estimate the lunar ejecta environment. NASA's Meteoroid Environment Office (MEO) has initiated several tasks to improve the accuracy of our understanding of the lunar surface ejecta environment. This paper reports the results of experiments on projectile impact into powdered pumice and unconsolidated JSC-1A Lunar Mare Regolith simulant targets. Projectiles were accelerated to velocities between 2.45 and 5.18 km/s at normal incidence using the Ames Vertical Gun Range (AVGR). The ejected particles were detected by thin aluminum foil targets strategically placed around the impact site and angular ejecta distributions were determined. Assumptions were made to support the analysis which include; assuming ejecta spherical symmetry resulting from normal impact and all ejecta particles were of mean target particle size. This analysis produces a hemispherical flux density distribution of ejecta with sufficient velocity to penetrate the aluminum foil detectors.

  4. Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

    NASA Astrophysics Data System (ADS)

    Liu, Xin; Schnell, Sondre K.; Simon, Jean-Marc; Krüger, Peter; Bedeaux, Dick; Kjelstrup, Signe; Bardow, André; Vlugt, Thijs J. H.

    2013-07-01

    Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for [InlineEquation not available: see fulltext.] which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.

  5. Coarsening of Dendrites in Solid-Liquid Mixtures under Microgravity: Experiments and Phase Field Simulations

    NASA Astrophysics Data System (ADS)

    Cool, Thomas

    The morphological and topological evolution of dendritic structures during coarsening remains poorly understood. In particular, predicting the fissioning of secondary arms from the main dendrite stem and coalescence and retraction events remains controversial. We perform experiments on the International Space Station (ISS) since arms that fission from the stem do not sediment and thus can be detected. In addition, it is also possible to follow the morphological evolution of the structure in the absence of convection. 30% Pb-Sn samples were coarsened for different lengths of time from 10 min to 48 hrs. The morphology of the structure and the number of fissioned arms were determined using three-dimensional reconstructions. The evolution of the microstructure, the change in length scale, the number of independent bodies, the evolution of the anisotropy of the structure and the interfacial shape distributions as a function of time during coarsening were studied. Key findings are that 1) the inverse of surface area per unit volume SV -1 increases with time as t1/3 that is almost identical to a sample coarsened on earth; 2) independent bodies were found in all samples; 3) the number of independent bodies per unit volume multiplied by SV-3 is independent of coarsening time. Thus it is possible to predict the number of fragments during coarsening by a measurement of SV; 4) the genus scaled by SV{-3}$ is independent of coarsening time. A 3D reconstruction of a PbSn sample, 30% solid, that was coarsened aboard the ISS was used as an initial condition in a phase-field model to study pinching (fisioning), retraction and coalescence (fusioning) of secondary dendrite arms. The overall simulation box was 472x496x248 voxels; the phase field model was coded in OpenCL to run on a D700 FirePro GPU. In spite of the high speed of the simulations, evolving the PbSn structure from 10 min to 1.6 hrs still required 23 days. Two variants were run of the model that differ along the length of

  6. [Flow simulation of normal pulmonary artery branches based on multiple detectors computed tomography].

    PubMed

    Wang, Li-Hua; Zhang, Wen-Pu; Jiang, Wei-Xiang; Qian, Yu-E; Guo, You-Min

    2007-09-25

    To simulate the flow condition in the main pulmonary artery and the branches of left and right pulmonary arteries by combining the images from CT pulmonary angiography (CTPA) by multiple detectors computed tomography (MDCT) and the flow condition data from ultrasonic cardiography. The normal enhanced chest CTPA images with ECG-gating from 25 persons undergoing physical examination, 21 males and 4 females, aged 39, underwent thin-slice multiple plane reconstruction in diastolic and systolic periods respectively. These images were stored in the InSpace software. On the base of coordinates GAMBIT software was used to generate the nodes and meshes. FLUENT software was used to simulate the blood flow speed and pressure field distribution. The pressure levels of the main pulmonary artery and the branches of left and right pulmonary arteries were higher during the systolic period. The blood flow velocity was faster during the systolic period too. The right lower lobe artery endured the most significant pressure during both systolic and diastolic periods. However, there were not significant differences in pressure and blood flow velocity between the systolic and diastolic periods in the segmental arteries. The right lower lobe artery is the first part to be affected when the pulmonary pressure rises. It is feasible to study the changes of the flow condition in the branches of pulmonary artery through combining CTPA images and relevant softwares.

  7. Air kerma calculation in Monte Carlo simulations for deriving normalized glandular dose coefficients in mammography

    NASA Astrophysics Data System (ADS)

    Sarno, Antonio; Mettivier, Giovanni; Russo, Paolo

    2017-07-01

    The estimation of the mean glandular dose in mammography using Monte Carlo simulations requires the calculation of the incident air kerma evaluated on the breast surface. In such a calculation, caution should be applied in considering explicitly the presence of the top compression paddle, since Compton scattering in this slab may produce a large spread of the incidence angles of x-ray photons on the scoring surface. Then, the calculation of the incident air kerma should contain the ‘effective’ area of the scoring surface, which takes into account the angle of incidence of photons on such a surface. Using Geant4 Monte Carlo simulations with a code previously validated according to the Task Group 195 of the American Association of Physicists in Medicine, we show that for typical x-ray spectra and energy range adopted in mammography, the resulting discrepancy in the calculation of the incident air kerma may lead to an overestimation from a minimum of 10% up to 12% of normalized dose coefficients and, hence, of the corresponding mean glandular dose if this contribution is not considered.

  8. A normal stress subgrid-scale eddy viscosity model in large eddy simulation

    NASA Technical Reports Server (NTRS)

    Horiuti, K.; Mansour, N. N.; Kim, John J.

    1993-01-01

    The Smagorinsky subgrid-scale eddy viscosity model (SGS-EVM) is commonly used in large eddy simulations (LES) to represent the effects of the unresolved scales on the resolved scales. This model is known to be limited because its constant must be optimized in different flows, and it must be modified with a damping function to account for near-wall effects. The recent dynamic model is designed to overcome these limitations but is compositionally intensive as compared to the traditional SGS-EVM. In a recent study using direct numerical simulation data, Horiuti has shown that these drawbacks are due mainly to the use of an improper velocity scale in the SGS-EVM. He also proposed the use of the subgrid-scale normal stress as a new velocity scale that was inspired by a high-order anisotropic representation model. The testing of Horiuti, however, was conducted using DNS data from a low Reynolds number channel flow simulation. It was felt that further testing at higher Reynolds numbers and also using different flows (other than wall-bounded shear flows) were necessary steps needed to establish the validity of the new model. This is the primary motivation of the present study. The objective is to test the new model using DNS databases of high Reynolds number channel and fully developed turbulent mixing layer flows. The use of both channel (wall-bounded) and mixing layer flows is important for the development of accurate LES models because these two flows encompass many characteristic features of complex turbulent flows.

  9. MRI Measurements and Granular Dynamics Simulation of Segregation of Granular Mixture

    NASA Technical Reports Server (NTRS)

    Nakagawa, M.; Moss, Jamie L.; Altobelli, Stephen A.

    1999-01-01

    the deep core region, which is untouched by the flowing layer, also completely disappear. Usually, the dynamics angle of repose are uniquely defined for individual species to characterize particle properties, and the dynamic angle of repose thus defined provides little information for the dynamic angle of repose of the mixture since the concentration ratio and the internal packing structure do not remain the same during the segregation processes. Under microgravity environment, the dynamics angle of repose argument does not hold since there is simply no flowing layer to influence/determine the preferred directions of segregation. We have thus designed an experiment so that the effects of the dynamic angle of repose can be minimized by filling the cylinder almost completely full. Small particles still formed a radial core and also migrated to form axial bands. As ground based experiments we have designed and conducted both 2D and 3D segregation experiments. The 2D experiments are performed using a thin cylinder (the gap between two end caps is about 5 mm) filled with different combinations of particles. The 3D experiments are conducted with a long cylinder of its length and diameter of 27cm and 7cm, respectively. Results of 2D experiments indicate that different mechanisms govern particle motion in regions near and far from the axis of rotation. Results of 3D experiments indicate that a series of collapses of microstructures of particle packing (micro-collapses) may be responsible for the creation of voids for small particles to migrate through in the axial direction. We have successfully eliminated the dynamic angle of repose as a cause for segregation, however, by almost completely filling the cylinder with the particles, we have lost an opportunity to investigate a possibility of particle "mobility" being a cause for segregation which requires a flowing surface but not the difference in the angle of repose. This is currently being investigated.

  10. Binary mixtures of two anionic polysaccharides simulating the rheological properties of oxidised starch

    NASA Astrophysics Data System (ADS)

    Sikora, Marek; Dobosz, Anna; Adamczyk, Greta; Krystyjan, Magdalena; Kowalski, Stanisław; Tomasik, Piotra; Kutyła-Kupidura, Edyta M.

    2017-01-01

    Modifications of starches are carried out to improve their industrial usefulness. However, the consumers prefer natural products. For this reason, various methods of starch properties modification are applied to replace those requiring the use of chemical reagents. The aim of this study was to determine whether it is possible to use binary pastes, containing normal potato starch and xanthan gum, as substitutes of chemically modified starches (with oxidised starch E 1404 pastes as an example). Flow curves with hysteresis loops, apparent viscosity at constant shear rate of 50 s-1 and in-shear structural recovery test with pre-shearing were applied to study the rheological properties of the pastes. It was found that two anionic hydrocolloids, potato starch and xanthan gum, can form binary systems with thickening properties, provided that their proportions are adequately adjusted. Some of the binary pastes under investigation exhibited rheological properties resembling pastes of starch oxidised with hypochlorite (E 1404). The way of tailoring the binary pastes properties is presented.

  11. Modeling the adsorption of PAH mixture in silica nanopores by molecular dynamic simulation combined with machine learning.

    PubMed

    Sui, Hong; Li, Lin; Zhu, Xinzhe; Chen, Daoyi; Wu, Guozhong

    2016-02-01

    The persistence of polycyclic aromatic hydrocarbons (PAHs) in contaminated soils is largely controlled by their molecular fate in soil pores. The adsorption and diffusion of 16 PAHs mixture in silica nanopore with diameter of 2.0, 2.5, 3.0 and 3.5 nm, respectively, were characterized by adsorption energy, mean square displacement, free surface area and free volume fraction using molecular dynamic (MD) simulation. Results suggested that PAHs adsorption in silica nanopores was associated with diffusion process while competitive sorption was not the dominant mechanism in context of this study. The partial least squares (PLS) regression and machine learning (ML) methods (i.e. support vector regression, M5 decision tree and multilayer perceptrons) were used to correlate the adsorption energy with the pore diameter and PAH properties (number of carbon atoms, aromatic ring number, boiling point, molecular weight, octanol-water partition coefficient, octanol-organic carbon partition coefficient, solvent accessible area, solvent accessible volume and polarization). Results indicated that the PAH adsorption could not be predicted by linear regression as the R(2)Y and Q(2)Y coefficients of PLS analysis was 0.375 and 0.199, respectively. The nonlinearity was well recognized by ML with correlation coefficient up to 0.9. Overall, the combination of MD simulation and ML approaches can assist in interpreting the sequestration of organic contaminants in the soil nanopores.

  12. Impact of an equality constraint on the class-specific residual variances in regression mixtures: A Monte Carlo simulation study.

    PubMed

    Kim, Minjung; Lamont, Andrea E; Jaki, Thomas; Feaster, Daniel; Howe, George; Van Horn, M Lee

    2016-06-01

    Regression mixture models are a novel approach to modeling the heterogeneous effects of predictors on an outcome. In the model-building process, often residual variances are disregarded and simplifying assumptions are made without thorough examination of the consequences. In this simulation study, we investigated the impact of an equality constraint on the residual variances across latent classes. We examined the consequences of constraining the residual variances on class enumeration (finding the true number of latent classes) and on the parameter estimates, under a number of different simulation conditions meant to reflect the types of heterogeneity likely to exist in applied analyses. The results showed that bias in class enumeration increased as the difference in residual variances between the classes increased. Also, an inappropriate equality constraint on the residual variances greatly impacted on the estimated class sizes and showed the potential to greatly affect the parameter estimates in each class. These results suggest that it is important to make assumptions about residual variances with care and to carefully report what assumptions are made.

  13. One-dimensional turbulence model simulations of autoignition of hydrogen/carbon monoxide fuel mixtures in a turbulent jet

    SciTech Connect

    Gupta, Kamlesh G.; Echekki, Tarek

    2011-02-15

    The autoignition of hydrogen/carbon monoxide in a turbulent jet with preheated co-flow air is studied using the one-dimensional turbulence (ODT) model. The simulations are performed at atmospheric pressure based on varying the jet Reynolds number and the oxidizer preheat temperature for two compositions corresponding to varying the ratios of H{sub 2} and CO in the fuel stream. Moreover, simulations for homogeneous autoignition are implemented for similar mixture conditions for comparison with the turbulent jet results. The results identify the key effects of differential diffusion and turbulence on the onset and eventual progress of autoignition in the turbulent jets. The differential diffusion of hydrogen fuels results in a reduction of the ignition delay relative to similar conditions of homogeneous autoignition. Turbulence may play an important role in delaying ignition at high-turbulence conditions, a process countered by the differential diffusion of hydrogen relative to carbon monoxide; however, when ignition is established, turbulence enhances the overall rates of combustion of the non-premixed flame downstream of the ignition point. (author)

  14. Deciding on the Number of Classes in Latent Class Analysis and Growth Mixture Modeling: A Monte Carlo Simulation Study

    ERIC Educational Resources Information Center

    Nylund, Karen L.; Asparouhov, Tihomir; Muthen, Bengt O.

    2007-01-01

    Mixture modeling is a widely applied data analysis technique used to identify unobserved heterogeneity in a population. Despite mixture models' usefulness in practice, one unresolved issue in the application of mixture models is that there is not one commonly accepted statistical indicator for deciding on the number of classes in a study…

  15. Deciding on the Number of Classes in Latent Class Analysis and Growth Mixture Modeling: A Monte Carlo Simulation Study

    ERIC Educational Resources Information Center

    Nylund, Karen L.; Asparouhov, Tihomir; Muthen, Bengt O.

    2007-01-01

    Mixture modeling is a widely applied data analysis technique used to identify unobserved heterogeneity in a population. Despite mixture models' usefulness in practice, one unresolved issue in the application of mixture models is that there is not one commonly accepted statistical indicator for deciding on the number of classes in a study…

  16. Simulation of detonation of ammonium nitrate fuel oil mixture confined by aluminum: edge angles for DSD

    SciTech Connect

    Short, Mark; Quirk, James J; Kiyanda, Charles B; Jackson, Scott I; Briggs, Matthew E; Shinas, Micheal A

    2010-01-01

    Non-ideal high explosives are typically porous, low-density materials with a low detonation velocity (3--5 km/s) and long detonation reaction zone ({approx} cms). As a result, the interaction of a non-ideal high explosive with an inert confiner can be markedly different than for a conventional high explosive. Issues arise, for example, with light stiff confiners where the confiner can drive the high explosive (HE) through a Prandtl-Meyer fan at the HE/confiner interface rather than the HE driving the confiner. For a non-ideal high explosive confined by a high sound speed inert such that the detonation velocity is lower than the inert sound speed, the flow is subsonic and thus shockless in the confiner. In such cases, the standard detonation shock dynamics methodology, which requires a positive edge-angle be specified at the HE/confiner interface in order that the detonation shape be divergent, cannot be directly utilized. In order to study how detonation shock dynamics can be utilized in such cases, numerical simulations of the detonation of ammonium nitrate-fuel oil (ANFO) confined by aluminum 6061 are conducted.

  17. Genetic, enzymatic and developmental alterations observed in Caiman latirostris exposed in ovo to pesticide formulations and mixtures in an experiment simulating environmental exposure.

    PubMed

    Poletta, Gisela L; Kleinsorge, Elisa; Paonessa, Adriana; Mudry, Marta D; Larriera, Alejandro; Siroski, Pablo A

    2011-05-01

    In South America, economic interests in last years have produced a constant increase in transgenic soybean cropping, with the corresponding rise in pesticide formulated products. The aim of this study was to determine the effects of pesticides formulations and mixtures on a South American caiman, Caiman latirostris, after in ovo exposure. We conducted a field-like experiment which simulates the environmental exposure that a caiman nest can receive in neighbouring croplands habitats. Experimental groups were Control group, Treatment 1: sprayed with a glyphosate herbicide formulation, and Treatment 2: sprayed with a pesticide mixture of glyphosate, endosulfan and cypermethrin formulations. Results demonstrated genotoxicity, enzymatic and metabolic alterations, as well as growth delay in caimans exposed in ovo to Treatments 1 and 2, showing a higher toxicity for the mixture. Integral evaluation through biomarkers of different biological meaning is highly informative as early indicators of contamination with pesticides and mixtures in this wildlife species. Copyright © 2010 Elsevier Inc. All rights reserved.

  18. Effect of hydraulic retention time on the biodegradation of complex phenolic mixture from simulated coal wastewater in hybrid UASB reactors.

    PubMed

    Ramakrishnan, Anushuya; Gupta, Sudhir Kumar

    2008-05-01

    This study describes the feasibility of anaerobic treatment of complex phenolics mixture from a simulated synthetic coal wastewater using four identical 13.5L (effective volume) bench scale hybrid up-flow anaerobic sludge blanket (HUASB) (combining UASB+anaerobic filter) reactors at four different hydraulic retention times (HRT) under mesophilic (27+/-5 degrees C) conditions. Synthetic coal wastewater with an average chemical oxygen demand (COD) of 2240 mg/L and phenolics concentration of 752 mg/L was used as substrate. The phenolics contained phenol (490 mg/L); m-, o-, p-cresols (123.0, 58.6, 42 mg/L); 2,4-, 2,5-, 3,4- and 3,5-dimethyl phenols (6.3, 6.3, 4.4 and 21.3 mg/L) as major phenolic compounds. The study demonstrated that at optimum HRT, 24h, and phenolic loading rate of 0.75 g COD/(m(3)-d), the phenolics and COD removal efficiency of the reactors were 96% and 86%, respectively. Bio-kinetic models were applied to data obtained from experimental studies in hybrid UASB reactor. Grau second-order multi-component substrate removal model was best fitted to the hybrid UASB reactor. The second-order substrate removal rate constant (k(2(s))) was found as 1.72 h(-1) for the hybrid reactor treating complex phenolic mixture. Morphological examination of the sludge revealed rod-type Methanothrix-like, cells to be dominant on the surface.

  19. Mass Transport Properties of LiD-U Mixtures from Orbital Free Molecular Dynamics Simulations and a Pressure-Matching Mixing Rule

    SciTech Connect

    Burakovsky, Leonid; Kress, Joel D.; Collins, Lee A.

    2012-05-31

    Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD){sub x}U{sub (1-x)} compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, {rho}, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk{sub B}T/V + P{sub e}, is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species {alpha}, D{sub {alpha}}, the mutual diffusion coefficient for species {alpha} and {beta}, D{alpha}{beta}, and the shear viscosity, {eta}, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

  20. UV-VIS backscattering measurements on atmospheric particles mixture using polarization lidar coupled with numerical simulations and laboratory experiments

    NASA Astrophysics Data System (ADS)

    Miffre, Alain; Francis, Mirvatte; Anselmo, Christophe; Rairoux, Patrick

    2015-04-01

    As underlined by the latest IPCC report [1], tropospheric aerosols are nowadays recognized as one of the main uncertainties affecting the Earth's climate and human health. This issue is not straightforward due to the complexity of these nanoparticles, which present a wide range of sizes, shapes and chemical composition, which vary as a function of altitude, especially in the troposphere, where strong temperature variations are encountered under different water vapour content (from 10 to 100 % relative humidity). During this oral presentation, I will first present the scientific context of this research. Then, the UV-VIS polarimeter instrument and the subsequent calibration procedure [2] will be presented, allowing quantitative evaluation of particles backscattering coefficients in the atmosphere. In this way, up to three-component particles external mixtures can be partitioned into their spherical and non-spherical components, by coupling UV-VIS depolarization lidar measurements with numerical simulations of backscattering properties specific to non-spherical particles, such as desert dust or sea-salt particles [3], by applying the T-matrix numerical code [4]. This combined methodology is new, as opposed to the traditional approach using the lidar and T-matrix methodologies separately. In complement, recent laboratory findings [5] and field applications [6] will be presented, enhancing the sensitivity of the UV-VIS polarimeter. References [1] IPCC report, Intergovernmental Panel on Climate Change, IPCC, (2013). [2] G. David, A. Miffre, B. Thomas, and P. Rairoux: "Sensitive and accurate dual-wavelength UV-VIS polarization detector for optical remote sensing of tropospheric aerosols," Appl. Phys. B 108, 197-216 (2012). [3] G. David, B. Thomas, T. Nousiainen, A. Miffre and P. Rairoux: "Retrieving simulated volcanic, desert dust, and sea-salt particle properties from two / three-component particle mixtures using UV-VIS polarization Lidar and T-matrix," Atmos. Chem Phys

  1. Hybrid Solution-Adaptive Unstructured Cartesian Method for Large-Eddy Simulation of Detonation in Multi-Phase Turbulent Reactive Mixtures

    DTIC Science & Technology

    2012-03-27

    pulse- detonation engines ( PDE ), stage separation, supersonic cav- ity oscillations, hypersonic aerodynamics, detonation induced structural...ADAPTIVE UNSTRUCTURED CARTESIAN METHOD FOR LARGE-EDDY SIMULATION OF DETONATION IN MULTI-PHASE TURBULENT REACTIVE MIXTURES 5b. GRANT NUMBER FA9550...CCL Report TR-2012-03-03 Hybrid Solution-Adaptive Unstructured Cartesian Method for Large-Eddy Simulation of Detonation in Multi-Phase Turbulent

  2. Numerical simulations of electric field driven hierarchical self-assembly of monolayers of binary mixtures of particles

    NASA Astrophysics Data System (ADS)

    Amah, Edison; Musunuri, Naga; Hossain, Shahadat; Fischer, Ian; Singh, Pushpendra

    2016-11-01

    We numerically study the process of self-assembly of particle mixtures on fluid-liquid interfaces when an electric field is applied in the direction normal to the interface. Lateral forces cause particles to self-assemble into molecular-like hierarchical arrangements consisting of composite particles arranged in a pattern. As in experiments, if the particles sizes differ by a factor of two or more, the composite particle has a larger particle at its core with several smaller particles forming a ring around it. Approximately same sized particles form chains (analogous to polymeric molecules) in which positively and negatively polarized particles alternate when their concentrations are approximately equal, but when their concentrations differ substantially the particles whose concentration is larger form rings around the particles whose concentration is smaller. In some instances, particle chains with a positively polarized particle at one end and a negatively particle at the other folded to form circular chains. For submicron particles, only when the electric field intensity is larger than a critical value required for overcoming Brownian forces, a hierarchical pattern consisting of composite particles will form. The work was supported by National Science Foundation.

  3. The Standardization of Linear and Nonlinear Effects in Direct and Indirect Applications of Structural Equation Mixture Models for Normal and Nonnormal Data

    PubMed Central

    Brandt, Holger; Umbach, Nora; Kelava, Augustin

    2015-01-01

    The application of mixture models to flexibly estimate linear and nonlinear effects in the SEM framework has received increasing attention (e.g., Jedidi et al., 1997b; Bauer, 2005; Muthén and Asparouhov, 2009; Wall et al., 2012; Kelava and Brandt, 2014; Muthén and Asparouhov, 2014). The advantage of mixture models is that unobserved subgroups with class-specific relationships can be extracted (direct application), or that the mixtures can be used as a statistical tool to approximate nonnormal (latent) distributions (indirect application). Here, we provide a general standardization procedure for linear and nonlinear interaction and quadratic effects in mixture models. The procedure can also be applied to multiple group models or to single class models with nonlinear effects like LMS (Klein and Moosbrugger, 2000). We show that it is necessary to take nonnormality of the data into account for a correct standardization. We present an empirical example from education science applying the proposed procedure. PMID:26648886

  4. Measurement of Primary Ejecta From Normal Incident Hypervelocity Impact on Lunar Regolith Simulant

    NASA Technical Reports Server (NTRS)

    Edwards, David L.; Cooke, William; Moser, Danielle; Swift, Wesley

    2007-01-01

    The National Aeronautics and Space Administration (NASA) continues to make progress toward long-term lunar habitation. Critical to the design of a lunar habitat is an understanding of the lunar surface environment. A subject for further definition is the lunar primary ejecta environment. The document NASA SP-8013 was developed for the Apollo program and is the latest definition of the primary ejecta environment. There is concern that NASA SP-8013 may over-estimate the lunar primary ejecta environment. NASA's Meteoroid Environment Office (MEO) has initiated several tasks to improve the accuracy of our understanding of the lunar surface primary ejecta environment. This paper reports the results of experiments on projectile impact into pumice targets, simulating lunar regolith. The Ames Vertical Gun Range (AVGR) was used to accelerate spherical Pyrex projectiles of 0.29g to velocities ranging between 2.5 km/s and 5.18 km/s. Impact on the pumice target occurred at normal incidence. The ejected particles were detected by thin aluminum foil targets placed around the pumice target in a 0.5 Torr vacuum. A simplistic technique to characterize the ejected particles was formulated. Improvements to this technique will be discussed for implementation in future tests.

  5. Auditory normalization of French vowels synthesized by an articulatory model simulating growth from birth to adulthood.

    PubMed

    Ménard, Lucie; Schwartz, Jean-Luc; Boë, Louis-Jean; Kandel, Sonia; Vallée, Nathalie

    2002-04-01

    The present article aims at exploring the invariant parameters involved in the perceptual normalization of French vowels. A set of 490 stimuli, including the ten French vowels /i y u e ø o E oe (inverted c) a/ produced by an articulatory model, simulating seven growth stages and seven fundamental frequency values, has been submitted as a perceptual identification test to 43 subjects. The results confirm the important effect of the tonality distance between F1 and f0 in perceived height. It does not seem, however, that height perception involves a binary organization determined by the 3-3.5-Bark critical distance. Regarding place of articulation, the tonotopic distance between F1 and F2 appears to be the best predictor of the perceived front-back dimension. Nevertheless, the role of the difference between F2 and F3 remains important. Roundedness is also examined and correlated to the effective second formant, involving spectral integration of higher formants within the 3.5-Bark critical distance. The results shed light on the issue of perceptual invariance, and can be interpreted as perceptual constraints imposed on speech production.

  6. Simulation of normal and pathological gaits using a fusion knowledge strategy

    PubMed Central

    2013-01-01

    Gait distortion is the first clinical manifestation of many pathological disorders. Traditionally, the gait laboratory has been the only available tool for supporting both diagnosis and prognosis, but under the limitation that any clinical interpretation depends completely on the physician expertise. This work presents a novel human gait model which fusions two important gait information sources: an estimated Center of Gravity (CoG) trajectory and learned heel paths, by that means allowing to reproduce kinematic normal and pathological patterns. The CoG trajectory is approximated with a physical compass pendulum representation that has been extended by introducing energy accumulator elements between the pendulum ends, thereby emulating the role of the leg joints and obtaining a complete global gait description. Likewise, learned heel paths captured from actual data are learned to improve the performance of the physical model, while the most relevant joint trajectories are estimated using a classical inverse kinematic rule. The model is compared with standard gait patterns, obtaining a correlation coefficient of 0.96. Additionally,themodel simulates neuromuscular diseases like Parkinson (phase 2, 3 and 4) and clinical signs like the Crouch gait, case in which the averaged correlation coefficient is 0.92. PMID:23844901

  7. The Mechanisms of Compensatory Responses of the Respiratory System to Simulated Central Hypervolemia in Normal Subjects.

    PubMed

    Segizbaeva, M O; Donina, Zh A; Aleksandrov, V G; Aleksandrova, N P

    2015-01-01

    The compensatory responses of the respiratory system to simulated central hypervolemia (CHV) were investigated in 14 normal subjects. The central hypervolemia was caused by a short-time passive head-down tilt (HDT, -30°, 30 min). The results show that CHV increased the mechanical respiratory load and the airway resistance, slowed the inspiratory flow, increased the duration of the inspiratory phase, reduced the respiratory rate, but not changed the minute ventilation. CHV induced a significant rise in inspiratory swings of alveolar pressure (184%), based on the inspiratory occlusion pressure measurement. These changes indicate a compensatory increase in the inspiratory muscle contraction force. A stable level of minute ventilation during CHV was an effect of increased EMG activity of parasternal muscles more than twice (P<0.01). A contribution of the diaphragm and scalene muscles to ventilation during spontaneous breathing in HDT was reduced. An increase of genioglossus contractile activity during HDT contributed to the stabilization of airway patency. These results suggest that a coordinated modulation of inspiratory muscles activity allows preserving a constant level of minute ventilation during a short-time intrathoracic blood volume expansion. The mechanisms of respiratory load compensation seem to be mediated by afferent information from the lung and respiratory muscle receptors and from the segmentary reflexes and intrinsic properties of the muscle fibers.

  8. Recognition of simulated cyanosis by color-vision-normal and color-vision-deficient subjects.

    PubMed

    Dain, Stephen J

    2014-04-01

    There are anecdotal reports that the recognition of cyanosis is difficult for some color-deficient observers. The chromaticity changes of blood with oxygenation in vitro lie close to the dichromatic confusion lines. The chromaticity changes of lips and nail beds measured in vivo are also generally aligned in the same way. Experiments involving visual assessment of cyanosis in vivo are fraught with technical and ethical difficulties A single lower face image of a healthy individual was digitally altered to produce levels of simulated cyanosis. The color change is essentially one of saturation. Some images with other color changes were also included to ensure that there was no propensity to identify those as cyanosed. The images were assessed for reality by a panel of four instructors from the NSW Ambulance Service training section. The images were displayed singly and the observer was required to identify if the person was cyanosed or not. Color normal subjects comprised 32 experienced ambulance officers and 27 new recruits. Twenty-seven color deficient subjects (non-NSW Ambulance Service) were examined. The recruits were less accurate and slower at identifying the cyanosed images and the color vision deficient were less accurate and slower still. The identification of cyanosis is a skill that improves with training and is adversely affected in color deficient observers.

  9. Auditory normalization of French vowels synthesized by an articulatory model simulating growth from birth to adulthood

    NASA Astrophysics Data System (ADS)

    Ménard, Lucie; Schwartz, Jean-Luc; Boë, Louis-Jean; Kandel, Sonia; Vallée, Nathalie

    2002-04-01

    The present article aims at exploring the invariant parameters involved in the perceptual normalization of French vowels. A set of 490 stimuli, including the ten French vowels eye, why, you, ee, ø oh, eh, oelig, openo, aye produced by an articulatory model, simulating seven growth stages and seven fundamental frequency values, has been submitted as a perceptual identification test to 43 subjects. The results confirm the important effect of the tonality distance between F1 and f0 in perceived height. It does not seem, however, that height perception involves a binary organization determined by the 3-3.5-Bark critical distance. Regarding place of articulation, the tonotopic distance between F1 and F2 appears to be the best predictor of the perceived front-back dimension. Nevertheless, the role of the difference between F2 and F3 remains important. Roundedness is also examined and correlated to the effective second formant, involving spectral integration of higher formants within the 3.5-Bark critical distance. The results shed light on the issue of perceptual invariance, and can be interpreted as perceptual constraints imposed on speech production.

  10. Determination of cohesive and normal stresses and simulation of fluidization using kinetic theory

    SciTech Connect

    Bezbaruah, R.

    1991-08-01

    The general objective of this study is focused on the solid stresses involved in gas-solid flow. These stresses are generally included in the momentum conservation equations, essentially for stability and to prevent particles from collapsing to unreasonably low values of gas volume fraction. The first half of this work undertakes the measurement of the stresses in various powders by direct means, while the second part uses a newly developed kinetic theory constitutive equation for stress to predict the flow and also the solids viscosity in a CFB. The cohesive or tensile stress found to exist in some classes of powders is measured using a Cohetester, based on which a cohesive force model is derived, which is sensitive to the characteristic properties of the powder material. The normal stress is measured using a Consolidometer, and the powder solids modulus is obtained as a function of the volume fraction. The solids modulus is seen to vary with particle size and particle type, with the smaller size particles being more compressible. The simulation of flow in the CFB using Gidaspow's (1991) extension of Ding's (1990) kinetic theory model to dilute phase flow, predicts realistic values of solids viscosity that are comparable to viscosities obtained experimentally by Miller (1991). However, to obtain a match between the two the value of the restitution coefficient has to be close to unity. The flow behavior showed periodic oscillations of flow (turbulence) as seen in a real system. 26 refs., 51 figs., 1 tab.

  11. Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures.

    PubMed

    Zykova-Timan, T; Horbach, J; Binder, K

    2010-07-07

    Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component Asakura-Oosawa (AO) model where the polymer's degrees of freedom are incorporated via an attractive part in the effective potential for the colloid-colloid interactions. For the considered AO model, the polymer reservoir packing fraction is eta(p) (r)=0.1 and the colloid-polymer size ratio is q[triple bond]sigma(p)/sigma=0.15 (with sigma(p) and sigma as the diameter of polymers and colloids, respectively). Inhomogeneous solid-liquid systems are prepared by placing the solid fcc phase in the middle of a rectangular simulation box, creating two interfaces with the adjoined bulk liquid. By analyzing the growth of the crystalline region at various pressures and for different system sizes, the coexistence pressure p(co) is obtained, yielding p(co)=11.576 k(B)T/sigma(3) for the hard-sphere system and p(co)=8.00 k(B)T/sigma(3) for the AO model (with k(B) as the Boltzmann constant and T as the temperature). Several order parameters are introduced to distinguish between solid and liquid phases and to describe the interfacial properties. From the capillary-wave broadening of the solid-liquid interface, the interfacial stiffness is obtained for the (100) crystalline plane, giving the values gamma approximately 0.49 k(B)T/sigma(2) for the hard-sphere system and gamma approximately 0.95 k(B)T/sigma(2) for the AO model.

  12. Li+ solvation and transport properties in ionic liquid/lithium salt mixtures: a molecular dynamics simulation study.

    PubMed

    Li, Zhe; Smith, Grant D; Bedrov, Dmitry

    2012-10-25

    Molecular dynamics simulations of N-methyl-N-propylpyrrolidinium (pyr(13)) bis(trifluoromethanesulfonyl)imide (Ntf(2)) ionic liquid [pyr(13)][Ntf(2)] mixed with [Li][Ntf(2)] salt have been conducted using a polarizable force field. Mixture simulations with lithium salt mole fractions between 0% and 33% at 363 and 423 K yield densities, ion self-diffusion coefficients, and ionic conductivities in very good agreement with available experimental data. In all investigated electrolytes, each Li(+) cation was found to be coordinated, on average, by 4.1 oxygen atoms from surrounding anions. At lower concentrations (x ≤ 0.20), the Li(+) cation was found to be, on average, coordinated by slightly more than three Ntf(2) anions with two anions contributing a single oxygen atom and one anion contributing two oxygen atoms to Li(+) coordination. At the highest [Li][Ntf(2)] concentration, however, there were, on average, 3.5 anions coordinating each Li(+) cation, corresponding to fewer bidendate and more monodentate anions in the Li(+) coordination sphere. This trend is due to increased sharing of anions by Li(+) at higher salt concentrations. In the [pyr(13)][Ntf(2)]/[Li][Ntf(2)] electrolytes, the ion diffusivity is significantly smaller than that in organic liquid electrolytes due to not only the greater viscosity of the solvent but also the formation of clusters resulting from sharing of anions by Li(+) cations. The ionic conductivity of the electrolytes was found to decrease with increasing salt concentration, with the effect being greater at the higher temperature. Finally, we found that the contribution of Li(+) to ionic conductivity does not increase proportionally to Li(+) concentration but saturates at higher doping levels.

  13. Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures

    NASA Astrophysics Data System (ADS)

    Zykova-Timan, T.; Horbach, J.; Binder, K.

    2010-07-01

    Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component Asakura-Oosawa (AO) model where the polymer's degrees of freedom are incorporated via an attractive part in the effective potential for the colloid-colloid interactions. For the considered AO model, the polymer reservoir packing fraction is ηpr=0.1 and the colloid-polymer size ratio is q ≡σp/σ=0.15 (with σp and σ as the diameter of polymers and colloids, respectively). Inhomogeneous solid-liquid systems are prepared by placing the solid fcc phase in the middle of a rectangular simulation box, creating two interfaces with the adjoined bulk liquid. By analyzing the growth of the crystalline region at various pressures and for different system sizes, the coexistence pressure pco is obtained, yielding pco=11.576 kBT/σ3 for the hard-sphere system and pco=8.00 kBT/σ3 for the AO model (with kB as the Boltzmann constant and T as the temperature). Several order parameters are introduced to distinguish between solid and liquid phases and to describe the interfacial properties. From the capillary-wave broadening of the solid-liquid interface, the interfacial stiffness is obtained for the (100) crystalline plane, giving the values γ˜≈0.49 kBT/σ2 for the hard-sphere system and γ˜≈0.95 kBT/σ2 for the AO model.

  14. Phase separation in H2O:N2 mixture - molecular dynamics simulations using atomistic force fields

    SciTech Connect

    Maiti, A; Gee, R; Bastea, S; Fried, L

    2006-09-25

    A class II atomistic force field with Lennard-Jones 6-9 nonbond interactions is used to investigate equations of state (EOS) for important high explosive detonation products N{sub 2} and H{sub 2}O in the temperature range 700-2500 K and pressure range 0.1-10 GPa. A standard 6th order parameter-mixing scheme is then employed to study a 2:1 (molar) H{sub 2}O:N{sub 2} mixture, to investigate in particular the possibility of phase-separation under detonation conditions. The simulations demonstrate several important results, including: (1) the accuracy of computed EOS for both N{sub 2} and H{sub 2}O over the entire range of temperature and pressure considered; (2) accurate mixing-demixing phase boundary as compared to experimental data; and (3) the departure of mixing free energy from that predicted by ideal mixing law. The results provide comparison and guidance to state-of-the-art chemical kinetic models.

  15. Modeling and simulation of cooling-induced residual stresses in heated particulate mixture depositions in additive manufacturing

    NASA Astrophysics Data System (ADS)

    Zohdi, T. I.

    2015-10-01

    One key aspect of many additive manufacturing processes is the deposition of heated mixtures of particulate materials onto surfaces, which then bond and cool, leading to complex microstructures and possible residual stresses. The overall objective of this work is to construct a straightforward computational approach that researchers in the field can easily implement and use as a numerically-efficient simulation and design tool. Specifically because multifield coupling is present, a recursive, staggered, temporally-adaptive, finite difference time domain scheme is developed to resolve the internal microstructural thermal and mechanical fields, accounting for the simultaneous elasto-plasticity and damage. The time step adaptation allows the numerical scheme to iteratively resolve the changing physical fields by refining the time-steps during phases of the process when the system is undergoing large changes on a relatively small time-scale and can also enlarge the time-steps when the processes are relatively slow. The spatial discretization grids are uniform and dense. The deposited microstructure is embedded into spatial discretization. The regular grid allows one to generate a matrix-free iterative formulation which is amenable to rapid computation and minimal memory requirements, making it ideal for laptop computation. Numerical examples are provided to illustrate the approach. This formulation is useful for material scientists who seek ways to deposit such materials while simultaneously avoiding inadvertent excessive residual stresses.

  16. Normal mode energetics and error analysis of GLA GCM simulations with different horizontal resolutions during a winter month

    NASA Technical Reports Server (NTRS)

    Tanaka, H. L.; Kung, E. C.; Baker, W. E.

    1989-01-01

    Comparative energetics is presented for a series of four general circulation model simulations for January 1979 conducted by the Goddard Laboratory for Atmospheres. The simulations include cases of coarse and fine horizontal model resolutions with two slightly different initial conditions. Using a three-dimensional normal mode expansion, it is found that the gravity-mode energy levels are significantly reduced in the higher wavenumbers and in the higher-order internal vertical modes by the increase of horizontal model resolution.

  17. Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode.

    PubMed

    Li, Song; Feng, Guang; Fulvio, Pasquale F; Hillesheim, Patrick C; Liao, Chen; Dai, Sheng; Cummings, Peter T

    2012-09-06

    An equimolar mixture of 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([C3mpy][Tf2N]), 1-methyl-1-butylpiperidinium bis(trifluoromethylsulfonyl)imide ([C4mpip][Tf2N]) was investigated by classic molecular dynamics (MD) simulation. Differential scanning calorimetry (DSC) measurements verified that the binary mixture exhibited lower glass transition temperature than either of the pure room-temperature ionic liquids (RTILs). Moreover, the binary mixture gave rise to higher conductivity than the neat RTILs at lower temperature range. In order to study its capacitive performance in supercapacitors, simulations were performed of the mixture, and the neat RTILs used as electrolytes near an onion-like carbon (OLC) electrode at varying temperatures. The differential capacitance exhibited independence of the electrical potential applied for three electrolytes, which is in agreement with previous work on OLC electrodes in a different RTILs. Positive temperature dependence of the differential capacitance was observed, and it was dominated by the electrical double layer (EDL) thickness, which is for the first time substantiated in MD simulation.

  18. Nonequilibrium Mixed Quantum-Classical simulations of Hydrogen-bond Structure and Dynamics in Methanol-d Carbon tetrachloride liquid mixtures and its spectroscopic signature

    NASA Astrophysics Data System (ADS)

    Kwac, Kijeong; Geva, Eitan

    2011-03-01

    Liquid mixtures of methanol-d and carbon tetrachloride provide attractive model systems for investigating hydrogen-bond structure and dynamics. The hydrogen-bonded methanol oligomers in these mixtures give rise to a very broad hydroxyl stretch IR band (~ 150 cm-1). We have employed mixed quantum-classical molecular dynamics simulations to study the nature of hydrogen- bond structure and dynamics in this system and its spectroscopic signature. In our simulations, the hydroxyl stretch mode is treated quantum mechanically. We have found that the absorption spectrum is highly sensitive to the type of force fields used. Obtaining absorption spectra consistent with experiment required the use of corrected polarizabile force fields and a dipole damping scheme. We have established mapping relationships between the electric field along the hydroxyl bond and the hydrogen-stretch frequency and bond length thereby reducing the computational cost dramatically to simulate the complex nonequilibrium dynamics underlying pump-probe spectra.

  19. Molecular Dynamics Simulations of the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol.

    PubMed

    Chen, Mo; Pendrill, Robert; Widmalm, Göran; Brady, John W; Wohlert, Jakob

    2014-10-14

    Room temperature ionic liquids (ILs) of the imidazolium family have attracted much attention during the past decade for their capability to dissolve biomass. Besides experimental work, numerous compuational studies have been concerned with the physical properties of both neat ILs and their interactions with different solutes, in particular, carbohydrates. Many classical force fields designed specifically for ILs have been found to yield viscosities that are too high for the liquid state, which has been attributed to the fact that the effective charge densities are too high due to the lack of electronic polarizability. One solution to this problem has been uniform scaling of the partial charges by a scale factor in the range 0.6-0.9, depending on model. This procedure has been shown to improve the viscosity of the models, and also to positively affect other properties, such as diffusion constants and ionic conductivity. However, less attention has been paid to how this affects the overall thermodynamics of the system, and the problems it might create when the IL models are combined with other force fields (e.g., for solutes). In the present work, we employ three widely used IL force fields to simulate 1-n-butyl-3-methyl-imidazolium chloride in both the crystal and the liquid state, as well as its binary mixture with ethanol. Two approaches are used: one in which the ionic charge is retained at its full integer value and one in which the partial charges are uniformly reduced to 85%. We investigate and calculate crystal and liquid structures, molar heat capacities, heats of fusion, self-diffusion constants, ionic conductivity, and viscosity for the neat IL, and ethanol activity as a function of ethanol concentration for the binary mixture. We show that properties of the crystal are less affected by charge scaling compared to the liquid. In the liquid state, transport properties of the neat IL are generally improved by scaling, whereas values for the heat of fusion are

  20. Adsorption of normal pentane on the surface of rutile. Experimental results and simulations.

    PubMed

    Rakhmatkariev, G U; Carvalho, A J Palace; Ramalho, J P Prates

    2007-07-03

    Adsorption isotherms and differential heats of normal pentane adsorption on microcrystalline rutile were measured at 303 K. The heat of adsorption of n-pentane on rutile at zero occupancy is 64 kJ/mol. The differential heats have three descending segments, corresponding to the adsorption of n-pentane on three types of surfaces. At low coverage (first segment), the adsorption is restricted to the rows A of the (110) faces along the 5-fold coordinatively unsaturated (cus) Ti(4+) ions with differential heat showing a linear decrease with increasing occupancy. The second segment is attributed to bonding with atoms of the rows along the remaining faces exposed, (101) and (100). The third segment is related to a multilayer adsorption. The mean molar adsorption entropy of n-pentane is ca. -25 J/mol K less than the entropy of the bulk liquid, thus revealing a hindered state of motion of the n-pentane molecules on the surface of rutile. Simulations of the adsorption of n-pentane on the three most abundant crystallographic faces of rutile were also performed. The adsorption isotherm obtained from the combination of each face's isotherm weighted by the respective abundance was found to be in a good agreement with the experimental data. A structural characterization of n-pentane near the surface was also conducted, and it was found that the substrate, especially for the (110) face, strongly perturbs the distribution of n-pentane conformations, compared to those found for the gas phase. Adsorbed molecules are predominantly oriented with their long axes and their backbone zigzag planes parallel to the surface and are also characterized by fewer gauche conformations than observed in the bulk phase.

  1. Mechanistic simulation of normal-tissue damage in radiotherapy—implications for dose-volume analyses

    NASA Astrophysics Data System (ADS)

    Rutkowska, Eva; Baker, Colin; Nahum, Alan

    2010-04-01

    A radiobiologically based 3D model of normal tissue has been developed in which complications are generated when 'irradiated'. The aim is to provide insight into the connection between dose-distribution characteristics, different organ architectures and complication rates beyond that obtainable with simple DVH-based analytical NTCP models. In this model the organ consists of a large number of functional subunits (FSUs), populated by stem cells which are killed according to the LQ model. A complication is triggered if the density of FSUs in any 'critical functioning volume' (CFV) falls below some threshold. The (fractional) CFV determines the organ architecture and can be varied continuously from small (series-like behaviour) to large (parallel-like). A key feature of the model is its ability to account for the spatial dependence of dose distributions. Simulations were carried out to investigate correlations between dose-volume parameters and the incidence of 'complications' using different pseudo-clinical dose distributions. Correlations between dose-volume parameters and outcome depended on characteristics of the dose distributions and on organ architecture. As anticipated, the mean dose and V20 correlated most strongly with outcome for a parallel organ, and the maximum dose for a serial organ. Interestingly better correlation was obtained between the 3D computer model and the LKB model with dose distributions typical for serial organs than with those typical for parallel organs. This work links the results of dose-volume analyses to dataset characteristics typical for serial and parallel organs and it may help investigators interpret the results from clinical studies.

  2. Predicting the apparent viscosity and yield stress of mixtures of primary, secondary and anaerobically digested sewage sludge: Simulating anaerobic digesters.

    PubMed

    Markis, Flora; Baudez, Jean-Christophe; Parthasarathy, Rajarathinam; Slatter, Paul; Eshtiaghi, Nicky

    2016-09-01

    Predicting the flow behaviour, most notably, the apparent viscosity and yield stress of sludge mixtures inside the anaerobic digester is essential because it helps optimize the mixing system in digesters. This paper investigates the rheology of sludge mixtures as a function of digested sludge volume fraction. Sludge mixtures exhibited non-Newtonian, shear thinning, yield stress behaviour. The apparent viscosity and yield stress of sludge mixtures prepared at the same total solids concentration was influenced by the interactions within the digested sludge and increased with the volume fraction of digested sludge - highlighted using shear compliance and shear modulus of sludge mixtures. However, when a thickened primary - secondary sludge mixture was mixed with dilute digested sludge, the apparent viscosity and yield stress decreased with increasing the volume fraction of digested sludge. This was caused by the dilution effect leading to a reduction in the hydrodynamic and non-hydrodynamic interactions when dilute digested sludge was added. Correlations were developed to predict the apparent viscosity and yield stress of the mixtures as a function of the digested sludge volume fraction and total solids concentration of the mixtures. The parameters of correlations can be estimated using pH of sludge. The shear and complex modulus were also modelled and they followed an exponential relationship with increasing digested sludge volume fraction.

  3. Effects of temperature on the thermodynamic and dynamical properties of glycerol-water mixtures: a computer simulation study of three different force fields.

    PubMed

    Akinkunmi, Frederick O; Jahn, David A; Giovambattista, Nicolas

    2015-05-21

    Glycerol-water solutions are relevant in technological and scientific applications, such as in the preservation of biomolecules and tissues at low temperatures. We perform molecular dynamics simulations of glycerol-water mixtures with glycerol molar fractions of χg = 0-100% at P = 0.1 MPa and T = 210-460 K. We focus on the effects of temperature and concentration on the thermodynamic (density ρ, thermal expansion coefficient αP, isobaric specific heat cP, compressibility κT) and dynamical (glycerol and water diffusion coefficients, Dg and Dw) properties of the mixtures. In particular, we test the sensitivity of computer simulation results to the glycerol force field and water model (TIP3P and TIP4P/2005) employed. All mixture models underestimate ρ at high T and tend to overestimate ρ at low T; only the mixture model based on TIP4P/2005 water exhibits a density maximum at low χg, as expected. All models overestimate αP, cP, and κT; they are able to reproduce qualitatively the T dependence of αP and κT but fail in the case of cP. In all cases, Dg and Dw follow the Vogel-Tamman-Fulcher equation and decouple at low T, with Dw/Dg increasing upon cooling. Overall, the mixture based on TIP4P/2005 water provides better thermodynamic and dynamical properties than the mixtures based on TIP3P water, even at χg = 20%.

  4. A new method for robust mixture regression

    PubMed Central

    YU, Chun; YAO, Weixin; CHEN, Kun

    2017-01-01

    Finite mixture regression models have been widely used for modelling mixed regression relationships arising from a clustered and thus heterogenous population. The classical normal mixture model, despite its simplicity and wide applicability, may fail in the presence of severe outliers. Using a sparse, case-specific, and scale-dependent mean-shift mixture model parameterization, we propose a robust mixture regression approach for simultaneously conducting outlier detection and robust parameter estimation. A penalized likelihood approach is adopted to induce sparsity among the mean-shift parameters so that the outliers are distinguished from the remainder of the data, and a generalized Expectation-Maximization (EM) algorithm is developed to perform stable and efficient computation. The proposed approach is shown to have strong connections with other robust methods including the trimmed likelihood method and M-estimation approaches. In contrast to several existing methods, the proposed methods show outstanding performance in our simulation studies. PMID:28579672

  5. A new method for robust mixture regression.

    PubMed

    Yu, Chun; Yao, Weixin; Chen, Kun

    2017-03-01

    Finite mixture regression models have been widely used for modelling mixed regression relationships arising from a clustered and thus heterogenous population. The classical normal mixture model, despite its simplicity and wide applicability, may fail in the presence of severe outliers. Using a sparse, case-specific, and scale-dependent mean-shift mixture model parameterization, we propose a robust mixture regression approach for simultaneously conducting outlier detection and robust parameter estimation. A penalized likelihood approach is adopted to induce sparsity among the mean-shift parameters so that the outliers are distinguished from the remainder of the data, and a generalized Expectation-Maximization (EM) algorithm is developed to perform stable and efficient computation. The proposed approach is shown to have strong connections with other robust methods including the trimmed likelihood method and M-estimation approaches. In contrast to several existing methods, the proposed methods show outstanding performance in our simulation studies.

  6. Phase-coexistence simulations of fluid mixtures by the Markov Chain Monte Carlo method using single-particle models

    SciTech Connect

    Li, Jun; Calo, Victor M.

    2013-09-15

    We present a single-particle Lennard–Jones (L-J) model for CO{sub 2} and N{sub 2}. Simplified L-J models for other small polyatomic molecules can be obtained following the methodology described herein. The phase-coexistence diagrams of single-component systems computed using the proposed single-particle models for CO{sub 2} and N{sub 2} agree well with experimental data over a wide range of temperatures. These diagrams are computed using the Markov Chain Monte Carlo method based on the Gibbs-NVT ensemble. This good agreement validates the proposed simplified models. That is, with properly selected parameters, the single-particle models have similar accuracy in predicting gas-phase properties as more complex, state-of-the-art molecular models. To further test these single-particle models, three binary mixtures of CH{sub 4}, CO{sub 2} and N{sub 2} are studied using a Gibbs-NPT ensemble. These results are compared against experimental data over a wide range of pressures. The single-particle model has similar accuracy in the gas phase as traditional models although its deviation in the liquid phase is greater. Since the single-particle model reduces the particle number and avoids the time-consuming Ewald summation used to evaluate Coulomb interactions, the proposed model improves the computational efficiency significantly, particularly in the case of high liquid density where the acceptance rate of the particle-swap trial move increases. We compare, at constant temperature and pressure, the Gibbs-NPT and Gibbs-NVT ensembles to analyze their performance differences and results consistency. As theoretically predicted, the agreement between the simulations implies that Gibbs-NVT can be used to validate Gibbs-NPT predictions when experimental data is not available.

  7. Structural anomaly and dynamic heterogeneity in cycloether/water binary mixtures: Signatures from composition dependent dynamic fluorescence measurements and computer simulations

    NASA Astrophysics Data System (ADS)

    Indra, Sandipa; Guchhait, Biswajit; Biswas, Ranjit

    2016-03-01

    We have performed steady state UV-visible absorption and time-resolved fluorescence measurements and computer simulations to explore the cosolvent mole fraction induced changes in structural and dynamical properties of water/dioxane (Diox) and water/tetrahydrofuran (THF) binary mixtures. Diox is a quadrupolar solvent whereas THF is a dipolar one although both are cyclic molecules and represent cycloethers. The focus here is on whether these cycloethers can induce stiffening and transition of water H-bond network structure and, if they do, whether such structural modification differentiates the chemical nature (dipolar or quadrupolar) of the cosolvent molecules. Composition dependent measured fluorescence lifetimes and rotation times of a dissolved dipolar solute (Coumarin 153, C153) suggest cycloether mole-fraction (XTHF/Diox) induced structural transition for both of these aqueous binary mixtures in the 0.1 ≤ XTHF/Diox ≤ 0.2 regime with no specific dependence on the chemical nature. Interestingly, absorption measurements reveal stiffening of water H-bond structure in the presence of both the cycloethers at a nearly equal mole-fraction, XTHF/Diox ˜ 0.05. Measurements near the critical solution temperature or concentration indicate no role for the solution criticality on the anomalous structural changes. Evidences for cycloether aggregation at very dilute concentrations have been found. Simulated radial distribution functions reflect abrupt changes in respective peak heights at those mixture compositions around which fluorescence measurements revealed structural transition. Simulated water coordination numbers (for a dissolved C153) and number of H-bonds also exhibit minima around these cosolvent concentrations. In addition, several dynamic heterogeneity parameters have been simulated for both the mixtures to explore the effects of structural transition and chemical nature of cosolvent on heterogeneous dynamics of these systems. Simulated four-point dynamic

  8. Non-equilibrium Simulation of CO­2-hydrate Phase Transitions from Mixtures of CO2 and N2 Gases

    NASA Astrophysics Data System (ADS)

    Qorbani Nashaqi, K.

    2015-12-01

    Storage of CO2 in aquifers is one of several options for reducing the emissions of CO2 to the atmosphere. Generally this option requires sealing integrity through layers of clay or shale. Many reservoirs have regions of temperature and pressure inside hydrate formation conditions. Whether hydrate formation can provide long term extra sealing still remains unverified in view of all co-existing phases that affect hydrate stability. Yet another storage option for CO2 is in the form of hydrate through exchange of in situ CH4 hydrate. Injection of CO2 into hydrate filled sediments is challenging due to the partial filling of pores with hydrate which results in low porosity and low permeability. Formation of new hydrate from injected CO2 will enhance these problems, Mixing N2 gas with the CO2 will increase permeability and will reduce driving forces for formation of new hydrate from pore water and injection gas. Hydrate can generally not reach thermodynamic equilibrium due to Gibbs' phase rule and the combined first and second laws of thermodynamics. These thermodynamic constraints on distribution of masses over co-existing phases are dynamically coupled to local mass- and heat-transport. Reservoir simulations are one possible method for investigation of possible scenarios related to injection of CO2 with N2 into aquifers containing CH4 hydrate. In this work we have developed prevoiusly modified RetrasoCodeBrite (RCB) simulator to handle injection of CO2/N2 gas mixtures. Hydrate formation and dissociation were determined by investigating Gibbs free energy differences between hydrate and hydrate formers. Gibbs free energy differences were calculated from changes in chemical potentials, which were obtained using non-equilibrium thermodynamic approach. Further extension of RCB has been implemented in this work through adding on-the-fly thermodynamic calculations. Correspondingly, hydrate phase transitions are calculated directly inside the code as a result of super

  9. Effects of clove oil-phospholipid mixtures on rheology of gum tragacanth - possible application for surfactant action on mucus gel simulants.

    PubMed

    Banerjee, R; Puniyani, R R

    2000-01-01

    The present study evaluates the effectiveness of specialised biomaterials consisting of clove oil- phospholipid mixtures as possible substitute surfactants in diseases of altered mucus viscosity by studying their effect on the viscosity of mucus gel simulants in vitro. Test surfactants consisting of phospholipid-clove oil mixtures in the ratio of 1 part of oil to 9 parts of phospholipid were prepared. The phospholipids used were dipalmitoyl phosphatidylcholine (PC), phosphatidylethanolamine (PE) and phosphatidylglycerol (PG) and binary mixtures of PC: PE and PC: PG in the ratio of 2 parts of PC to 3 parts of PE or PG. The effects of the phospholipid-clove oil mixtures on the viscosity of mucus gel simulant (MGS: a polymeric gel consisting predominantly of gum tragacanth and simulating respiratory mucus), was studied by application of steady shear rates ranging from 0.512 to 51.2/s in a concentric cylinder viscometer at 37 degrees C. The change in MGS viscosity, after incubation with surfactants, was found to have a non-Newtonian character and to follow the power law model with R2 values >0.8. The addition of clove oil-phospholipid mixtures caused a decrease in the MGS viscosity when compared with the effect of the phospholipid alone at low shear rates in case of PC, PG and PCPG. The combination of PC : PG with clove oil caused ratios of change in MGS viscosity < 1 i.e., caused a decrease in the MGS viscosity. PC: PG with clove oil was capable of lowering MGS viscosity and should be further researched as possible therapies for diseases of altered mucus rheology.

  10. A Method for Simulating Correlated Non-Normal Systems of Statistical Equations.

    ERIC Educational Resources Information Center

    Headrick, Todd C.; Beasley, T. Mark

    Real world data often fail to meet the underlying assumptions of normal statistical theory. Many statistical procedures in the psychological and educational sciences involve models that may include a system of statistical equations with non-normal correlated variables (e.g., factor analysis, structural equation modeling, or other complex…

  11. Simulations of exercise and brain effects of acute exposure to carbon monoxide in normal and vascular-diseased persons.

    PubMed

    Benignus, Vernon A; Coleman, Thomas G

    2010-04-01

    At some level, carboxyhemoglobin (COHb) due to inhalation of carbon monoxide (CO) reduces maximum exercise duration in both normal and ischemic heart patients. At high COHb levels in normal subjects, brain function is also affected and behavioral performance is impaired.These are findings from published experiments that are, due to ethical or practical considerations, incomplete in that higher or lower ranges of COHb, and exercise have not been well studied. To fill in this knowledge base, a whole-body human physiological model was used to make estimates of physiological functioning by the simulation of parametric exposures to CO and various exercise levels. Ischemic heart disease was simulated by introducing a stenosis in the left heart arterial supply. Brain blood flow was also limited by such a stenosis. To lend credibility to such estimation, the model was tested by simulating experiments from the published literature. Simulations permitted several new conclusions. Increases in COHb produced the largest decreases in exercise duration when exercise was least strenuous and when COHb was smallest. For ischemic heart disease subjects, the greatest change in exercise duration produced by COHb increase was when ischemia and COHb was smallest. Brain aerobic metabolism was unaffected until COHb exceeded 25%, unless the maximum brain blood supply was limited by a stenosis greater than 50% of normal. For higher levels of stenosis, aerobic brain metabolism was reduced for any increase in COHb level, implying that behavior would be impaired with no "threshold" for COHb.

  12. Two-phase flow properties in aperture-based fractures under normal deformation conditions: Analytical approach and numerical simulation

    NASA Astrophysics Data System (ADS)

    Ye, Zuyang; Liu, Hui-Hai; Jiang, Qinghui; Liu, Yanzhang; Cheng, Aiping

    2017-02-01

    A systematic method has been proposed to estimate the two-phase flow properties of horizontal fractures under normal deformation condition. Based on Gaussian aperture distributions and the assumption of local parallel plate model, a simple model was obtained in closed form to predict the capillary pressure-saturation relationships for both wetting and non-wetting phases. Three conceptual models were also developed to characterize the relative permeability behaviors. In order to investigate the effect of normal deformation on two-phase flow properties, the normal deformation could be represented with the maximum void space closure on the basis of penetration model. A rigorous successive random addition (SRA) method was used to generate the aperture-based fractures and a numerical approach based on invasion percolation (IP) model was employed to model capillary-dominated displacements between wetting and non-wetting phases. The proposed models were partially verified by a laboratory dataset and numerical calculations without consideration of deformation. Under large normal deformations, it was found that the macroscopic model is in better agreement with simulated observations. The simulation results demonstrated that the two-phase flow properties including the relationships between capillary pressure, relative permeability and saturation, phase interference, phase structures, residual-saturation-rated parameters and tortuosity factor, were highly sensitive to the spatial correlation of aperture distribution and normal deformation.

  13. Mineral Trioxide Aggregate Mixed with Normal Saline, Calcium Chloride or KY Jelly as Apical Plug in Simulated Open Apices: An In vitro Microleakage Study

    PubMed Central

    Mehrvarzfar, Payman; Akhavan, Hengameh; Ghasemi, Sara; Khodaei, Fatemeh; Tour Savadkouhi, Sohrab; Dianat, Omid

    2014-01-01

    Introduction: Mineral trioxide aggregate (MTA) mixed with normal saline has short working time, delayed setting time, and poor consistency when used as an apical plug. A preliminary study suggested that substituting normal saline with KY Jelly or 5% calcium chloride (CaCl2) as a vehicle expedites the setting time of MTA. The present in vitro study compared the microleakage of ProRoot MTA mixed with normal saline (MS) to that of ProRoot MTA mixed with KY Jelly and/or 5% CaCl2 in simulated canals with open apices. Materials and methods: Thirty six single-rooted extracted human teeth were cleaned and shaped with ProTaper rotary system to make 36 standardized artificially created open apices. Teeth were randomly divided into three experimental groups (n=10) and two control groups (n=3). In group 1, MTA was mixed with normal saline (MS) and placed into the canals to form 4 to 5 mm apical plugs. In group 2, MTA was mixed with 5% CaCl2 (MC) and in group 3, MTA was mixed with KY Jelly (MK). The other two groups served as positive and negative controls. The remaining canal spaces in the experimental groups were backfilled with thermoplasticized gutta-percha without sealer. Dye penetration and clearing was used to evaluate the sealing ability of each group. The samples were then examined under stereomicroscope to measure the microleakage of different MTA mixtures in mm. Data were statistically analyzed using One-Sample Kolmogorov-Smirnov test for determination of normal distribution and then by one-way ANOVA and Tukey’s tests to detect any significance. Results: Positive and negative controls responded as expected. The MS group showed the least mean dye penetration value. There was a significant difference between MS with other groups (P<0.05) but no difference was found between MC and MK groups. Conclusion: Within the limitations of this in vitro study, we can conclude that among these three vehicles, normal saline mixed with ProRoot MTA has the least amount of

  14. Grand-canonical Monte-Carlo simulation of DNA condensation in equilibrium with a salt mixture containing 2:2 salt

    NASA Astrophysics Data System (ADS)

    Duc, Nguyen V.; Nguyen, Toan T.

    2017-06-01

    The Grand-canonical Monte-Carlo simulation method is used to simulate DNA hexagonal condensate in the presence of a mixture of 1:1, 2:1, 2:2 salts using the primitive ion model. Previous results show that DNA can be condensed by divalent counterions in restricted environment, such as inside viruses. In this work, we study the effects of divalent co-ions on condensation of DNA by divalent counterions. It is shown that divalent co-ions lead to weaker DNA condensation free energy and DNA de-condensation at smaller counterions concentration.

  15. The structure of molten AgCl, AgI and their eutectic mixture as studied by molecular dynamics simulations of polarizable ion model potentials.

    PubMed

    Alcaraz, Olga; Bitrián, Vicente; Trullàs, Joaquim

    2011-01-07

    The structure of molten AgCl, AgI, and their eutectic mixture Ag(Cl(0.43)I(0.57)) is studied by means of molecular dynamics simulations of polarizable ion model potentials. The corresponding static coherent structure factors reproduce quite well the available neutron scattering data. The qualitative behavior of the simulated partial structure factors and radial distribution functions for molten AgCl and AgI is that predicted by the reverse Monte Carlo modeling of the experimental data. The AgI results are also in qualitative agreement with those calculated from ab initio molecular dynamics.

  16. Vibrational spectra, normal coordinate treatment and simulation of the vibrational spectra of piperazine glyoxime and its Co(III) complex

    NASA Astrophysics Data System (ADS)

    Özpozan, T.; Küçükusta, D.; Büyükmumcu, Z.

    2003-12-01

    Newly synthesized Co(III) complexes of piperazine glyoxime (PGO) are examined from the vibrational spectroscopy point of view. A complete interpretation of the vibrational spectra of both the ligand and the complex has been carried out on the basis of normal coordinate analysis. A valence force field has been developed for both of the compounds. The vibrational spectra of the compounds are simulated by a visual basic program prepared to run on an MS Excel data sheet.

  17. Velocity and normal tyre force estimation for heavy trucks based on vehicle dynamic simulation considering the road slope angle

    NASA Astrophysics Data System (ADS)

    Ma, Zeyu; Zhang, Yunqing; Yang, James

    2016-02-01

    A precise estimation of vehicle velocities can be valuable for improving the performance of the vehicle dynamics control (VDC) system and this estimation relies heavily upon the accuracy of longitudinal and lateral tyre force calculation governed by the prediction of normal tyre forces. This paper presents a computational method based on the unscented Kalman filter (UKF) method to estimate both longitudinal and lateral velocities and develops a novel quasi-stationary method to predict normal tyre forces of heavy trucks on a sloping road. The vehicle dynamic model is constructed with a planar dynamic model combined with the Pacejka tyre model. The novel quasi-stationary method for predicting normal tyre forces is able to characterise the typical chassis configuration of the heavy trucks. The validation is conducted through comparing the predicted results with those simulated by the TruckSim and it has a good agreement between these results without compromising the convergence speed and stability.

  18. Toxicity of abamectin and difenoconazole mixtures to a Neotropical cladoceran after simulated run-off and spray drift exposure.

    PubMed

    Moreira, Raquel Aparecida; Daam, Michiel Adriaan; Vieira, Bruna Horvath; Sanches, Ana Letícia Madeira; Reghini, Marina Vanderlei; da Silva Mansano, Adrislaine; de Freitas, Emanuela Cristina; Espindola, Evaldo Luiz Gaeta; Rocha, Odete

    2017-04-01

    Aquatic risk assessments of pesticides in tropical countries have often been disputed for being largely based on risk evaluations conducted in temperate regions. Although pesticide sensitivity comparisons between temperate and tropical freshwater organisms have indeed not revealed consistent differences, risk assessments are currently still based on a relatively small tropical toxicity dataset. In addition, greater levels of runoff and spray drift may be expected in tropical than in temperate agroecosystems, indicating that aquatic life in edge-of-field water bodies is likely to be subjected to higher concentrations of pesticides and their mixtures. The aim of the present study was to evaluate the toxicity of Kraft(®) 36 EC (a.i. abamectin), Score(®) 250 EC (a.i. difenoconazole) and their mixture to the Neotropical cladoceran Macrothrix flabelligera. Laboratory toxicity tests with the individual formulated products indicated EC50-48h values of 3.1 and 659μg a.i./L given as nominal test concentrations, respectively. Mixtures of the two pesticides revealed a concentration-dependent deviation of the independent action model, with antagonism at low and synergism at high pesticide mixture concentrations. Laboratory toxicity tests were also conducted with microcosm water that was treated with the individual or mixtures through runoff or direct overspray. Microcosm tanks receiving runoff water from experimental soil plots applied with recommended doses of the individual pesticides did not show toxicity to the test organism. Microcosms that received runoff water containing the pesticide mixture, however, did cause a short-term effect on immobility. The microcosms that were treated by direct overspray of both pesticide formulations showed the most pronounced toxic effects. Study findings suggest a potential risk of these pesticides at environmentally relevant concentrations, especially when they are both present. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

    NASA Astrophysics Data System (ADS)

    Stiegler, Thomas; Sadus, Richard J.

    2015-02-01

    General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic properties predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form.

  20. Molecular simulation of fluids with non-identical intermolecular potentials: thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures.

    PubMed

    Stiegler, Thomas; Sadus, Richard J

    2015-02-28

    General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic properties predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form.

  1. Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

    SciTech Connect

    Stiegler, Thomas; Sadus, Richard J.

    2015-02-28

    General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic properties predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form.

  2. Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

    PubMed

    Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

    2017-08-07

    The loading-dependent diffusion behavior of CH4, CO2, SO2, and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient Di of CH4 molecules decreases sharply and monotonically with the loading while those of both CO2 and SO2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO2 (or SO2) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO2 (or SO2) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH4, CO2, and SO2 binary mixtures in ZIF-10, only associated with some HB competition between CO2 and SO2 molecules in the case of the CO2/SO2 mixture.

  3. Impact of simulated microgravity on the normal developmental time line of an animal-bacteria symbiosis.

    PubMed

    Foster, Jamie S; Khodadad, Christina L M; Ahrendt, Steven R; Parrish, Mirina L

    2013-01-01

    The microgravity environment during space flight imposes numerous adverse effects on animal and microbial physiology. It is unclear, however, how microgravity impacts those cellular interactions between mutualistic microbes and their hosts. Here, we used the symbiosis between the host squid Euprymna scolopes and its luminescent bacterium Vibrio fischeri as a model system. We examined the impact of simulated microgravity on the timeline of bacteria-induced development in the host light organ, the site of the symbiosis. To simulate the microgravity environment, host squid and symbiosis-competent bacteria were incubated together in high-aspect ratio rotating wall vessel bioreactors and examined throughout the early stages of the bacteria-induced morphogenesis. The host innate immune response was suppressed under simulated microgravity; however, there was an acceleration of bacteria-induced apoptosis and regression in the host tissues. These results suggest that the space flight environment may alter the cellular interactions between animal hosts and their natural healthy microbiome.

  4. Simulating Geologic Co-sequestration of Carbon Dioxide and Hydrogen Sulfide using a Peng-Robinson Equation of State for Fluid Mixtures

    NASA Astrophysics Data System (ADS)

    Ramanathan, R.; Bacon, D. H.

    2011-12-01

    CO2 streams from coal-fired power plants may contain impurities, including H2S, SOx, NOx, O2, N2, Ar, CO, and Hg. Co-sequestered impurities could affect geologic storage, causing changes in pH and oxidation state which affect dissolution and precipitation reactions and the mobility of metals present in the reservoir rocks. Sequestration of CO2 in depleted natural gas reservoirs or in enhanced gas recovery requires the capability to simulate gas mixtures. To better simulate these conditions, we have developed a variable component, non-isothermal simulator, STOMP-WNSE (Water, N-component, Salt and Energy), which simulates multiphase flow gas mixtures in deep saline reservoirs, and the resulting reactions with reservoir minerals. The simulator is based on the Peng-Robinson cubic equation of state (EOS) with a flash equilibrium model where phase composition is defined through fugacity equilibria. The Peneloux volume correction is used to improve density predictions and the Friction Theory model improves our predictions of viscosity at high pressure. Equilibrium partitioning of components between the non-aqueous and aqueous phases is achieved using a successive substitution approach. Solubility of the components in various brine compositions is calculated accurately using binary interaction coefficients that are a function of temperature and salinity, which have been calibrated to match experimental data. We compare the fluid properties predicted by the Peng-Robinson EOS with more specialized empirical equations of state developed specifically for CO2, H2S and CH4. We validate the predictions of this new simulator using experimental results of co-sequestration of CO2 and H2S in sand. We compare the speed of execution of a field scale simulation of CO2 sequestration using the Peng-Robinson EOS and the more specialized Span & Wagner equation of state, and demonstrate the impact of adding H2S to the injected CO2.

  5. Simulation study of pO2 distribution in induced tumour masses and normal tissues within a microcirculation environment.

    PubMed

    Li, Mao; Li, Yan; Wen, Peng Paul

    2014-01-01

    The biological microenvironment is interrupted when tumour masses are introduced because of the strong competition for oxygen. During the period of avascular growth of tumours, capillaries that existed play a crucial role in supplying oxygen to both tumourous and healthy cells. Due to limitations of oxygen supply from capillaries, healthy cells have to compete for oxygen with tumourous cells. In this study, an improved Krogh's cylinder model which is more realistic than the previously reported assumption that oxygen is homogeneously distributed in a microenvironment, is proposed to describe the process of the oxygen diffusion from a capillary to its surrounding environment. The capillary wall permeability is also taken into account. The simulation study is conducted and the results show that when tumour masses are implanted at the upstream part of a capillary and followed by normal tissues, the whole normal tissues suffer from hypoxia. In contrast, when normal tissues are ahead of tumour masses, their pO2 is sufficient. In both situations, the pO2 in the whole normal tissues drops significantly due to the axial diffusion at the interface of normal tissues and tumourous cells. As the existence of the axial oxygen diffusion cannot supply the whole tumour masses, only these tumourous cells that are near the interface can be partially supplied, and have a small chance to survive.

  6. A Mixture Rasch Model with a Covariate: A Simulation Study via Bayesian Markov Chain Monte Carlo Estimation

    ERIC Educational Resources Information Center

    Dai, Yunyun

    2013-01-01

    Mixtures of item response theory (IRT) models have been proposed as a technique to explore response patterns in test data related to cognitive strategies, instructional sensitivity, and differential item functioning (DIF). Estimation proves challenging due to difficulties in identification and questions of effect size needed to recover underlying…

  7. A Mixture Rasch Model with a Covariate: A Simulation Study via Bayesian Markov Chain Monte Carlo Estimation

    ERIC Educational Resources Information Center

    Dai, Yunyun

    2013-01-01

    Mixtures of item response theory (IRT) models have been proposed as a technique to explore response patterns in test data related to cognitive strategies, instructional sensitivity, and differential item functioning (DIF). Estimation proves challenging due to difficulties in identification and questions of effect size needed to recover underlying…

  8. How Well Does Growth Mixture Modeling Identify Heterogeneous Growth Trajectories? A Simulation Study Examining GMM's Performance Characteristics

    ERIC Educational Resources Information Center

    Peugh, James; Fan, Xitao

    2012-01-01

    Growth mixture modeling (GMM) has become a more popular statistical method for modeling population heterogeneity in longitudinal data, but the performance characteristics of GMM enumeration indexes in correctly identifying heterogeneous growth trajectories are largely unknown. Few empirical studies have addressed this issue. This study considered…

  9. Generating Non-normal Data for Simulation of Structural Equation Models Using Mattson's Method.

    ERIC Educational Resources Information Center

    Reinartz, Werner J.; Echambadi, Raj; Cin, Wynne W.

    2002-01-01

    Tested empirically the applicability of a method developed by S. Mattson for generating data on latent variables with controlled skewness and kurtosis of the observed variables. Monte Carlo simulation results suggest that Mattson's method appears to be a good approach to generate data with defined levels of skewness and kurtosis. (SLD)

  10. Identification of musical instruments by normal-hearing subjects listening through a cochlear-implant simulation

    NASA Astrophysics Data System (ADS)

    Reich, Rebecca D.; Eddington, Donald

    2002-05-01

    Signal processing in a cochlear implant (CI) is primarily designed to convey speech and environmental sounds, and can cause distortion of musical timbre. Systematic investigation of musical instrument identification through a CI has not yet revealed how timbre is affected by the implant's processing. In this experiment, the bandpass filtering, rectification, and low-pass filtering of an implant are simulated in MATLAB. Synthesized signals representing 12 common instruments, each performing a major scale, are processed by simulations using up to 8 analysis channels. The unprocessed recordings, together with the 8 simulation conditions for 12 instruments, are presented in random order to each of the subjects. The subject's task is to identify the instrument represented by each item. The subjects also subjectively score each item based on similarity and pleasantness. We anticipate performance using the simulation will be worse than the unprocessed condition because of the limited information delivered by the envelopes of the analysis channels. These results will be analyzed as a confusion matrix and provide a basis for contrasting the information used by subjects listening to the unprocessed and processed materials. Understanding these differences should aid in the development of new processing strategies to better represent music for cochlear implant users.

  11. Gene Expression Profile Analysis as a Prognostic Indicator of Normal Tissue Response to Simulated Space Radiations

    NASA Technical Reports Server (NTRS)

    Story, Michael; Stivers, David N.

    2004-01-01

    This project was funded as a pilot project to determine the feasibility of using gene expression profiles to characterize the response of human cells to exposure to particulate radiations such as those encountered in the spaceflight environment. We proposed to use microarray technology to examine the gene expression patterns of a bank of well-characterized human fibroblast cell cultures. These fibroblast cultures were derived from breast or head and neck cancer patients who exhibited normal, minimal, or severe normal tissue reactions following low LET radiation exposure via radiotherapy. Furthermore, determination of SF2 values from fibroblasts cultured from these individuals were predictive of risk for severe late reactions. We hypothesized that by determining the expression of thousands of genes we could identify gene expression patterns that reflect how normal tissues respond to high Z and energy (HZE) particles, that is, that there are molecular signatures for HZE exposures. We also hypothesized that individuals who are intrinsically radiosensitive may elicit a unique response. Because this was funded as a pilot project we focused our initial studies on logistics and appropriate experimental design, and then to test our hypothesis that there is a unique molecular response to specific particles, in this case C and Fe, for primary human skin fibroblasts.

  12. Composition Dependence of Dynamic Heterogeneity Time- and Length Scales in [Omim][BF4]/Water Binary Mixtures: Molecular Dynamics Simulation Study.

    PubMed

    Pal, Tamisra; Biswas, Ranjit

    2015-12-24

    Composition dependence of four-point dynamic susceptibilities, overlap functions, and other dynamic heterogeneity (DH) parameters have been investigated by using all-atom molecular dynamics simulations for aqueous solutions of the ionic liquid (IL), 1-octyl-3-methyl imidazolium tetrafluoroborate ([Omim][BF4]) covering the pure-to-pure range. Upon addition of water in the IL, the DH time scales become faster and the four-point dynamic susceptibility time scale softens. Evidences for jump motions for both water and ions have been found from the simulated single particle displacements that show strong deviation from Gaussian distribution. Estimated dynamic correlation length for water reflects effects of IL, whereas those for ions remain largely insensitive to the mixture composition. Simulated structural aspects and DH time scales provide microscopic explanations to the existing experimental observations from time-resolved fluorescence and Kerr spectroscopic measurements.

  13. Detection of fallen trees in ALS point clouds by learning the Normalized Cut similarity function from simulated samples

    NASA Astrophysics Data System (ADS)

    Polewski, P.; Yao, W.; Heurich, M.; Krzystek, P.; Stilla, U.

    2014-08-01

    Fallen trees participate in several important forest processes, which motivates the need for information about their spatial distribution in forest ecosystems. Several studies have shown that airborne LiDAR is a valuable tool for obtaining such information. In this paper, we propose an integrated method of detecting fallen trees from ALS point clouds based on merging small segments into entire fallen stems via the Normalized Cut algorithm. A new approach to specifying the segment similarity function for the clustering algorithm is introduced, where the attribute weights are learned from labeled data instead of being determined manually. We notice the relationship between Normalized Cut's similarity function and a class of regression models, which leads us to the idea of approximating the task of learning the similarity function with the simpler task of learning a classifier. Moreover, we set up a virtual fallen tree generation scheme to simulate complex forest scenarios with multiple overlapping fallen stems. The classifier trained on this simulated data yields a similarity function for Normalized Cut. Tests on two sample plots from the Bavarian Forest National Park with manually labeled reference data show that the trained function leads to high-quality segmentations. Our results indicate that the proposed data-driven approach can be a successful alternative to time consuming trial-and-error or grid search methods of finding good feature weights for graph cut algorithms. Also, the methodology can be generalized to other applications of graph cut clustering in remote sensing.

  14. Dangerous mixture of household detergents in an old-style toilet: a case report with simulation experiments of the working environment and warning of potential hazard relevant to the general environment.

    PubMed

    Minami, M; Katsumata, M; Miyake, K; Inagaki, H; Fan, X H; Kubota, H; Yamano, Y; Kimura, O

    1992-01-01

    A housewife cleaned toilet porcelain connected directly to a sewage storage tank with a mixture of cleaning agents; sodium hypochlorite (NaOCl) and hydrochloric acid (HCl) solutions. She complained of insomnia on the night after cleaning and suffered from severe metabolic acidosis with extremely low blood pH, PCO2 and bicarbonate values. She recovered from the acidosis after bicarbonate transfusion, plasmapheresis and plasma exchange. Permanent blindness ensued, however, from the third day after the event. These clinical symptoms suggested that the toxic substances responsible were chloramine and methyl chloride. Their generation was confirmed by in-vitro experiments, mixing NaOCl, HCl and pooled urine from normal people. In the simulation, the methyl chloride level far exceeded (100,000 ppm) the maximal allowable concentration recommended (ca 400 ppm) by the American Conference of Governmental Industrial Hygienists (ACGIH). Chloramine's toxic actions were confirmed using purified enzyme assay, and the inhibition of carbonic anhydrase and aldehyde dehydrogenase and the enhancement of superoxide dismutase activity were confirmed in neutral pH. The patient's clinical symptoms suggested that insomnia and permanent blindness seemed to be partly ascribable to chronic repetitive exposure to methyl chloride; catching a cold, drug intake and alcohol intake, in addition, precipitated the patient's visual loss. The possibility of this kind of intoxication with such a mixture of agents may lie latent in any situation where sewage or garbage are exposed to the open air.

  15. Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids

    SciTech Connect

    Gómez-González, Víctor; Docampo-Álvarez, Borja; Gallego, Luis J.; Varela, Luis M.; Lynden-Bell, Ruth M.

    2015-09-28

    We report a molecular dynamics study of the structure and single-particle dynamics of mixtures of a protic (ethylammonium nitrate) and an aprotic (1-butyl-3-methylimidazolium hexaflurophosphate [BMIM][PF{sub 6}]) room-temperature ionic liquids doped with magnesium and calcium salts with a common anion at 298.15 K and 1 atm. The solvation of these divalent cations in dense ionic environments is analyzed by means of apparent molar volumes of the mixtures, radial distribution functions, and coordination numbers. For the protic mixtures, the effect of salt concentration on the network of hydrogen bonds is also considered. Moreover, single-particle dynamics of the salt cations is studied by means of their velocity autocorrelation functions and vibrational densities of states, explicitly analyzing the influence of salt concentration, and cation charge and mass on these magnitudes. The effect of the valency of the salt cation on these properties is considered comparing the results with those for the corresponding mixtures with lithium salts. We found that the main structural and dynamic features of the local solvation of divalent cations in ionic liquids are similar to those of monovalent salts, with cations being localized in the polar nanoregions of the bulk mixture coordinated in monodentate and bidentate coordination modes by the [NO{sub 3}]{sup −} and [PF{sub 6}]{sup −} anions. However, stronger electrostatic correlations of these polar nanoregions than in mixtures with salts with monovalent cations are found. The vibrational modes of the ionic liquid (IL) are seen to be scarcely affected by the addition of the salt, and the effect of mass and charge on the vibrational densities of states of the dissolved cations is reported. Cation mass is seen to exert a deeper influence than charge on the low-frequency vibrational spectra, giving a red shift of the vibrational modes and a virtual suppression of the higher energy vibrational modes for the heavier Ca{sup 2

  16. Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids

    NASA Astrophysics Data System (ADS)

    Gómez-González, Víctor; Docampo-Álvarez, Borja; Cabeza, Oscar; Fedorov, Maxim; Lynden-Bell, Ruth M.; Gallego, Luis J.; Varela, Luis M.

    2015-09-01

    We report a molecular dynamics study of the structure and single-particle dynamics of mixtures of a protic (ethylammonium nitrate) and an aprotic (1-butyl-3-methylimidazolium hexaflurophosphate [BMIM][PF6]) room-temperature ionic liquids doped with magnesium and calcium salts with a common anion at 298.15 K and 1 atm. The solvation of these divalent cations in dense ionic environments is analyzed by means of apparent molar volumes of the mixtures, radial distribution functions, and coordination numbers. For the protic mixtures, the effect of salt concentration on the network of hydrogen bonds is also considered. Moreover, single-particle dynamics of the salt cations is studied by means of their velocity autocorrelation functions and vibrational densities of states, explicitly analyzing the influence of salt concentration, and cation charge and mass on these magnitudes. The effect of the valency of the salt cation on these properties is considered comparing the results with those for the corresponding mixtures with lithium salts. We found that the main structural and dynamic features of the local solvation of divalent cations in ionic liquids are similar to those of monovalent salts, with cations being localized in the polar nanoregions of the bulk mixture coordinated in monodentate and bidentate coordination modes by the [NO3]- and [PF6]- anions. However, stronger electrostatic correlations of these polar nanoregions than in mixtures with salts with monovalent cations are found. The vibrational modes of the ionic liquid (IL) are seen to be scarcely affected by the addition of the salt, and the effect of mass and charge on the vibrational densities of states of the dissolved cations is reported. Cation mass is seen to exert a deeper influence than charge on the low-frequency vibrational spectra, giving a red shift of the vibrational modes and a virtual suppression of the higher energy vibrational modes for the heavier Ca2+ cations. No qualitative difference with

  17. Molecular dynamics simulations of the structure and single-particle dynamics of mixtures of divalent salts and ionic liquids.

    PubMed

    Gómez-González, Víctor; Docampo-Álvarez, Borja; Cabeza, Oscar; Fedorov, Maxim; Lynden-Bell, Ruth M; Gallego, Luis J; Varela, Luis M

    2015-09-28

    We report a molecular dynamics study of the structure and single-particle dynamics of mixtures of a protic (ethylammonium nitrate) and an aprotic (1-butyl-3-methylimidazolium hexaflurophosphate [BMIM][PF6]) room-temperature ionic liquids doped with magnesium and calcium salts with a common anion at 298.15 K and 1 atm. The solvation of these divalent cations in dense ionic environments is analyzed by means of apparent molar volumes of the mixtures, radial distribution functions, and coordination numbers. For the protic mixtures, the effect of salt concentration on the network of hydrogen bonds is also considered. Moreover, single-particle dynamics of the salt cations is studied by means of their velocity autocorrelation functions and vibrational densities of states, explicitly analyzing the influence of salt concentration, and cation charge and mass on these magnitudes. The effect of the valency of the salt cation on these properties is considered comparing the results with those for the corresponding mixtures with lithium salts. We found that the main structural and dynamic features of the local solvation of divalent cations in ionic liquids are similar to those of monovalent salts, with cations being localized in the polar nanoregions of the bulk mixture coordinated in monodentate and bidentate coordination modes by the [NO3](-) and [PF6](-) anions. However, stronger electrostatic correlations of these polar nanoregions than in mixtures with salts with monovalent cations are found. The vibrational modes of the ionic liquid (IL) are seen to be scarcely affected by the addition of the salt, and the effect of mass and charge on the vibrational densities of states of the dissolved cations is reported. Cation mass is seen to exert a deeper influence than charge on the low-frequency vibrational spectra, giving a red shift of the vibrational modes and a virtual suppression of the higher energy vibrational modes for the heavier Ca(2+) cations. No qualitative

  18. Air Distribution Effectiveness for Residential Mechanical Ventilation: Simulation and Comparison of Normalized Exposures

    SciTech Connect

    Petithuguenin, T.D.P.; Sherman, M.H.

    2009-05-01

    The purpose of ventilation is to dilute indoor contaminants that an occupant is exposed to. Even when providing the same nominal rate of outdoor air, different ventilation systems may distribute air in different ways, affecting occupants' exposure to household contaminants. Exposure ultimately depends on the home being considered, on source disposition and strength, on occupants' behavior, on the ventilation strategy, and on operation of forced air heating and cooling systems. In any multi-zone environment dilution rates and source strengths may be different in every zone and change in time, resulting in exposure being tied to occupancy patterns.This paper will report on simulations that compare ventilation systems by assessing their impact on exposure by examining common house geometries, contaminant generation profiles, and occupancy scenarios. These simulations take into account the unsteady, occupancy-tied aspect of ventilation such as bathroom and kitchen exhaust fans. As most US homes have central HVAC systems, the simulation results will be used to make appropriate recommendations and adjustments for distribution and mixing to residential ventilation standards such as ASHRAE Standard 62.2.This paper will report on work being done to model multizone airflow systems that are unsteady and elaborate the concept of distribution matrix. It will examine several metrics for evaluating the effect of air distribution on exposure to pollutants, based on previous work by Sherman et al. (2006).

  19. In vitro cardiovascular system emulator (bioreactor) for the simulation of normal and diseased conditions with and without mechanical circulatory support.

    PubMed

    Ruiz, Paula; Rezaienia, Mohammad Amin; Rahideh, Akbar; Keeble, Thomas R; Rothman, Martin T; Korakianitis, Theodosios

    2013-06-01

    This article presents a new device designed to simulate in vitro flow rates, pressures, and other parameters representing normal and diseased conditions of the human cardiovascular system. Such devices are sometimes called bioreactors or "mock" simulator of cardiovascular loops (SCVLs) in literature. Most SCVLs simulate the systemic circulation only and have inherent limitations in studying the interaction of left and right sides of circulation. Those SCVLs that include both left and right sides of the circulation utilize header reservoirs simulating cycles with constant atrial pressures. The SCVL described in this article includes models for all four chambers of the heart, and the systemic and pulmonary circulation loops. Each heart chamber is accurately activated by a separate linear motor to simulate the suction and ejection stages, thus capturing important features in the perfusion waveforms. Four mechanical heart valves corresponding to mitral, pulmonary, tricuspid, and aortic are used to control the desired unidirectional flow. This SCVL can emulate different physiological and pathological conditions of the human cardiovascular system by controlling the different parameters of blood circulation through the vascular tree (mainly the resistance, compliance, and elastance of the heart chambers). In this study, four cases were simulated: healthy, congestive heart failure, left ventricular diastolic dysfunction conditions, and left ventricular dysfunction with the addition of a mechanical circulatory support (MCS) device. Hemodynamic parameters including resistance, pressure, and flow have been investigated at aortic sinus, carotid artery, and pulmonary artery, respectively. The addition of an MCS device resulted in a significant reduction in mean blood pressure and re-establishment of cardiac output. In all cases, the experimental results are compared with human physiology and numerical simulations. The results show the capability of the SCVL to replicate various

  20. Non-monotonic dynamics of water in its binary mixture with 1,2-dimethoxy ethane: A combined THz spectroscopic and MD simulation study

    NASA Astrophysics Data System (ADS)

    Das Mahanta, Debasish; Patra, Animesh; Samanta, Nirnay; Luong, Trung Quan; Mukherjee, Biswaroop; Mitra, Rajib Kumar

    2016-10-01

    A combined experimental (mid- and far-infrared FTIR spectroscopy and THz time domain spectroscopy (TTDS) (0.3-1.6 THz)) and molecular dynamics (MD) simulation technique are used to understand the evolution of the structure and dynamics of water in its binary mixture with 1,2-dimethoxy ethane (DME) over the entire concentration range. The cooperative hydrogen bond dynamics of water obtained from Debye relaxation of TTDS data reveals a non-monotonous behaviour in which the collective dynamics is much faster in the low Xw region (where Xw is the mole fraction of water in the mixture), whereas in Xw ˜ 0.8 region, the dynamics gets slower than that of pure water. The concentration dependence of the reorientation times of water, calculated from the MD simulations, also captures this non-monotonous character. The MD simulation trajectories reveal presence of large amplitude angular jumps, which dominate the orientational relaxation. We rationalize the non-monotonous, concentration dependent orientational dynamics by identifying two different physical mechanisms which operate at high and low water concentration regimes.

  1. Solvation Structure of Imidazolium Cation in Mixtures of [C4mim][TFSA] Ionic Liquid and Diglyme by NMR Measurements and MD Simulations.

    PubMed

    Shimomura, Takuya; Kodama, Daisuke; Kanakubo, Mitsuhiro; Tsuzuki, Seiji

    2017-04-06

    Interactions of 1-butyl-3-methylimidazolium cation ([C4mim](+)) with bis(trifluoromethanesulfonyl)amide anion ([TFSA](-)) and diethyleneglycol dimethyl ether (diglyme) in mixtures of [C4mim][TFSA] ionic liquid and diglyme have been investigated using (1)H and (13)C NMR spectroscopy and molecular dynamics (MD) simulations. The results of NMR chemical shift measurements and MD simulations showed that the diglyme oxygen atoms have contact with the imidazolium hydrogen atoms of [C4mim](+) in the mixtures. The contact between the hydrogen atoms of imidazolium and the oxygen atoms of [TFSA](-) remains even when the diglyme mole fraction (xdiglyme) increases up to 0.9. However, the coordination numbers of the hydrogen atoms of [C4mim](+) with oxygen atoms of diglyme increase with xdiglyme. The [TFSA](-) anions around [C4mim](+) are not completely replaced by diglyme even at xdiglyme > 0.9. The MD simulations revealed that the diglymes also have contact with the butyl group of [C4mim](+). The methyl groups of diglyme prefer to have contact with the terminal methyl group of the butyl group, whereas the diglyme oxygen atoms prefer to have contact with the methylene group connected to the imidazolium ring of [C4mim](+).

  2. Table and charts of equilibrium normal-shock properties for hydrogen-helium mixtures with velocities to 70 km/sec. Volume 1: 0.95 H2-0.05 He (by volume)

    NASA Technical Reports Server (NTRS)

    Miller, C. G., III; Wilder, S. E.

    1976-01-01

    Equilibrium thermodynamic and flow properties are presented in tabulated and graphical form for moving, standing, and reflected normal shock waves into hydrogen-helium mixtures representative of postulated outer planet atmospheres. These results are presented in four volumes and the volmetric compositions of the mixtures are 0.95H2-0.05He in Volume 1, 0.90H2-0.10He in Volume 2, 0.85H2-0.15He in Volume 3, and 0.75H2-0.25He in Volume 4. Properties include pressure, temperature, density, enthalpy, speed of sound, entropy, molecular-weight ratio, isentropic exponent, velocity, and species mole fractions. Incident (moving) shock velocities are varied from 4 to 70 km/sec for a range of initial pressure of 5 N/sq m to 100 kN/sq m. Results are applicable to shock-tube flows and for determining flow conditions behind the normal portion of the bow shock about a blunt body at high velocities in postulated outer planet atmospheres. The document is a revised version of the original edition of NASA SP-3085 published in 1974.

  3. Computer simulation analysis of normal and abnormal development of the mammalian diaphragm

    PubMed Central

    Fisher, Jason C; Bodenstein, Lawrence

    2006-01-01

    Background Congenital diaphragmatic hernia (CDH) is a birth defect with significant morbidity and mortality. Knowledge of diaphragm morphogenesis and the aberrations leading to CDH is limited. Although classical embryologists described the diaphragm as arising from the septum transversum, pleuroperitoneal folds (PPF), esophageal mesentery and body wall, animal studies suggest that the PPF is the major, if not sole, contributor to the muscular diaphragm. Recently, a posterior defect in the PPF has been identified when the teratogen nitrofen is used to induce CDH in fetal rodents. We describe use of a cell-based computer modeling system (Nudge++™) to study diaphragm morphogenesis. Methods and results Key diaphragmatic structures were digitized from transverse serial sections of paraffin-embedded mouse embryos at embryonic days 11.5 and 13. Structure boundaries and simulated cells were combined in the Nudge++™ software. Model cells were assigned putative behavioral programs, and these programs were progressively modified to produce a diaphragm consistent with the observed anatomy in rodents. Homology between our model and recent anatomical observations occurred under the following simulation conditions: (1) cell mitoses are restricted to the edge of growing tissue; (2) cells near the chest wall remain mitotically active; (3) mitotically active non-edge cells migrate toward the chest wall; and (4) movement direction depends on clonal differentiation between anterior and posterior PPF cells. Conclusion With the PPF as the sole source of mitotic cells, an early defect in the PPF evolves into a posteromedial diaphragm defect, similar to that of the rodent nitrofen CDH model. A posterolateral defect, as occurs in human CDH, would be more readily recreated by invoking other cellular contributions. Our results suggest that recent reports of PPF-dominated diaphragm morphogenesis in the rodent may not be strictly applicable to man. The ability to recreate a CDH defect

  4. Size evolution of normal and compact galaxies in the EAGLE simulation

    NASA Astrophysics Data System (ADS)

    Furlong, M.; Bower, R. G.; Crain, R. A.; Schaye, J.; Theuns, T.; Trayford, J. W.; Qu, Y.; Schaller, M.; Berthet, M.; Helly, J. C.

    2017-02-01

    We present the evolution of galaxy sizes, from redshift 2 to 0, for actively star forming and passive galaxies in the cosmological hydrodynamical 1003 cMpc3 simulation of the EAGLE project. We find that the sizes increase with stellar mass, but that the relation weakens with increasing redshift. Separating galaxies by their star formation activity, we find that passive galaxies are typically smaller than active galaxies at a fixed stellar mass. These trends are consistent with those found in observations and the level of agreement between the predicted and observed size-mass relations is of the order of 0.1 dex for z < 1 and 0.2-0.3 dex from redshift 1 to 2. We use the simulation to compare the evolution of individual galaxies with that of the population as a whole. While the evolution of the size-stellar mass relation for active galaxies provides a good proxy for the evolution of individual galaxies, the evolution of individual passive galaxies is not well represented by the observed size-mass relation due to the evolving number density of passive galaxies. Observations of z ˜ 2 galaxies have revealed an abundance of massive red compact galaxies, which depletes below z ˜ 1. We find that a similar population forms naturally in the simulation. Comparing these galaxies with their z = 0 descendants, we find that all compact galaxies grow in size due to the high-redshift stars migrating outwards. Approximately 60 per cent of the compact galaxies increase in size further due to renewed star formation and/or mergers.

  5. The zoom lens of attention: Simulating shuffled versus normal text reading using the SWIFT model

    PubMed Central

    Schad, Daniel J.; Engbert, Ralf

    2012-01-01

    Assumptions on the allocation of attention during reading are crucial for theoretical models of eye guidance. The zoom lens model of attention postulates that attentional deployment can vary from a sharp focus to a broad window. The model is closely related to the foveal load hypothesis, i.e., the assumption that the perceptual span is modulated by the difficulty of the fixated word. However, these important theoretical concepts for cognitive research have not been tested quantitatively in eye movement models. Here we show that the zoom lens model, implemented in the SWIFT model of saccade generation, captures many important patterns of eye movements. We compared the model's performance to experimental data from normal and shuffled text reading. Our results demonstrate that the zoom lens of attention might be an important concept for eye movement control in reading. PMID:22754295

  6. The zoom lens of attention: Simulating shuffled versus normal text reading using the SWIFT model.

    PubMed

    Schad, Daniel J; Engbert, Ralf

    2012-04-01

    Assumptions on the allocation of attention during reading are crucial for theoretical models of eye guidance. The zoom lens model of attention postulates that attentional deployment can vary from a sharp focus to a broad window. The model is closely related to the foveal load hypothesis, i.e., the assumption that the perceptual span is modulated by the difficulty of the fixated word. However, these important theoretical concepts for cognitive research have not been tested quantitatively in eye movement models. Here we show that the zoom lens model, implemented in the SWIFT model of saccade generation, captures many important patterns of eye movements. We compared the model's performance to experimental data from normal and shuffled text reading. Our results demonstrate that the zoom lens of attention might be an important concept for eye movement control in reading.

  7. "Partial Panel" Operator Training: Advanced Simulator Training to Enhance Situational Awareness in Off-Normal Situations

    SciTech Connect

    Dagle, Jeffery E.

    2006-06-01

    On August 14, 2003, the largest blackout in the history of the North American electricity grid occurred. The four root causes identified by the blackout investigation team were inadequate system understanding, inadequate situational awareness, inadequate tree trimming, and inadequate reliability coordinator diagnostic support. Three of these four root causes can be attributed to deficiencies in training, communication, and the tools used by the control room operators. Using the issues revealed in the August 14, 2003 blackout, and addressing concerns associated with the security of control systems, the Pacific Northwest National Laboratory (PNNL) developed a hands-on training curriculum that utilizes a dispatcher training simulator to evoke loss of situational awareness by the dispatcher. PNNL performed novel changes to the dispatcher training software in order to accomplish this training. This presentation will describe a vision for a future training environment that will incorporate hands-on training with a dispatcher training simulator in a realistic environment to train operators to recognize and respond to cyber security issues associated with their control systems.

  8. Molecular Dynamic Simulation Insights into the Normal State and Restoration of p53 Function

    PubMed Central

    Fu, Ting; Min, Hanyi; Xu, Yong; Chen, Jianzhong; Li, Guohui

    2012-01-01

    As a tumor suppressor protein, p53 plays a crucial role in the cell cycle and in cancer prevention. Almost 50 percent of all human malignant tumors are closely related to a deletion or mutation in p53. The activity of p53 is inhibited by over-active celluar antagonists, especially by the over-expression of the negative regulators MDM2 and MDMX. Protein-protein interactions, or post-translational modifications of the C-terminal negative regulatory domain of p53, also regulate its tumor suppressor activity. Restoration of p53 function through peptide and small molecular inhibitors has become a promising strategy for novel anti-cancer drug design and development. Molecular dynamics simulations have been extensively applied to investigate the conformation changes of p53 induced by protein-protein interactions and protein-ligand interactions, including peptide and small molecular inhibitors. This review focuses on the latest MD simulation research, to provide an overview of the current understanding of interactions between p53 and its partners at an atomic level. PMID:22949826

  9. Elastic-wave propagation and site amplification in the Salt Lake Valley, Utah, from simulated normal faulting earthquakes

    USGS Publications Warehouse

    Benz, H.M.; Smith, R.B.

    1988-01-01

    The two-dimensional seismic response of the Salt Lake valley to near- and far-field earthquakes has been investigated from simulations of vertically incident plane waves and from normal-faulting earthquakes generated on the basin-bounding Wasatch fault. The plane-wave simulations were compared with observed site amplifications in the Salt Lake valley, based on seismic recordings from nuclear explosions in southern Nevada, that show 10 times greater amplification with the basin than measured values on hard-rock sites. Synthetic seismograms suggest that in the frequency band 0.3 to 1.5 Hz at least one-half the site amplitication can be attributed to the impedance contrast between the basin sediments and higher velocity basement rocks. -from Authors

  10. Detailed Simulations of Shock-Bifurcation and Ignition of an Argon-diluted Hydrogen/Oxygen Mixture in a Shock Tube

    SciTech Connect

    Ihme, Matthias; Sun, Yong; Deiterding, Ralf

    2013-01-01

    Detailed simulations of the bifurcation and ignition of an Argon-diluted Hydrogen/Oxygen mixture in the two-stage weak ignition regime are performed. An adaptive mesh-refinement (AMR) technique is employed to resolve all relevant physical scales that are associated with the viscous boundary-layer, the reaction front, and the shock-wave. A high-order hybrid WENO/central-differencing method is used as spatial discretization scheme, and a detailed chemical mechanism is employed to describe the combustion of the H2/O2 mixture. The operating conditions considered in this study are p = 5 bar and T = 1100 K, and fall in the third explosion limit. The computations show that the mixing of the thermally stratified fluid, carrying different momentum and enthalpy, introduces inhomogeneities in the core-region behind the reflected shock. These inhomogeneities act as localized ignition kernels. During the induction period, these kernels slowly expand and eventually transition to a detonation wave that rapidly consumes the unburned mixture.In competition with this detonation wave are the presence of secondary ignition kernels that appear in the unreacted core-region between reflected shock and detonation wave.

  11. Effect of potassium depletion in normal males - An Apollo 15 simulation

    NASA Technical Reports Server (NTRS)

    Hyatt, K. H.; Hulley, S. B.; Vogel, J. M.; Spears, C. P.; Johnson, P. C.; Hoffler, G. W.; Rambaut, P. C.; Rummel, J. A.; Huntoon, C.

    1975-01-01

    In the course of Apollo 15, physiologic abnormalities, manifested by ectopic activity on the ECG and unusual alterations in exercise tolerance, occurred in the crew of the Lunar Excursion Module. These were associated with decreases in total body potassium, measured by K-42, of 10% and 15%. The possibility of inadequate potassium (K+) intake existed. A simulation study was performed prior to Apollo 16, corresponding in duration to Apollo 15. Subjects endured the same sleep aberrations and caloric expenditure as the Apollo 15 astronauts. Subjects consumed a diet containing only 15 mEq/d of K+ during the entire 12 days of absolute bedrest. Study implications and reasons for discrepancies between K+ loss measured by balance techniques and K-42 are reviewed.

  12. State-specific simulation of oxygen vibrational excitation and dissociation behind a normal shock

    NASA Astrophysics Data System (ADS)

    Hao, Jiaao; Wang, Jingying; Lee, Chunhian

    2017-08-01

    A complete vibration-vibration-translation (V-V-T) bound-bound transitions rates database for O2-O2 collisions is generated using the forced harmonic oscillator (FHO) model with temperature range between 1000 and 20,000 K. The postshock process of oxygen vibrational excitation and dissociation is simulated by solving the system of master equations coupled with the one-dimensional compressible flow equations. The results agree well with existing shock tube data. The state-specific calculations show that inclusion of pure vibration-vibration (V-V) processes could reduce the discrepancy with experimental data and the quasi-steady-state (QSS) approximation is valid when dissociation starts to dominate.

  13. Effect of potassium depletion in normal males - An Apollo 15 simulation

    NASA Technical Reports Server (NTRS)

    Hyatt, K. H.; Hulley, S. B.; Vogel, J. M.; Spears, C. P.; Johnson, P. C.; Hoffler, G. W.; Rambaut, P. C.; Rummel, J. A.; Huntoon, C.

    1975-01-01

    In the course of Apollo 15, physiologic abnormalities, manifested by ectopic activity on the ECG and unusual alterations in exercise tolerance, occurred in the crew of the Lunar Excursion Module. These were associated with decreases in total body potassium, measured by K-42, of 10% and 15%. The possibility of inadequate potassium (K+) intake existed. A simulation study was performed prior to Apollo 16, corresponding in duration to Apollo 15. Subjects endured the same sleep aberrations and caloric expenditure as the Apollo 15 astronauts. Subjects consumed a diet containing only 15 mEq/d of K+ during the entire 12 days of absolute bedrest. Study implications and reasons for discrepancies between K+ loss measured by balance techniques and K-42 are reviewed.

  14. Mixture Factor Analysis for Approximating a Nonnormally Distributed Continuous Latent Factor with Continuous and Dichotomous Observed Variables

    ERIC Educational Resources Information Center

    Wall, Melanie M.; Guo, Jia; Amemiya, Yasuo

    2012-01-01

    Mixture factor analysis is examined as a means of flexibly estimating nonnormally distributed continuous latent factors in the presence of both continuous and dichotomous observed variables. A simulation study compares mixture factor analysis with normal maximum likelihood (ML) latent factor modeling. Different results emerge for continuous versus…

  15. Mixture Factor Analysis for Approximating a Nonnormally Distributed Continuous Latent Factor with Continuous and Dichotomous Observed Variables

    ERIC Educational Resources Information Center

    Wall, Melanie M.; Guo, Jia; Amemiya, Yasuo

    2012-01-01

    Mixture factor analysis is examined as a means of flexibly estimating nonnormally distributed continuous latent factors in the presence of both continuous and dichotomous observed variables. A simulation study compares mixture factor analysis with normal maximum likelihood (ML) latent factor modeling. Different results emerge for continuous versus…

  16. Detoxification and decolorization of a simulated textile dye mixture by phytoremediation using Petunia grandiflora and, Gailardia grandiflora: a plant-plant consortial strategy.

    PubMed

    Watharkar, Anuprita D; Jadhav, Jyoti P

    2014-05-01

    In vitro grown Petunia grandiflora and Gaillardia grandiflora plantlets showed 76 percent and 62 percent American Dye Manufacturers Institute value (color) removal from a simulated dyes mixture within 36h respectively whereas their consortium gave 94 percent decolorization. P. grandiflora, G. grandiflora and their consortium could reduce BOD by 44 percent, 31 percent and, 69 percent and COD by 58 percent, 37 percent and 73 percent respectively. Individually, root cells of P. grandiflora showed 74 and 24 percent induction in the activities of veratryl alcohol oxidase and laccase respectively; whereas G. grandiflora root cells showed 379 percent, 142 percent and 77 percent induction in the activities of tyrosinase, riboflavin reductase and lignin peroxidase respectively. In the consortium set, entirely a different enzymatic pattern was observed, where P. grandiflora root cells showed 231 percent, 12 percent and 65 percent induction in the activities of veratryl alcohol oxidase, laccase and 2, 6-dichlorophenol-indophenol reductase respectively, while G. grandiflora root cells gave 300 percent, 160 percent, 79 percent and 55 percent inductions in the activities of lignin peroxidase, riboflavin reductase, tyrosinase and laccase respectively. Because of the synergistic effect of the enzymes from both the plants, the consortium was found to be more effective for the degradation of dyes from the mixture. Preferential dye removal was confirmed by analyzing metabolites of treated dye mixture using UV-vis spectroscopy, FTIR and biotransformation was visualized using HPTLC. Metabolites formed after the degradation of dyes revealed the reduced cytogenotoxicity on Allium cepa roots cells when compared with untreated dye mixture solution. Phytotoxicity study exhibited the less toxic nature of the metabolites.

  17. Comparison of Ejecta Distributions from Normal Incident Hypervelocity Impact on Lunar Regolith Simulant

    NASA Technical Reports Server (NTRS)

    Edwards, David L.; Cooke, William; Scruggs, Rob; Moser, Danielle E.

    2008-01-01

    The National Aeronautics and Space Administration (NASA) is progressing toward long-term lunar habitation. Critical to the design of a lunar habitat is an understanding of the lunar surface environment; of specific importance is the primary meteoroid and subsequent ejecta environment. The document, NASA SP-8013, was developed for the Apollo program and is the latest definition of the ejecta environment. There is concern that NASA SP-8013 may over-estimate the lunar ejecta environment. NASA's Meteoroid Environment Office (MEO) has initiated several tasks to improve the accuracy of our understanding of the lunar surface ejecta environment. This paper reports the results of experiments on projectile impact into powered pumice and unconsolidated JSC-1A Lunar Mare Regolith stimulant (JSC-1A) targets. The Ames Vertical Gun Range (AVGR) was used to accelerate projectiles to velocities in excess of 5 km/s and impact the targets at normal incidence. The ejected particles were detected by thin aluminum foil targets placed around the impact site and angular distributions were determined for ejecta. Comparison of ejecta angular distribution with previous works will be presented. A simplistic technique to characterize the ejected particles was formulated and improvements to this technique will be discussed for implementation in future tests.

  18. Numerical simulation of the stress distribution in a coal mine caused by a normal fault

    NASA Astrophysics Data System (ADS)

    Zhang, Hongmei; Wu, Jiwen; Zhai, Xiaorong

    2017-06-01

    Luling coal mine was used for research using FLAC3D software to analyze the stress distribution characteristics of the two sides of a normal fault zone with two different working face models. The working faces were, respectively, on the hanging wall and the foot wall; the two directions of mining were directed to the fault. The stress distributions were different across the fault. The stress was concentrated and the influenced range of stress was gradually larger while the working face was located on the hanging wall. The fault zone played a negative effect to the stress transmission. Obviously, the fault prevented stress transmission, the stress concentrated on the fault zone and the hanging wall. In the second model, the stress on the two sides decreased at first, but then increased continuing to transmit to the hanging wall. The concentrated stress in the fault zone decreased and the stress transmission was obvious. Because of this, the result could be used to minimize roadway damage and lengthen the time available for coal mining by careful design of the roadway and working face.

  19. Gas-phase detonation propagation in mixture composition gradients.

    PubMed

    Kessler, D A; Gamezo, V N; Oran, E S

    2012-02-13

    The propagation of detonations through several fuel-air mixtures with spatially varying fuel concentrations is examined numerically. The detonations propagate through two-dimensional channels, inside of which the gradient of mixture composition is oriented normal to the direction of propagation. The simulations are performed using a two-component, single-step reaction model calibrated so that one-dimensional detonation properties of model low- and high-activation-energy mixtures are similar to those observed in a typical hydrocarbon-air mixture. In the low-activation-energy mixture, the reaction zone structure is complex, consisting of curved fuel-lean and fuel-rich detonations near the line of stoichiometry that transition to decoupled shocks and turbulent deflagrations near the channel walls where the mixture is extremely fuel-lean or fuel-rich. Reactants that are not consumed by the leading detonation combine downstream and burn in a diffusion flame. Detonation cells produced by the unstable reaction front vary in size across the channel, growing larger away from the line of stoichiometry. As the size of the channel decreases relative to the size of a detonation cell, the effect of the mixture composition gradient is lessened and cells of similar sizes form. In the high-activation-energy mixture, detonations propagate more slowly as the magnitude of the mixture composition gradient is increased and can be quenched in a large enough gradient.

  20. Effect of potassium depletion in normal males: an Apollo 15 simulation.

    PubMed

    Hyatt, K H; Johnson, P C; Hoffler, G W; Rambaut, P C; Rummel, J A; Hulley, S B; Vogel, J M; Huntoon, C; Spears, C P

    1975-01-01

    In the course of Apollo 15, physiologic abnormalities, manifested by ectopic activity on the ECG and unusual alterations in excerise tolerance, occurred in the crew of the Lunar Excursion Module. These were associated with decreases in total body potassium, measured by 42K, of 10% and 15%. The possibility of inadequate potassium (K plus) intake existed. A simulation study was performed prior to Apollo 16, corresponding in duration to Apollo 15. Subjects endured the same sleep aberrations and caloric expenditure as the Apollo 15 astronauts. Subjects consumed a diet containing only 15 mEq/d of K plus during the entire 12 d of absolute bedrest. ECG was continuously monitored, body fluid compartments and total body K plus were measured at intervals by radionuclide methods, electrolyte balance was determined daily, and excercise and orthostatic tolerances were determined prior to and after bedrest. In spite of decreases in total body K plus measured by 42K of 14.5% and 10.5%, and by potassium balances of 3.3% and 6.5%, respectively, neither of the two subjects developed symptomatic hypokalemia. Minor ECG abnormalities were noted in one subject. Orthostatic and exercise tolerance showed only those changes expected as a result of bedrest. Muscle strength was unaffected. Study implications and reasons for discrepancies between K plus loss measured by balance techniques and 42K are reviewed.

  1. Variations in normal color vision. V. Simulations of adaptation to natural color environments.

    PubMed

    Juricevic, Igor; Webster, Michael A

    2009-01-01

    Modern accounts of color appearance differ in whether they assume that the perceptual primaries (e.g., white and the unique hues of red, green, blue, and yellow) correspond to unique states determined by the spectral sensitivities of the observer or by the spectral statistics of the environment. We examined the interaction between observers and their environments by asking how color perception should vary if appearance depends on fixed responses in a set of color channels, when the sensitivities of these channels are adapted in plausible ways to different environments. Adaptation was modeled as gain changes in the cones and in multiple postreceptoral channels tuned to different directions in color-luminance space. Gains were adjusted so that the average channel responses were equated across two environments or for the same environment during different seasons, based on sets of natural outdoor scenes (Webster et al., 2007). Because of adaptation, even observers with a shared underlying physiology should perceive color in significantly and systematically different ways when they are exposed to and thus adapted by different contexts. These include differences in achromatic settings (owing to variations in the average chromaticity of locations) and differences in perceived hue (because of differences in scene contrasts). Modeling these changes provides a way of simulating how colors might be experienced by individuals in different color environments and provides a measure of how much color appearance might be modulated for a given observer by variations in the environment.

  2. Comparing normal walking and compensated walking: their stability and perturbation resistance. A simulation study.

    PubMed

    Yu, W; Ikemoto, Y; Acharya, R; Unoue, J

    2010-01-01

    People usually develop different kinds of compensated gait in response to local function deficits, such as muscle weakness, spasticity in specific muscle groups, or joint stiffness, in order to overcome the falling risk factors. Compensated walking has been analysed empirically in the impaired gait analysis area. However, the compensation could be identified spatially and temporally. The stability and perturbation resistance of compensated walking have not been analysed quantitatively. In this research, a biomimetic human walking simulator was employed to model one individual paraplegic subject with plantarflexor spasticity. The pes equinus was expressed by biasing the outputs of plantarflexor neurons corresponding to the spastic muscles. Then, the compensatory mechanism was explored by adjusting the outputs of the other muscles. It was shown that this approach can be used for quantitative analysis of the spastic gait and compensated walking. Thus, this research can improve the understanding of the behaviour of compensated walking, bringing insights not only for building useful walking assist systems with high safety but also for designing effective rehabilitation interventions.

  3. Statics and dynamics of colloid-polymer mixtures near their critical point of phase separation: A computer simulation study of a continuous Asakura-Oosawa model.

    PubMed

    Zausch, Jochen; Virnau, Peter; Binder, Kurt; Horbach, Jürgen; Vink, Richard L

    2009-02-14

    We propose a new coarse-grained model for the description of liquid-vapor phase separation of colloid-polymer mixtures. The hard-sphere repulsion between colloids, and between colloids and polymers, which is used in the well-known Asakura-Oosawa (AO) model, is replaced with Weeks-Chandler-Andersen potentials. Similarly, a soft potential of height comparable to thermal energy is used for the polymer-polymer interaction, rather than treating polymers as ideal gas particles. It is shown by grand-canonical Monte Carlo simulations that this model leads to a coexistence curve that almost coincides with that of the AO model and that the Ising critical behavior of static quantities is reproduced. Then the main advantage of the model is exploited-its suitability for Molecular Dynamics simulations-to study the dynamics of mean square displacements of the particles, transport coefficients such as the self-diffusion and interdiffusion coefficients, and dynamic structure factors. While the self-diffusion of polymers increases slightly when the critical point is approached, the self-diffusion of colloids decreases and at criticality the colloid self-diffusion coefficient is about a factor of 10 smaller than that of the polymers. Critical slowing down of interdiffusion is observed, which is qualitatively similar to symmetric binary Lennard-Jones mixtures, for which no dynamic asymmetry of self-diffusion coefficients occurs.

  4. Characteristics of surface-wave plasma with air-simulated N2 O2 gas mixture for low-temperature sterilization

    NASA Astrophysics Data System (ADS)

    Xu, L.; Nonaka, H.; Zhou, H. Y.; Ogino, A.; Nagata, T.; Koide, Y.; Nanko, S.; Kurawaki, I.; Nagatsu, M.

    2007-02-01

    Sterilization experiments using low-pressure air discharge plasma sustained by the 2.45 GHz surface-wave have been carried out. Geobacillus stearothermoplilus spores having a population of 3.0 × 106 were sterilized for only 3 min using air-simulated N2-O2 mixture gas discharge plasma, faster than the cases of pure O2 or pure N2 discharge plasmas. From the SEM analysis of plasma-irradiated spores and optical emission spectroscopy measurements of the plasmas, it has been found that the possible sterilization mechanisms of air-simulated plasma are the chemical etching effect due to the oxygen radicals and UV emission from the N2 molecules and NO radicals in the wavelength range 200-400 nm. Experiment suggested that UV emission in the wavelength range less than 200 nm might not be significant in the sterilization. The UV intensity at 237.0 nm originated from the NO γ system (A 2Σ+ → X 2Π) in N2-O2 plasma as a function of the O2 percentage added to N2-O2 mixture gas has been investigated. It achieved its maximum value when the O2 percentage was roughly 10-20%. This result suggests that air can be used as a discharge gas for sterilization, and indeed we have confirmed a rapid sterilization with the actual air discharge at a sample temperature of less than 65 °C.

  5. Gating mechanism of a P2X4 receptor developed from normal mode analysis and molecular dynamics simulations.

    PubMed

    Du, Juan; Dong, Hao; Zhou, Huan-Xiang

    2012-03-13

    P2X receptors are trimeric ATP-gated cation channels participating in diverse physiological processes. How ATP binding triggers channel opening remains unclear. Here the gating mechanism of a P2X receptor was studied by normal mode analysis and molecular dynamics (MD) simulations. Based on the resting-state crystal structure, a normal mode involving coupled motions of three β-strands (β1, β13, and β14) at the trimeric interface of the ligand-binding ectodomain and the pore-lining helix (TM2) in the transmembrane domain (TMD) was identified. The resulting widening of the fenestrations above the TMD and opening of the transmembrane pore produce known signatures of channel activation. In MD simulations, ATP was initially placed in the putative binding pocket (defined by four charged residues located in β1, β13 and β14) in two opposite orientations, with the adenine either proximal or distal to the TMD. In the proximal orientation, the triphosphate group extends outward to draw in the four charged residues, leading to closure of β13/β14 toward β1. The adenine ring, wedged between β1 and β13, acts as a fulcrum for the β14 lever, turning a modest closure around the triphosphate group into significant opening of the pre-TM2 loop. The motions of these β-strands are similar to those in the putative channel-activation normal mode. In the distal orientation, the ATP stabilizes the trimeric interface and the closure of the pre-TM2 loop, possibly representing desensitization. Our computational studies produced the first complete model, supported by experimental data, for how ATP binding triggers activation of a P2X receptor.

  6. Development and Implementation of Mechanistic Terry Turbine Models in RELAP-7 to Simulate RCIC Normal Operation Conditions

    SciTech Connect

    Zhao, Haihua; Zou, Ling; Zhang, Hongbin; O'Brien, James Edward

    2016-09-01

    As part of the efforts to understand the unexpected “self-regulating” mode of the RCIC (Reactor Core Isolation Cooling) systems in Fukushima accidents and extend BWR RCIC and PWR AFW (Auxiliary Feed Water) operational range and flexibility, mechanistic models for the Terry turbine, based on Sandia’s original work [1], have been developed and implemented in the RELAP-7 code to simulate the RCIC system. In 2016, our effort has been focused on normal working conditions of the RCIC system. More complex off-design conditions will be pursued in later years when more data are available. In the Sandia model, the turbine stator inlet velocity is provided according to a reduced-order model which was obtained from a large number of CFD (computational fluid dynamics) simulations. In this work, we propose an alternative method, using an under-expanded jet model to obtain the velocity and thermodynamic conditions for the turbine stator inlet. The models include both an adiabatic expansion process inside the nozzle and a free expansion process outside of the nozzle to ambient pressure. The combined models are able to predict the steam mass flow rate and supersonic velocity to the Terry turbine bucket entrance, which are the necessary input information for the Terry turbine rotor model. The analytical models for the nozzle were validated with experimental data and benchmarked with CFD simulations. The analytical models generally agree well with the experimental data and CFD simulations. The analytical models are suitable for implementation into a reactor system analysis code or severe accident code as part of mechanistic and dynamical models to understand the RCIC behaviors. The newly developed nozzle models and modified turbine rotor model according to the Sandia’s original work have been implemented into RELAP-7, along with the original Sandia Terry turbine model. A new pump model has also been developed and implemented to couple with the Terry turbine model. An input

  7. Study of coherent structures of turbulence with large wall-normal gradients in thermophysical properties using direct numerical simulation

    NASA Astrophysics Data System (ADS)

    Reinink, Shawn K.; Yaras, Metin I.

    2015-06-01

    Forced-convection heat transfer in a heated working fluid at a thermodynamic state near its pseudocritical point is poorly predicted by correlations calibrated with data at subcritical temperatures and pressures. This is suggested to be primarily due to the influence of large wall-normal thermophysical property gradients that develop in proximity of the pseudocritical point on the concentration of coherent turbulence structures near the wall. The physical mechanisms dominating this influence remain poorly understood. In the present study, direct numerical simulation is used to study the development of coherent vortical structures within a turbulent spot under the influence of large wall-normal property gradients. A turbulent spot rather than a fully turbulent boundary layer is used for the study, for the coherent structures of turbulence in a spot tend to be in a more organized state which may allow for more effective identification of cause-and-effect relationships. Large wall-normal gradients in thermophysical properties are created by heating the working fluid which is near the pseudocritical thermodynamic state. It is found that during improved heat transfer, wall-normal gradients in density accelerate the growth of the Kelvin-Helmholtz instability mechanism in the shear layer enveloping low-speed streaks, causing it to roll up into hairpin vortices at a faster rate. It is suggested that this occurs by the baroclinic vorticity generation mechanism which accelerates the streamwise grouping of vorticity during shear layer roll-up. The increased roll-up frequency leads to reduced streamwise spacing between hairpin vortices in wave packets. The density gradients also promote the sinuous instability mode in low-speed streaks. The resulting oscillations in the streaks in the streamwise-spanwise plane lead to locally reduced spanwise spacing between hairpin vortices forming over adjacent low-speed streaks. The reduction in streamwise and spanwise spacing between

  8. Study of coherent structures of turbulence with large wall-normal gradients in thermophysical properties using direct numerical simulation

    SciTech Connect

    Reinink, Shawn K.; Yaras, Metin I.

    2015-06-15

    Forced-convection heat transfer in a heated working fluid at a thermodynamic state near its pseudocritical point is poorly predicted by correlations calibrated with data at subcritical temperatures and pressures. This is suggested to be primarily due to the influence of large wall-normal thermophysical property gradients that develop in proximity of the pseudocritical point on the concentration of coherent turbulence structures near the wall. The physical mechanisms dominating this influence remain poorly understood. In the present study, direct numerical simulation is used to study the development of coherent vortical structures within a turbulent spot under the influence of large wall-normal property gradients. A turbulent spot rather than a fully turbulent boundary layer is used for the study, for the coherent structures of turbulence in a spot tend to be in a more organized state which may allow for more effective identification of cause-and-effect relationships. Large wall-normal gradients in thermophysical properties are created by heating the working fluid which is near the pseudocritical thermodynamic state. It is found that during improved heat transfer, wall-normal gradients in density accelerate the growth of the Kelvin-Helmholtz instability mechanism in the shear layer enveloping low-speed streaks, causing it to roll up into hairpin vortices at a faster rate. It is suggested that this occurs by the baroclinic vorticity generation mechanism which accelerates the streamwise grouping of vorticity during shear layer roll-up. The increased roll-up frequency leads to reduced streamwise spacing between hairpin vortices in wave packets. The density gradients also promote the sinuous instability mode in low-speed streaks. The resulting oscillations in the streaks in the streamwise-spanwise plane lead to locally reduced spanwise spacing between hairpin vortices forming over adjacent low-speed streaks. The reduction in streamwise and spanwise spacing between

  9. Chiral mixtures

    NASA Astrophysics Data System (ADS)

    Petitjean, Michel

    2002-08-01

    An index evaluating the amount of chirality of a mixture of colored random variables is defined. Properties are established. Extreme chiral mixtures are characterized and examples are given. Connections between chirality, Wasserstein distances, and least squares Procrustes methods are pointed out.

  10. Mathematical Simulation of Unsteady-State Gas-Liquid Mixture Flow in a Bed-Well System

    NASA Astrophysics Data System (ADS)

    Abbasov, É. M.; Imamaliev, S. A.

    2016-09-01

    Based on theoretical investigations, the influence of various forms of pressure variation at the wellhead with a nonstationary flow of a two-phase fluid in a bed-well system on the character of change in the bottom-hole pressure has been investigated, which makes it possible to determine this pressure from the wellhead operation parameters. The trapezoidal form of the change in pressure is considered as an example. The coupled equations of filtration and the equations describing nonstationary motion of a gas-liquid mixture in a pipeline have been solved jointly. Analytical formulas have been obtained allowing one to determine the bottom-hole pressure from the technological parameters at the wellhead with account for the dynamic connection of the bed-well system at different forms of change in the wellhead pressure. The influence of the wellhead pressure pulsation frequencies on the bottom-hole pressure dynamics has been established.

  11. Adsorption of xenon and CH4 mixtures in zeolite NaA. 129Xe NMR and grand canonical Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Jameson, Cynthia J.; Jameson, A. Keith; Kostikin, Pavel; Baello, Bernoli I.

    2000-01-01

    Investigation of competitive adsorption is carried out using the Xe-CH4 mixture in zeolite NaA as a model system. The Xen clusters are trapped in the alpha cages of this zeolite for times sufficiently long that it is possible to observe individual peaks in the NMR spectrum for each cluster while the CH4 molecules are in fast exchange between the cages and also with the gas outside. The 129Xe nuclear magnetic resonance spectra of nine samples of varying Xe and CH4 loadings have been observed and analyzed to obtain the 129Xe chemical shifts and the intensities of the peaks which are dependent on the average methane and xenon occupancies. The distributions Pn, the fraction of cages containing n Xe atoms, regardless of the number of CH4 molecules are obtained directly from the relative intensities of the Xen peaks. From the observed 129Xe chemical shift of each Xen peak can be obtained the average number of CH4 molecules in the same cavity as n Xe atoms. Grand canonical Monte Carlo (GCMC) simulations of mixtures of Xe and CH4 in a rigid zeolite NaA lattice provide the detailed distributions and the average cluster shifts, as well as the distributions Pn. The agreement with experiment is reasonably good for all nine samples. The calculated absolute chemical shifts for the Xen peaks in all samples at 300 K range from 80 to 230 ppm and are in good agreement with experiment. We also consider a very simple strictly statistical model of a binary mixture, derived from the hypergeometric distribution, in which the component molecules are distinguishable but equivalent in competition for eight lattice sites per cage under mutual exclusion. The latter simple model provides a limiting case for the distributions, with which both the GCMC simulations and the properties of the actual Xe-CH4 system are compared. The ideal adsorbed solution theory gives a first approximation to the selectivity of the adsorption of the Xe and CH4 from a mixture of gases, but starts to fail at high

  12. Contribution of rivaroxaban to the international normalized ratio when switching to warfarin for anticoagulation as determined by simulation studies.

    PubMed

    Siegmund, Hans-Ulrich; Burghaus, Rolf; Kubitza, Dagmar; Coboeken, Katrin

    2015-06-01

    This study evaluated the influence of rivaroxaban 20 mg once daily on international normalized ratio (INR) during the co-administration period when switching from rivaroxaban to warfarin. We developed a calibrated coagulation model that was qualified with phase I clinical data. Prothrombin time and INR values were simulated by use of phospholipid concentrations that matched Neoplastin Plus® and Innovin® reagents. To simulate the combined effects of rivaroxaban and warfarin on INR during switching, warfarin initiation was simulated by adjusting the magnitude of the warfarin effect to reach the desired target INRs over the course of 21 days. The warfarin effect values (obtained every 6 h) and the desired rivaroxaban plasma concentrations were used. Nomograms were generated from rivaroxaban induced increases in INR. The simulation had good prediction quality. Rivaroxaban induced increases in the total INR from the warfarin attributed INR were seen, which increased with rivaroxaban plasma concentration. When the warfarin only INR was 2.0-3.0, the INR contribution of rivaroxaban with Neoplastin Plus® was 0.5-1.2, decreasing to 0.3-0.6 with Innovin® at median trough rivaroxaban plasma concentrations (38 μg l(-1) ). The data indicate that measuring warfarin induced changes in INR are best performed at trough rivaroxaban concentrations (24 h after rivaroxaban dosing) during the co-administration period when switching from rivaroxaban to warfarin. Furthermore, Innovin® is preferable to Neoplastin Plus® because of its substantially lower sensitivity to rivaroxaban, thereby reducing the influence of rivaroxaban on the measured INR. © 2014 The British Pharmacological Society.

  13. Contribution of rivaroxaban to the international normalized ratio when switching to warfarin for anticoagulation as determined by simulation studies

    PubMed Central

    Siegmund, Hans-Ulrich; Burghaus, Rolf; Kubitza, Dagmar; Coboeken, Katrin

    2015-01-01

    Aim This study evaluated the influence of rivaroxaban 20 mg once daily on international normalized ratio (INR) during the co-administration period when switching from rivaroxaban to warfarin. Methods We developed a calibrated coagulation model that was qualified with phase I clinical data. Prothrombin time and INR values were simulated by use of phospholipid concentrations that matched Neoplastin Plus® and Innovin® reagents. To simulate the combined effects of rivaroxaban and warfarin on INR during switching, warfarin initiation was simulated by adjusting the magnitude of the warfarin effect to reach the desired target INRs over the course of 21 days. The warfarin effect values (obtained every 6 h) and the desired rivaroxaban plasma concentrations were used. Nomograms were generated from rivaroxaban induced increases in INR. Results The simulation had good prediction quality. Rivaroxaban induced increases in the total INR from the warfarin attributed INR were seen, which increased with rivaroxaban plasma concentration. When the warfarin only INR was 2.0–3.0, the INR contribution of rivaroxaban with Neoplastin Plus® was 0.5–1.2, decreasing to 0.3–0.6 with Innovin® at median trough rivaroxaban plasma concentrations (38 μg l−1). Conclusions The data indicate that measuring warfarin induced changes in INR are best performed at trough rivaroxaban concentrations (24 h after rivaroxaban dosing) during the co-administration period when switching from rivaroxaban to warfarin. Furthermore, Innovin® is preferable to Neoplastin Plus® because of its substantially lower sensitivity to rivaroxaban, thereby reducing the influence of rivaroxaban on the measured INR. PMID:25510952

  14. Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation.

    PubMed

    Paluch, Andrew S; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L

    2015-01-28

    We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

  15. Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

    PubMed Central

    Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

    2015-01-01

    We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes. PMID:25637996

  16. Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol mixtures via molecular simulation

    NASA Astrophysics Data System (ADS)

    Paluch, Andrew S.; Parameswaran, Sreeja; Liu, Shuai; Kolavennu, Anasuya; Mobley, David L.

    2015-01-01

    We present a general framework to predict the excess solubility of small molecular solids (such as pharmaceutical solids) in binary solvents via molecular simulation free energy calculations at infinite dilution with conventional molecular models. The present study used molecular dynamics with the General AMBER Force Field to predict the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine, and caffeine in binary water/ethanol solvents. The simulations are able to predict the existence of solubility enhancement and the results are in good agreement with available experimental data. The accuracy of the predictions in addition to the generality of the method suggests that molecular simulations may be a valuable design tool for solvent selection in drug development processes.

  17. Solid-phase microextraction low temperature plasma mass spectrometry for the direct and rapid analysis of chemical warfare simulants in complex mixtures.

    PubMed

    Dumlao, Morphy C; Jeffress, Laura E; Gooding, J Justin; Donald, William A

    2016-06-21

    Solid-phase microextraction (SPME) is directly integrated with low temperature plasma ionisation mass spectrometry to rapidly detect organophosphate chemical warfare agent simulants and their hydrolysis products in chemical mixtures, including urine. In this sampling and ionization method, the fibre serves: (i) to extract molecules from their native environment, and (ii) as the ionization electrode that is used to desorb and ionize molecules directly from the SPME surface. By use of a custom fabricated SPME fibre consisting of a stainless steel needle coated with a Linde Type A (LTA) zeolitic microporous material and low temperature plasma mass spectrometry, protonated dimethyl methylphosphonate (DMMP), diethyl ethylphosphonate (DEEP) and pinacolyl methylphosphonic acid (PinMPA) can be detected at less than 100 ppb directly in water and urine. Organophosphates were not readily detected by this approach using an uncoated needle in negative control experiments. The use of the LTA coating significantly outperformed the use of a high alumina Zeolite Socony Mobil-5 (ZSM-5) coating of comparable thickness that is significantly less polar than LTA. By conditioning the LTA probe by immersion in an aqueous CuSO4 solution, the ion abundance for protonated DMMP increased by more than 300% compared to that obtained without any conditioning. Sample recovery values were between 96 and 100% for each analyte. The detection of chemical warfare agent analogues and hydrolysis products required less than 2 min per sample. A key advantage of this sampling and ionization method is that analyte ions can be directly and rapidly sampled from chemical mixtures, such as urine and seawater, without sample preparation or chromatography for sensitive detection by mass spectrometry. This ion source should prove beneficial for portable mass spectrometry applications because relatively low detection limits can be obtained without the use of compressed gases, fluid pumps, and lasers. Moreover, the

  18. Mixture models for distance sampling detection functions.

    PubMed

    Miller, David L; Thomas, Len

    2015-01-01

    We present a new class of models for the detection function in distance sampling surveys of wildlife populations, based on finite mixtures of simple parametric key functions such as the half-normal. The models share many of the features of the widely-used "key function plus series adjustment" (K+A) formulation: they are flexible, produce plausible shapes with a small number of parameters, allow incorporation of covariates in addition to distance and can be fitted using maximum likelihood. One important advantage over the K+A approach is that the mixtures are automatically monotonic non-increasing and non-negative, so constrained optimization is not required to ensure distance sampling assumptions are honoured. We compare the mixture formulation to the K+A approach using simulations to evaluate its applicability in a wide set of challenging situations. We also re-analyze four previously problematic real-world case studies. We find mixtures outperform K+A methods in many cases, particularly spiked line transect data (i.e., where detectability drops rapidly at small distances) and larger sample sizes. We recommend that current standard model selection methods for distance sampling detection functions are extended to include mixture models in the candidate set.

  19. [A comparative study on numerical simulation of the normal nasal airflow during periodic breathing and steady-state breathing].

    PubMed

    Xiong, Guan-xia; Li, Jian-feng; Zhuang, Hui-wen; Zhou, Xu-hui; Zhan, Jie-min; Xu, Geng

    2010-09-01

    To compare the characteristics of normal nasal airflow during periodic breathing and steady-state breathing. Fluent software was used to simulate the nasal cavity and paranasal sinus structures following CT scanning of a normal adult subject. Air flow velocity, pressure, distribution and streamlines were calculated and compared during periodic breathing and steady-state breathing. The same flux, the performance of nasal airflow on 15.600 s of periodic breathing and steady-state expiratory (entrance flow was 697.25 ml/s) were as follows: air flow in the common and middle meatus accounted for more than 50% and 30% of total nasal cavity flow during two respiratory status. Flow velocity and pressure of nasal cavity and each paranasal sinus were extremely similar. The flow trace during two respiratory status in the inferior and lower part of the common meatus were predominately straight in form.Flow were parabolic in the middle and superior meatus and the middle and upper parts of the common meatus. The flow trace of nasal airflow on 16.495 s of periodic breathing had wide areas vortex in nasopharynx and limen nasi, the average speed was 0.0706 m/s, while the entrance flow 7.62 ml/s stable state of the left nasal expiratory, the average speed was 0.0415 m/s, the flow trace was similar to 697.25 ml/s. The same flow, except in the junction of the respiratory cycle, the performance of normal nasal airflow during periodic breathing and steady-state breathing were similar.

  20. Two-dimensional simulation of the development of an inhomogeneous volume discharge in a Ne/Xe/HCl gas mixture

    SciTech Connect

    Bychkov, Yu. I. Yampolskaya, S. A.; Yastremskii, A. G.

    2013-05-15

    The kinetic processes accompanying plasma column formation in an inhomogeneous discharge in a Ne/Xe/HCl gas mixture at a pressure of 4 atm were investigated by using a two-dimensional model. Two cathode spots spaced by 0.7 cm were initiated by distorting the cathode surface at local points, which resulted in an increase in the field strength in the cathode region. Three regimes differing in the charging voltage, electric circuit inductance, and electric field strength at the local cathode points were considered. The spatiotemporal distributions of the discharge current; the electron density; and the densities of excited xenon atoms, HCl(v = 0) molecules in the ground state, and HCl(v > 0) molecules in vibrational levels were calculated. The development of the discharge with increasing the electron density from 10{sup 4} to 10{sup 16} cm{sup -3} was analyzed, and three characteristic stages in the evolution of the current distribution were demonstrated. The width of the plasma column was found to depend on the energy deposited in the discharge. The width of the plasma column was found to decrease in inverse proportion to the deposited energy due to spatiotemporal variations in the rates of electron production and loss. The calculated dependences of the cross-sectional area of the plasma column on the energy deposited in the discharge agree with the experimental results.

  1. Human Peripheral Blood Mononuclear Cells Cultured in Normal and Hyperglycemic Media in Simulated Microgravity Using NASA Bioreactors

    NASA Technical Reports Server (NTRS)

    Lawless, DeSales

    2003-01-01

    We sought answers to several questions this summer at NASA Johnson Space Center. Initial studies involved the in vitro culture of human peripheral blood mononuclear in cells in different conditioned culture media. Several human cancer clones were similarly studied to determine responses to aberrant glycosylation by the argon laser. The cells were grown at unit gravity in flasks and in simulated microgravity using NASA bioreactors. The cells in each instance were analyzed by flow cytometry. Cell cycle analysis was acquired by staining nuclear DNA with propidium iodide. Responses to the laser stimulation was measured by observing autofluorescence emitted in the green and red spectra after stimulation. Extent of glycosylation correlated with the intensity of the laser stimulated auto-fluorescence. Our particular study was to detect and monitor aberrant glycosylation and its role in etiopathogenesis. Comparisons were made between cells known to be neoplastic and normal cell controls using the same Laser Induced Autofluorescence technique. Studies were begun after extensive literature searches on using the antigen presenting potential of dendritic cells to induce proliferation of antigen specific cytotoxic T-cells. The Sendai virus served as the antigen. Our goal is to generate sufficient numbers of such cells in the simulated microgravity environment for use in autologous transplants of virally infected individuals including those positive for hepatitis and HIV.

  2. Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.

    PubMed

    Moučka, Filip; Lísal, Martin; Smith, William R

    2012-05-10

    We extend the osmotic ensemble Monte Carlo (OEMC) molecular simulation method (Moučka et al. J. Phys Chem. B 2011, 115, 7849-7861) for directly calculating the aqueous solubility of electrolytes and for calculating their chemical potentials as functions of concentration to cases involving electrolyte hydrates and mixed electrolytes, including invariant points involving simultaneous precipitation of several solutes. The method utilizes a particular semigrand canonical ensemble, which performs simulations of the solution at a fixed number of solvent molecules, pressure, temperature, and specified overall electrolyte chemical potential. It avoids calculations for the solid phase, incorporating available solid chemical potential data from thermochemical tables, which are based on well-defined reference states, or from other sources. We apply the method to a range of alkali halides in water and to selected examples involving LiCl monohydrate, mixed electrolyte solutions involving water and hydrochloric acid, and invariant points in these solvents. The method uses several existing force-field models from the literature, and the results are compared with experiment. The calculated results agree qualitatively well with the experimental trends and are of reasonable accuracy. The accuracy of the calculated solubility is highly dependent on the solid chemical potential value and also on the force-field model used. Our results indicate that pairwise additive effective force-field models developed for the solution phase are unlikely to also be good models for the corresponding crystalline solid. We find that, in our OEMC simulations, each ionic force-field model is characterized by a limiting value of the total solution chemical potential and a corresponding aqueous concentration. For higher values of the imposed chemical potential, the solid phase in the simulation grows in size without limit.

  3. Response of selected plant and insect species to simulated solid rocket exhaust mixtures and to exhaust components from solid rocket fuels

    NASA Technical Reports Server (NTRS)

    Heck, W. W.; Knott, W. M.; Stahel, E. P.; Ambrose, J. T.; Mccrimmon, J. N.; Engle, M.; Romanow, L. A.; Sawyer, A. G.; Tyson, J. D.

    1980-01-01

    The effects of solid rocket fuel (SRF) exhaust on selected plant and and insect species in the Merritt Island, Florida area was investigated in order to determine if the exhaust clouds generated by shuttle launches would adversely affect the native, plants of the Merritt Island Wildlife Refuge, the citrus production, or the beekeeping industry of the island. Conditions were simulated in greenhouse exposure chambers and field chambers constructed to model the ideal continuous stirred tank reactor. A plant exposure system was developed for dispensing and monitoring the two major chemicals in SRF exhaust, HCl and Al203, and for dispensing and monitoring SRF exhaust (controlled fuel burns). Plants native to Merritt Island, Florida were grown and used as test species. Dose-response relationships were determined for short term exposure of selected plant species to HCl, Al203, and mixtures of the two to SRF exhaust.

  4. Nitriding kinetics of Si-SiC powder mixtures as simulations of reaction bonded Si3N4-SiC composites

    NASA Technical Reports Server (NTRS)

    Lightfoot, A.; Sheldon, B. W.; Flint, J. H.; Haggerty, J. S.

    1989-01-01

    The nitriding kinetics of Si and Si plus SiC powder mixtures were studied to simulate the fabrication of RBSN-SiC ceramic matrix composites. Very clean, assynthesized, and solvent-exposed powders were studied; C-rich and Si-rich SiC 0.04-0.05 micron diameter powders were mixed in varying concentrations with SiH4-derived 0.2-0.3 micron diameter Si powder. Complete nitridation is achieved with C-rich SiC powders in 140 min at 1250 C, and in the centers of Si-rich SiC powders in 15 min. The effects on the incubation periods, fast reaction periods, and slow reaction periods that characterize these nitriding processes were studied to explain unusual reverse reaction gradients and other effects of contamination.

  5. Pulsed two-frequency capacitively coupled plasma simulation with H_2/N2 mixtures for the etching of low-k materials

    NASA Astrophysics Data System (ADS)

    Shon, C. H.; Makabe, T.

    2002-10-01

    As the critical dimension of integrated circuit is scaled down, the resistance-capacitance (RC) delay of signals through interconnection materials becomes important. As a solution, the new materials like Cu and low-k dielectric polymers have been used to reduce the signal delay in interconnect. As a result, low-k materials etching becomes a big issue in the plasma etching process. In this research, we present the simulation results of a pulsed two-frequency capacitively coupled plasma (2f-CCP)[1,2] based on relaxation continuum (RCT) model[3,4] in H_2/N2 mixtures. The electrons, ions of each gas and NHx radicals are followed in the model. The characteristics of a pulsed plasma are investigated. In addition, the flux of ions and radicals toward the biased substrate which has great importance in etching process is also discussed. sep = -1mm [[1

  6. Organic tank safety project: Preliminary results of energetics and thermal behavior studies of model organic nitrate and/or nitrite mixtures and a simulated organic waste

    SciTech Connect

    Scheele, R.D.; Sell, R.L.; Sobolik, J.L.; Burger, L.L.

    1995-08-01

    As a result of years of production and recovery of nuclear defense materials and subsequent waste management at the Hanford Site, organic-bearing radioactive high-level wastes (HLW) are currently stored in large (up to 3. ML) single-shell storage tanks (SSTs). Because these wastes contain both fuels (organics) and the oxidants nitrate and nitrite, rapid energetic reactions at certain conditions could occur. In support of Westinghouse Hanford Company`s (WHC) efforts to ensure continued safe storage of these organic- and oxidant-bearing wastes and to define the conditions necessary for reactions to occur, we measured the thermal sensitivities and thermochemical and thermokinetic properties of mixtures of selected organics and sodium nitrate and/or nitrite and a simulated Hanford organic-bearing waste using thermoanalytical technologies. These thermoanalytical technologies are used by chemical reactivity hazards evaluation organizations within the chemical industry to assess chemical reaction hazards.

  7. Comparing sound localization deficits in bilateral cochlear-implant users and vocoder simulations with normal-hearing listeners.

    PubMed

    Jones, Heath; Kan, Alan; Litovsky, Ruth Y

    2014-11-10

    Bilateral cochlear-implant (BiCI) users are less accurate at localizing free-field (FF) sound sources than normal-hearing (NH) listeners. This performance gap is not well understood but is likely due to a combination of compromises in acoustic signal representation by the two independent speech processors and neural degradation of auditory pathways associated with a patient's hearing loss. To exclusively investigate the effect of CI speech encoding on horizontal-plane sound localization, the present study measured sound localization performance in NH subjects listening to vocoder processed and nonvocoded virtual acoustic space (VAS) stimuli. Various aspects of BiCI stimulation such as independently functioning devices, variable across-ear channel selection, and pulsatile stimulation were simulated using uncorrelated noise (Nu), correlated noise (N0), or Gaussian-enveloped tone (GET) carriers during vocoder processing. Additionally, FF sound localization in BiCI users was measured in the same testing environment for comparison. Distinct response patterns across azimuthal locations were evident for both listener groups and were analyzed using a multilevel regression analysis. Simulated implant speech encoding, regardless of carrier, was detrimental to NH localization and the GET vocoder best simulated BiCI FF performance in NH listeners. Overall, the detrimental effect of vocoder processing on NH performance suggests that sound localization deficits may persist even for BiCI patients who have minimal neural degradation associated with their hearing loss and indicates that CI speech encoding plays a significant role in the sound localization deficits experienced by BiCI users.

  8. Anisotropic pair correlations in binary and multicomponent hard-sphere mixtures in the vicinity of a hard wall: A combined density functional theory and simulation study.

    PubMed

    Härtel, Andreas; Kohl, Matthias; Schmiedeberg, Michael

    2015-10-01

    The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle densities but also two-particle correlations in binary and six-component mixtures of hard spheres in the vicinity of a hard wall. The broken isotropy enables us to carefully test a large variety of theoretically predicted two-particle features by quantitatively comparing them to the results of Brownian dynamics simulations. Specifically, we determine and compare the one-particle density, the total correlation functions, their contact values, and the force distributions acting on a particle. For this purpose, we follow the compressibility route and theoretically calculate the direct correlation functions by taking functional derivatives. We usually observe an excellent agreement between theory and simulations, except for small deviations in cases where local crystal-like order sets in. Our results set the course for further investigations on the consistency of functionals as well as for structural analysis on, e.g., the primitive model. In addition, we demonstrate that due to the suppression of local crystallization, the predictions of six-component mixtures are better than those in bidisperse or monodisperse systems. Finally, we are confident that our results of the structural modulations induced by the wall lead to a deeper understanding of ordering in anisotropic systems in general, the onset of heterogeneous crystallization, caging effects, and glassy dynamics close to a wall, as well as structural properties in systems with confinement.

  9. Anisotropic pair correlations in binary and multicomponent hard-sphere mixtures in the vicinity of a hard wall: A combined density functional theory and simulation study

    NASA Astrophysics Data System (ADS)

    Härtel, Andreas; Kohl, Matthias; Schmiedeberg, Michael

    2015-10-01

    The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle densities but also two-particle correlations in binary and six-component mixtures of hard spheres in the vicinity of a hard wall. The broken isotropy enables us to carefully test a large variety of theoretically predicted two-particle features by quantitatively comparing them to the results of Brownian dynamics simulations. Specifically, we determine and compare the one-particle density, the total correlation functions, their contact values, and the force distributions acting on a particle. For this purpose, we follow the compressibility route and theoretically calculate the direct correlation functions by taking functional derivatives. We usually observe an excellent agreement between theory and simulations, except for small deviations in cases where local crystal-like order sets in. Our results set the course for further investigations on the consistency of functionals as well as for structural analysis on, e.g., the primitive model. In addition, we demonstrate that due to the suppression of local crystallization, the predictions of six-component mixtures are better than those in bidisperse or monodisperse systems. Finally, we are confident that our results of the structural modulations induced by the wall lead to a deeper understanding of ordering in anisotropic systems in general, the onset of heterogeneous crystallization, caging effects, and glassy dynamics close to a wall, as well as structural properties in systems with confinement.

  10. Molecular simulations for adsorptive separation of CO2/CH4 mixture in metal-exposed, catenated, and charged metal-organic frameworks.

    PubMed

    Babarao, Ravichandar; Jiang, Jianwen; Sandler, Stanley I

    2009-05-05

    The adsorption and separation of CO2/CH4 mixture are studied using molecular simulations in a series of metal-organic frameworks (MOFs) with unique characteristics such as exposed metals (Cu-BTC, PCN-6' and PCN-6), catenation (IRMOF-13 and PCN-6), and extraframework ions (soc-MOF). Because of the strong affinity with the framework, CO2 is preferentially adsorbed over CH4 in all MOFs. Framework catenation leads to constricted pores and additional adsorption sites and enhances the interaction with the adsorbate. Therefore, catenated IRMOF-13 and PCN-6 exhibit a greater extent of adsorption, particularly for CO2, at low pressures than IRMOF-14 and PCN-6'; however, the opposite is true at high pressures. CO2/CH4 selectivity in IRMOF-1 and IRMOF-14 is almost constant at low pressures and increases with increasing pressure. As a result of a counterbalance between energetic and entropic effects, the selectivity in IRMOF-13 initially decreases at low pressures and then increases with pressure and finally approaches a constant value. Catenated MOFs have a higher selectivity than their non-catenated counterparts. The presence of electrostatic interaction between CO2 and the framework leads to an increase in CO2 adsorption and a corresponding decrease in CH4 adsorption and consequently enhanced selectivity. In charged soc-MOF, the extraframework NO3- ions are identified to be equally distributed from the nearest metal atoms and vibrate around the favorable sites. The selectivity in soc-MOF is substantially higher than in the other IRMOFs and PCNs and is the highest among various MOFs reported to date. The simulation results reveal that the selectivity of CO2 over CH4 in MOFs is enhanced slightly by exposed metals, catenation, and significantly by extraframework ions and that charged MOFs are promising candidates for the separation of CO2/CH4 mixture.

  11. Driven low density granular mixtures.

    PubMed

    Pagnani, Riccardo; Bettolo Marconi, Umberto Marini; Puglisi, Andrea

    2002-11-01

    We study the steady state properties of a two-dimensional granular mixture in the presence of energy driving by employing simple analytical estimates and direct simulation Monte Carlo. We adopt two different driving mechanisms, (a) a homogeneous heat bath with friction and (b) a vibrating boundary (thermal or harmonic) in the presence of gravity. The main findings are the appearance of two different granular temperatures, one for each species; the existence of overpopulated tails in the velocity distribution functions and of nontrivial spatial correlations indicating the spontaneous formation of cluster aggregates. In the case of a fluid subject to gravity and to a vibrating boundary, both densities and temperatures display nonuniform profiles along the direction normal to the wall, in particular, the temperature profiles are different for the two species while the temperature ratio is almost constant with the height. Finally, we obtained the velocity distributions at different heights and verified the non-Gaussianity of the resulting distributions.

  12. Transient simulation of the combustion of fuel-lean hydrogen/air mixtures in platinum-coated channels

    NASA Astrophysics Data System (ADS)

    Michelon, Nicola; Mantzaras, John; Canu, Paolo

    2015-07-01

    The start-up of platinum-coated, hydrogen-fuelled planar channels with heights of 1 mm is investigated numerically using 2-D transient simulations with detailed hetero-/homogeneous chemistry, heat conduction in the solid wall and surface radiation heat transfer. Simulations encompass pressures of 1 and 5 bar and fuel-lean H2/air equivalence ratios of 0.10 to 0.28. Catalytic ignition is inhibited by rising pressure and increasing hydrogen concentration. However, at temperatures above the catalytic ignition temperature Tign, the dependencies of the heterogeneous reactivity reverse, showing a positive order ∼1.5 with respect to hydrogen concentration and an overall positive pressure order of ∼0.97. Despite the longer catalytic ignition times for the larger equivalence ratios, the times required to reach steady state are shorter at larger stoichiometries due to their enhanced catalytic reactivity at T > Tign and the resulting higher exothermicity. Following catalytic ignition, the wall temperatures eventually attain superadiabatic values due to the diffusional imbalance of hydrogen. Homogeneous chemistry considerably moderates the superadiabatic surface temperatures at 5 bar, as the gaseous combustion zone extends parallel to the channel wall and thus shields the catalyst surface from the hydrogen-rich channel core. Furthermore, gas-phase chemistry reduces the steady-state times and substantially increases the hydrogen conversion.

  13. Physalis method for heterogeneous mixtures of dielectrics and conductors: Accurately simulating one million particles using a PC

    NASA Astrophysics Data System (ADS)

    Liu, Qianlong

    2011-09-01

    Prosperetti's seminal Physalis method, an Immersed Boundary/spectral method, had been used extensively to investigate fluid flows with suspended solid particles. Its underlying idea of creating a cage and using a spectral general analytical solution around a discontinuity in a surrounding field as a computational mechanism to enable the accommodation of physical and geometric discontinuities is a general concept, and can be applied to other problems of importance to physics, mechanics, and chemistry. In this paper we provide a foundation for the application of this approach to the determination of the distribution of electric charge in heterogeneous mixtures of dielectrics and conductors. The proposed Physalis method is remarkably accurate and efficient. In the method, a spectral analytical solution is used to tackle the discontinuity and thus the discontinuous boundary conditions at the interface of two media are satisfied exactly. Owing to the hybrid finite difference and spectral schemes, the method is spectrally accurate if the modes are not sufficiently resolved, while higher than second-order accurate if the modes are sufficiently resolved, for the solved potential field. Because of the features of the analytical solutions, the derivative quantities of importance, such as electric field, charge distribution, and force, have the same order of accuracy as the solved potential field during postprocessing. This is an important advantage of the Physalis method over other numerical methods involving interpolation, differentiation, and integration during postprocessing, which may significantly degrade the accuracy of the derivative quantities of importance. The analytical solutions enable the user to use relatively few mesh points to accurately represent the regions of discontinuity. In addition, the spectral convergence and a linear relationship between the cost of computer memory/computation and particle numbers results in a very efficient method. In the present

  14. Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

    SciTech Connect

    Rai, N; Rafferty, J L; Maiti, A; Siepmann, I

    2007-02-28

    Configurational-bias Monte Carlo simulations in the Gibbs ensemble using the TraPPE force field were carried out to predict the pressure-composition diagrams for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane at 283.17 and 343.13 K. A new approach is introduced that allows to scale predictions at one temperature based on the differences in Gibbs free energies of transfer between experiment and simulation obtained at another temperature. A detailed analysis of the molecular structure and hydrogen bonding for this fluid mixture is provided.

  15. Nasal and Olfactory Deposition with Normal and Bidirectional Intranasal Delivery Techniques: In Vitro Tests and Numerical Simulations.

    PubMed

    Xi, Jinxiang; Wang, Zhaoxuan; Nevorski, Danielle; White, Thomas; Zhou, Yue

    2017-04-01

    Intranasal delivery protocols that can effectively deposit drugs to the olfactory region are severely lacking. Furthermore, it is still challenging to quantify nasal deposition on a regional or local basis, which is crucial in assessing the performance of targeted olfactory drug delivery. To visually and quantitatively compare drug depositions in the nose and olfactory region with normal and bidirectional breathing patterns with vibrating mesh and jet nebulizers. A sectional nose cast was developed based on an anatomically accurate nasal airway model to visualize deposition patterns and quantify regional doses. Sar-Gel was used to visualize the deposition pattern inside the nose and the delivered doses were measured using a high precision scale. Numerical modeling was performed to understand the underlying mechanisms in both the normal and bidirectional deliveries. Results show that the bidirectional technique yielded higher deposition in both the nasal cavity and the olfactory region for both nebulizers. However, the vibrating mesh nebulizer was found to be more responsive to the bidirectional breathing and elicited more increase in the olfactory delivery than the PARI Sinus. The deposition patterns under the bidirectional breathing are highly different between the two nasal passages, with more dispersed distributions in the nasal passage with exiting flows. For both nebulizers, reducing the inhalation flow rates increased the nasal dose, but decreased the olfactory dose, which was consistent between in vitro measurements and numerical simulations. The bi directional technique with a vibrating mesh nebulizer is recommended for both nasal systematic and olfactory drug deliveries. The Sar-Gel based method in combination with sectional nasal casts appears to be a practical approach to visualize local depositions.

  16. Simulation for Large-Area, Inductively-Coupled Plasma Systems Using an Ar/Cl2 Gas Mixture.

    PubMed

    Oh, Seon-Geun; Lee, Young-Jun; Jeon, Jae-Hong; Kim, Young-Jin; Seo, Jong-Hyun; Choe, Hee-Hwan

    2015-11-01

    As research and development of high-performance devices are becoming increasingly important in the flat panel display industry, new structures and processes are essential to improve the performance of the TFT backplane. Also, high-density plasma systems are needed for new device fabrications. Chlorine-based, inductively-coupled plasma systems are widely used for highly-selective, anisotropic etching of polysilicon layers. In this paper, a plasma simulation for a large-area ICP system (8th glass size and 9 planar antenna set) was conducted using Ar/Cl2 gas. Transport models and Maxwell Equations were applied to calculate the plasma parameters such as electron density, electron temperature and electric potential. In addition, the spatial distribution of ions such as Ar+, Cl2+, Cl-, Cl+ were investigated respectively.

  17. The Unified Gravel-Sand (TUGS) Model: Simulating the Transport of Gravel-Sand Mixtures in Rivers

    NASA Astrophysics Data System (ADS)

    Cui, Y.

    2006-12-01

    TUGS Model was developed by employing the surface-based bedload equation of Wilcock and Crowe (2003) and linking grain size distributions in the bedload, surface layer, and subsurface sediment deposit with the gravel transfer function of Hoey and Ferguson (1994) and Toro-Escobar et al. (1996), and a hypothetical sand transfer function. The unmodified model was applied to simulate the sedimentation process in Marmot Reservoir, Sandy River, Oregon and produced similar stratified sediment deposit as observed through coring exercises. The model was also examined with three runs of large-scale flume experiments conducted at St. Anthony Falls Laboratory (SAFL) by Seal et al. (1995). With a very minor modification to Wilcock and Crowe (2003) equation, the model excellently reproduced the longitudinal profiles, gravel grain size distributions and sand fractions in the deposits for all the three SAFL runs. Following its examination, TUGS model was applied to simulate the sediment transport dynamics in the Sandy River, Oregon under a few hypothetical scenarios, focusing on the dynamics of sand fractions in gravel-bedded channel deposits. Results of the exploratory runs on the Sandy River indicate that (a) surface and subsurface sand fractions generally increase in the downstream direction, similar to observed in the field; (b) sand fraction in the deposit is positively correlated with sand supply as expected; (c) extremely high sand supply under similar gravel supply and hydrologic conditions can transform the river into predominantly sand-bedded; (d) increased discharge under the same sand and gravel supply conditions results in decreased sand fraction in the deposit as expected; and (e) there can be significant increase in surface and subsurface sand fractions in the backwater zones near the mouth of the river as expected.

  18. The structure and the percolation behavior of a mixture of carbon nanotubes and molecular junctions: a Monte Carlo simulation study.

    PubMed

    Kwon, Gyemin; Jung, Hyun Tae; Shin, Kwanwoo; Sung, Bong June

    2011-05-01

    The structure and the percolation behavior of the composite of carbon nanotubes (CNTs), CNT molecular junctions and polymers are studied using Monte Carlo (MC) simulations. We model a CNT as a rigid rod composed of hard spheres. "X" and "Y" molecular junctions of CNTs are constructed by joining four and three segments of CNTs, respectively. The model system consists of CNTs mixed with either "X" or "Y" molecular junctions. The system is equilibrated using Monte Carlo simulations and the equilibrated configurations are used to locate the clusters of connected molecules via a recursive algorithm. The fraction (P(perc)) of configurations with a percolating cluster is then estimated for a given total volume fraction (phi(t)) of molecules. When P(perc) reaches 0.5, phi(t) of the system is considered a percolation threshold concentration (phi(c)). The percolation behavior is found to be sensitive to the aspect ratio of CNTs and the concentration and the shape of molecular junctions. phi(c) is decreased with an increase in the aspect ratio of CNTs. As the mole fraction of molecular junctions is increased, phi(c) is decreased significantly, which suggests that molecular junctions could enhance the electric conductivity of CNT-polymer composites. X junctions are found to construct a percolating network more effectively than Y junctions. More interestingly, even though molecular junctions change the percolation behavior significantly, the site-site pair correlation functions of CNTs hardly show any difference as the mole fraction of molecular junctions is increased. This implies that the percolation of CNTs is determined by the subtle many-body correlation of CNTs that is not captured by the site-site pair correlation functions.

  19. Model Misspecification: Finite Mixture or Homogeneous?

    PubMed Central

    Tarpey, Thaddeus; Yun, Dong; Petkova, Eva

    2007-01-01

    A common problem in statistical modelling is to distinguish between finite mixture distribution and a homogeneous non-mixture distribution. Finite mixture models are widely used in practice and often mixtures of normal densities are indistinguishable from homogenous non-normal densities. This paper illustrates what happens when the EM algorithm for normal mixtures is applied to a distribution that is a homogeneous non-mixture distribution. In particular, a population-based EM algorithm for finite mixtures is introduced and applied directly to density functions instead of sample data. The population-based EM algorithm is used to find finite mixture approximations to common homogeneous distributions. An example regarding the nature of a placebo response in drug treated depressed subjects is used to illustrate ideas. PMID:18974843

  20. In vitro studies on degradation of synthetic dye mixture by Comamonas sp. VS-MH2 and evaluation of its efficacy using simulated microcosm.

    PubMed

    Pathak, Hilor; Patel, Sonal; Rathod, Meeta; Chauhan, Kishor

    2011-11-01

    Reactive azo dyes are considered as one of the most detrimental pollutants from industrial effluents and therefore their biodegradation is receiving constant scientific consideration. A bacterial isolate VS-MH2, originating from dye contaminated sites of Gujarat, India, was exploited for its ability to degrade a synthetic dye mixture (SDM) (comprising of four azo reactive dyes) under static conditions. The identification of the isolate by 16S rRNA gene sequencing revealed it to be Comamonas sp. The biodegradation of the SDM was analyzed by UV-vis spectroscopy, IR spectroscopy and GC-MS analysis. The isolate showed high metabolic activity towards SDM and degraded it completely (100 mg L(-1)) within 30 h at pH 7 and 35 °C. Simulated microcosm studies in the presence and absence of indigenous microflora confirmed the ability of Comamonas sp. VS-MH2 for dye degradation and to colonize the soil. This is the first investigation reporting the degradation of SDM by Comamonas sp. under simulated soil microcosms. Copyright © 2011 Elsevier Ltd. All rights reserved.

  1. Different percentages of false-positive results obtained using five methods for the calculation of reference change values based on simulated normal and ln-normal distributions of data.

    PubMed

    Lund, Flemming; Petersen, Per Hyltoft; Fraser, Callum G; Sölétormos, György

    2016-11-01

    Background Reference change values provide objective tools to assess the significance of a change in two consecutive results for a biomarker from an individual. The reference change value calculation is based on the assumption that within-subject biological variation has random fluctuation around a homeostatic set point that follows a normal (Gaussian) distribution. This set point (or baseline in steady-state) should be estimated from a set of previous samples, but, in practice, decisions based on reference change value are often based on only two consecutive results. The original reference change value was based on standard deviations according to the assumption of normality, but was soon changed to coefficients of variation (CV) in the formula (reference change value = ± Z ċ 2(½) ċ CV). Z is being dependent on the desired probability of significance, which also defines the percentages of false-positive results. The aim of this study was to investigate false-positive results using five different published methods for calculation of reference change value. Methods The five reference change value methods were examined using normally and ln-normally distributed simulated data. Results One method performed best in approaching the theoretical false-positive percentages on normally distributed data and another method performed best on ln-normally distributed data. The commonly used reference change value method based on two results (without use of estimated set point) performed worst both on normally distributed and ln-normally distributed data. Conclusions The optimal choice of method to calculate reference change value limits requires knowledge of the distribution of data (normal or ln-normal) and, if possible, knowledge of the homeostatic set point.

  2. Molecular dynamics simulations and Kelvin probe force microscopy to study of cholesterol-induced electrostatic nanodomains in complex lipid mixtures.

    PubMed

    Drolle, E; Bennett, W F D; Hammond, K; Lyman, E; Karttunen, M; Leonenko, Z

    2017-01-04

    The molecular arrangement of lipids and proteins within biomembranes and monolayers gives rise to complex film morphologies as well as regions of distinct electrical surface potential, topographical and electrostatic nanoscale domains. To probe these nanodomains in soft matter is a challenging task both experimentally and theoretically. This work addresses the effects of cholesterol, lipid composition, lipid charge, and lipid phase on the monolayer structure and the electrical surface potential distribution. Atomic force microscopy (AFM) was used to resolve topographical nanodomains and Kelvin probe force microscopy (KPFM) to resolve electrical surface potential of these nanodomains in lipid monolayers. Model monolayers composed of dipalmitoylphosphatidylcholine (DPPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2-dioleoyl-sn-glycero-3-[phospho-rac-(3-lysyl(1-glycerol))] (DOPG), and cholesterol were studied. It is shown that cholesterol changes nanoscale domain formation, affecting both topography and electrical surface potential. The molecular basis for differences in electrical surface potential was addressed with atomistic molecular dynamics (MD). MD simulations are compared the experimental results, with 100 s of mV difference in electrostatic potential between liquid-disordered bilayer (Ld, less cholesterol and lower chain order) and a liquid-ordered bilayer (Lo, more cholesterol and higher chain order). Importantly, the difference in electrostatic properties between Lo and Ld phases suggests a new mechanism by which membrane composition couples to membrane function.

  3. Molecular dynamics simulations and Kelvin probe force microscopy to study of cholesterol-induced electrostatic nanodomains in complex lipid mixtures

    NASA Astrophysics Data System (ADS)

    Drolle, E.; Bennett, W. F. D.; Hammond, K.; Lyman, E.; Karttunen, M.; Leonenko, Z.

    The molecular arrangement of lipids and proteins within biomembranes and monolayers gives rise to complex film morphologies as well as regions of distinct electrical surface potential, topographical and electrostatic nanoscale domains. To probe these nanodomains in soft matter is a challenging task both experimentally and theoretically. This work addresses the effects of cholesterol, lipid composition, lipid charge, and lipid phase on the monolayer structure and the electrical surface potential distribution. Atomic Force Microscopy (AFM) was used to resolve topographical nanodomains and Kelvin Probe Force Microscopy (KPFM) to resolve electrical surface potential of these nanodomains in lipid monolayers. Model monolayers composed of dipalmitoylphosphatidylcholine (DPPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1,2-dioleoyl-sn-glycero-3-[phospho-rac-(3-lysyl(1-glycerol))] (DOPG), sphingomyelin, and cholesterol were studied. It is shown that cholesterol changes nanoscale domain formation, affecting both topography and electrical surface potential. The molecular basis for differences in electrical surface potential was addressed with atomistic molecular dynamics (MD). MD simulations qualitatively match the experimental results, with 100s of mV difference in electrostatic potential between liquid-disordered bilayer (Ld, less cholesterol and lower chain order) and a liquid-ordered bilayer (Lo, more cholesterol and higher chain order). Importantly, the difference in electrostatic properties between Lo and Ld phases suggests a new mechanism by which membrane composition couples to membrane function.

  4. Molecular dynamics simulations on desulfurization of n-octane/thiophene mixture using silica filled polydimethylsiloxane nanocomposite membranes

    NASA Astrophysics Data System (ADS)

    Shariatinia, Zahra; Mazloom Jalali, Azin; Afshar Taromi, Faramarz

    2016-03-01

    Molecular dynamics (MD) simulations were performed at 298.15 K and 1 atm in order to study microstructure and transport behaviors of polydimethylsiloxane (PDMS) membranes containing 0%-8% SiO2 nanoparticles used for the separation of thiophene from n-octane. It was found that the fractional free volume (FFV) of 0% SiO2 was the highest (47.24%) among five nanocomposite membranes and addition of 2%-8% silica nanoparticles led to dramatic decrease in the FFV of the cells. The x-ray diffraction (XRD) patterns of all membranes showed that they had a semi-crystalline structure containing a broad peak around 15°-18°. The radial distribution function (RDF) analysis proved that the smallest C(CH2-octane)-O(SiO2), C(PDMS)-O(SiO2) and H(thiophene)-O(SiO2) distances were present in 4% SiO2 membrane reflecting the silica-octane, silica-polymer and silica-thiophene interactions were the strongest in this membrane. The mean squared displacement (MSD) and diffusion coefficients of n-octane were both small in the 6% silica membrane but they were high for thiophene suggesting this membrane was the most suitable for the desulfurization process and separation of thiophene from n-octane.

  5. Simulation of the effects of microtubules in the cortical rotation of amphibian embryos in normal and zero gravity.

    PubMed

    Nouri, Comron; Tuszynski, Jack A; Wiebe, Mark W; Gordon, Richard

    2012-09-01

    This paper reports the results of computer modeling of microtubules that end up in the cortical region of a one-cell amphibian embryo, prior to the first cell division. Microtubules are modeled as initially randomly oriented semi-flexible rods, represented by several lines of point-masses interacting with one another like masses on springs with longitudinal and transverse stiffness. They are also considered to be space-filling rods floating in a viscous fluid (cytoplasm) experiencing drag forces and buoyancy from the fluid under a variable gravity field to test gravitational effects. Their randomly distributed interactions with the surrounding spherical container (the cell membrane) have a statistical nonzero average that creates a torque causing a rotational displacement between the cytoplasm and the rigid cortex. The simulation has been done for zero and normal gravity and it validates the observation that cortical rotation occurs in microgravity as well as on Earth. The speed of rotation depends on gravity, but is still substantial in microgravity.

  6. A stochastic approximation algorithm for estimating mixture proportions

    NASA Technical Reports Server (NTRS)

    Sparra, J.

    1976-01-01

    A stochastic approximation algorithm for estimating the proportions in a mixture of normal densities is presented. The algorithm is shown to converge to the true proportions in the case of a mixture of two normal densities.

  7. Molecular responses to stress induced in normal human caucasian melanocytes in culture by exposure to simulated solar UV.

    PubMed

    Marrot, Laurent; Belaïdi, Jean-Philippe; Jones, Christophe; Perez, Philippe; Meunier, Jean-Roch

    2005-01-01

    Melanocytes play a central role in the response of skin to sunlight exposure. They are directly involved in UV-induced pigmentation as a defense mechanism. However, their alteration can lead to melanoma, a process where the role of sun overexposure is highly probable. The transformation process whereby UV damage may result in melanoma initiation is poorly understood, especially in terms of UV-induced genotoxicity in pigmented cells, where melanin can act either as a sunscreen or as a photosensitizer. The aim of this study was to analyze the behavior of melanocytes from fair skin under irradiation mimicking environmental sunlight in terms of spectral power distribution. To do this, normal human Caucasian melanocytes in culture were exposed to simulated solar UV (SSUV, 300-400 nm). Even at relatively high doses (until 20 min exposure, corresponding to 12 kJ/m2 UV-B and 110 kJ/m2 UV-A), cell death was limited, as shown by cell viability and low occurrence of apoptosis (caspase-3 activation). Moreover, p53 accumulation was three times lower in melanocytes than in unpigmented cells such as fibroblasts after SSUV exposure. However, an important fraction of melanocyte population was arrested in G2-M phase, and this correlated well with a high induction level of the gene GADD45, 4 h after exposure. Among the genes involved in DNA repair, gene XPC was the most inducible because its expression increased more than two-fold 15 h after a 20 min exposure, whereas expression of P48 was only slightly increased. In addition, an early induction of Heme Oxygenase 1 (HO1) gene, a typical response to oxidative stress, was also observed for the first time in melanocytes. Interestingly, this induction remained significant when melanocytes were exposed to UV-A radiation only (320-400 nm), and stimulation of melanogenesis before irradiation further increased HO1 induction. These results were obtained with normal human cells after exposure to SSUV radiation, which mimicked natural sunlight

  8. 14 CFR 27.1147 - Mixture controls.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Mixture controls. 27.1147 Section 27.1147... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 27.1147 Mixture controls. If there are mixture controls, each engine must have a separate control and the controls must...

  9. 14 CFR 27.1147 - Mixture controls.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Mixture controls. 27.1147 Section 27.1147... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 27.1147 Mixture controls. If there are mixture controls, each engine must have a separate control and the controls must...

  10. 14 CFR 27.1147 - Mixture controls.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Mixture controls. 27.1147 Section 27.1147... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 27.1147 Mixture controls. If there are mixture controls, each engine must have a separate control and the controls must...

  11. 14 CFR 27.1147 - Mixture controls.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Mixture controls. 27.1147 Section 27.1147... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 27.1147 Mixture controls. If there are mixture controls, each engine must have a separate control and the controls must...

  12. 14 CFR 27.1147 - Mixture controls.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Mixture controls. 27.1147 Section 27.1147... STANDARDS: NORMAL CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 27.1147 Mixture controls. If there are mixture controls, each engine must have a separate control and the controls must...

  13. Dynamic Contact Stress Patterns on the Tibial Plateaus during Simulated Gait: A Novel Application of Normalized Cross Correlation

    PubMed Central

    Wang, Hongsheng; Chen, Tony; Torzilli, Peter; Warren, Russell; Maher, Suzanne

    2014-01-01

    The spatial distribution and pattern of local contact stresses within the knee joint during activities of daily living have not been fully investigated. The objective of this study was to determine if common contact stress patterns exist on the tibial plateaus of human knees during simulated gait. To test this hypothesis, we developed a novel normalized cross-correlation (NCC) algorithm and applied it to the contact stresses on the tibial plateaus of twelve human cadaveric knees subjected to multi-directional loads mimicking gait. The contact stress profiles at different locations on the tibial plateaus were compared, where regions with similar contact stress patterns were identified across specimens. Three consistent regional patterns were found, among them two most prominent contact stress patterns were shared by 9 to 12 of all the knees and the third pattern was shared by 6 to 8 knees. The first pattern was located at the posterior aspect of the medial tibial plateau and had a single peak stress that occurred during the early stance phase. The second pattern was located at the central-posterior aspects of the lateral plateau and consisted of two peak stresses coincident with the timing of peak axial force at early and late stance. The third pattern was found on the anterior aspect of cartilage-to-cartilage contact region on the medial plateau consisted of double peak stresses. The differences in the location and profile of the contact stress patterns suggest that the medial and lateral menisci function to carry load at different points in the gait cycle: with the posterior aspect of the medial meniscus consistently distributing load only during the early phase of stance, and the posterior aspect of the lateral meniscus consistently distributing load during both the early and late phases of stance. This novel approach can help identify abnormalities in knee contact mechanics and provide a better understanding of the mechanical pathways leading to post

  14. On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

    NASA Astrophysics Data System (ADS)

    Espinosa, J. R.; Young, J. M.; Jiang, H.; Gupta, D.; Vega, C.; Sanz, E.; Debenedetti, P. G.; Panagiotopoulos, A. Z.

    2016-10-01

    Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones binary mixtures were performed to explore the origin of reported discrepancies between solubilities obtained by direct interfacial simulations and values obtained from the chemical potentials of the crystal and solution phases. We find that the key cause of these discrepancies is the use of crystal slabs of insufficient width to eliminate finite-size effects. We observe that for NaCl crystal slabs thicker than 4 nm (in the direction perpendicular to the interface), the same solubility values are obtained from the direct coexistence and chemical potential routes, namely, 3.7 ± 0.2 molal at T = 298.15 K and p = 1 bar for the JC-SPC/E model. Such finite-size effects are absent in the Lennard-Jones system and are likely caused by surface dipoles present in the salt crystals. We confirmed that μs-long molecular dynamics runs are required to obtain reliable solubility values from direct coexistence calculations, provided that the initial solution conditions are near the equilibrium solubility values; even longer runs are needed for equilibration of significantly different concentrations. We do not observe any effects of the exposed crystal face on the solubility values or equilibration times. For both the NaCl and Lennard-Jones systems, the use of a spherical crystallite embedded in the solution leads to significantly higher apparent solubility values relative to the flat-interface direct coexistence calculations and the chemical potential values. Our results have broad implications for the determination of solubilities of molecular models of ionic systems.

  15. On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures.

    PubMed

    Espinosa, J R; Young, J M; Jiang, H; Gupta, D; Vega, C; Sanz, E; Debenedetti, P G; Panagiotopoulos, A Z

    2016-10-21

    Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones binary mixtures were performed to explore the origin of reported discrepancies between solubilities obtained by direct interfacial simulations and values obtained from the chemical potentials of the crystal and solution phases. We find that the key cause of these discrepancies is the use of crystal slabs of insufficient width to eliminate finite-size effects. We observe that for NaCl crystal slabs thicker than 4 nm (in the direction perpendicular to the interface), the same solubility values are obtained from the direct coexistence and chemical potential routes, namely, 3.7 ± 0.2 molal at T = 298.15 K and p = 1 bar for the JC-SPC/E model. Such finite-size effects are absent in the Lennard-Jones system and are likely caused by surface dipoles present in the salt crystals. We confirmed that μs-long molecular dynamics runs are required to obtain reliable solubility values from direct coexistence calculations, provided that the initial solution conditions are near the equilibrium solubility values; even longer runs are needed for equilibration of significantly different concentrations. We do not observe any effects of the exposed crystal face on the solubility values or equilibration times. For both the NaCl and Lennard-Jones systems, the use of a spherical crystallite embedded in the solution leads to significantly higher apparent solubility values relative to the flat-interface direct coexistence calculations and the chemical potential values. Our results have broad implications for the determination of solubilities of molecular models of ionic systems.

  16. Shock tube spectroscopy of C3 + C2H mixture in the 140 to 700 nm range. [for Jovian entry probe ablation layer simulation

    NASA Technical Reports Server (NTRS)

    Prakash, S. G.; Park, C.

    1979-01-01

    Absorption spectroscopy has been performed in the reflected-shock region of a shock tube. Acetylene was shock-heated to produce a mixture, at around 4000 K, rich in C3 and C2H to simulate the ablation layer over the Jovian entry probe, and the spectral range from 140 to 700 nm was surveyed with an evacuable spectrograph. The observed spectra were dominated by those of C2 and C3 and an unknown band at wavelengths below 300 nm. The cross sections of the C3 Swings band in the 300 to 450 nm range agreed with previous measurements within a factor of 1.5. No absorption was observed in the wavelength range from 550 to 700 nm. The unknown broadband absorption with a peak cross section of 4 times 10 to the minus 17/sq cm at around 170 nm was attributed tentatively to the C2H radical. A preliminary calculation showed that the newly found absorption band would reduce the radiative heat flux to the stagnation point wall by about 12.5% in a typical flight condition.

  17. Three-Dimensional Numerical Simulation of Pure Solutocapillary Flow in a Shallow Annular Pool for Mixture Fluid with High Schmidt Number

    NASA Astrophysics Data System (ADS)

    Chen, Jie-Chao; Zhang, Li; Li, You-Rong; Yu, Jia-Jia

    2016-04-01

    In order to understand the characteristics of pure solutocapillary flow in a shallow annular pool subjected to a constant radial solutal gradient, a series of three-dimensional numerical simulations were performed. The annular pool was filled with the toluene/n-hexane mixture fluid with the Schmidt number of 142.8. The inner and outer cylinders were respectively maintained at low and high solutal concentrations. Aspect ratio of the annular pool is fixed at ɛ = 0.15 or 0.05. Results indicate that the solutocapillary flow is steady and axisymmetric at a small solutal capillary Reynolds number. The surface fluid flows radially from the inner cylinder toward the outer cylinder and a return flow exists near the bottom. With the increase of the solutal capillary Reynolds number, an axisymmetric oscillatory flow firstly appears and then becomes a three-dimensional oscillatory flow at ɛ = 0.15. Whereas at ɛ = 0.05 a direct transition from the steady and axisymmetric flow to the three-dimensional oscillatory flow is observed. Three types of the flow instabilities are the standing wave, hydrosolutal wave and source/sink type wave instabilities. Furthermore, the physical mechanism of the flow destabilization is analyzed.

  18. Evaluating the Effects of Tri-Butyl Phosphate and Normal Paraffin Hydrocarbon in Simulated Low-Activity Waste Solution on Ion Exchange

    SciTech Connect

    Adu-Wusu, K.

    2003-05-13

    Ultrafiltration and ion exchange are among the pretreatment processes selected for the WTP at the Hanford Site. This study is the second part of a two-part study on Evaluating the Effects of Tri-Butyl Phosphate and Normal Paraffin Hydrocarbon in Simulated Low-Activity Waste Solution on Ultrafiltration and Ion Exchange.

  19. Improvements of the two-dimensional FDTD method for the simulation of normal- and superconducting planar waveguides using time series analysis

    SciTech Connect

    Hofschen, S.; Wolff, I.

    1996-08-01

    Time-domain simulation results of two-dimensional (2-D) planar waveguide finite-difference time-domain (FDTD) analysis are normally analyzed using Fourier transform. The introduced method of time series analysis to extract propagation and attenuation constants reduces the desired computation time drastically. Additionally, a nonequidistant discretization together with an adequate excitation technique is used to reduce the number of spatial grid points. Therefore, it is possible to reduce the number of spatial grid points. Therefore, it is possible to simulate normal- and superconducting planar waveguide structures with very thin conductors and small dimensions, as they are used in MMIC technology. The simulation results are compared with measurements and show good agreement.

  20. Breakdown electric fields in dissociated hot gas mixtures of sulfur hexafluoride including teflon: Calculations with experimental validations and utilization in fluid dynamics arc simulations

    NASA Astrophysics Data System (ADS)

    Yousfi, M.; Merbahi, N.; Reichert, F.; Petchanka, A.

    2017-03-01

    Measurements of breakdown voltage Vb, gas temperature Tg, and density N and the associated critical electric field Ecr/N are performed in hot dissociated SF6 highly diluted in argon and in hot dissociated SF6 mixed with PTFE (Polytetrafluoroethylene or C2F4) also highly diluted in argon. Gases are heated using a microwave source and optical emission spectroscopy is used for measurements of Tg and N while Vb is measured from a specific inter-electrode arrangement placed inside of the cell of the hot gas conditioning. The experimental Ecr/N data in the numerous considered cases of gas temperatures and compositions have been used to evaluate and validate the sets of the collision cross sections of the 11 species involved in hot dissociated SF6 (i.e., SF6, SF5, SF4, S2F2, SF3, SF2, SF, S2, F2, F, and S), the 13 additional species involved either in hot C2F4 or CF4 (C2F6, C2F4, C2F2, CF4, CF3, CF2, CF, F2, F and carbon species as C, C2, C3, C4) and also the 2 further species (CS and CS2) present only in the considered mixtures SF6 + C2F4. The fitted sets of collision cross sections of all these 26 species are then used without argon dilution in hot SF6 and hot SF6 + C2F4 mixtures to calculate and to analyze the Ecr/N data obtained for a wide range of gas temperature (up to 4000 K) and gas pressure (8 bar and more) using a rigorous multi-term solution of the Boltzmann equation for electron energy distribution function and standard calculations of hot gas composition for the species proportions. Such Ecr/N data have been then successfully used to evaluate from a Computational Fluid Dynamics model the switching capacity at terminal fault from a coupled simulation of the electrostatic field and the hot gas flow after current zero.

  1. Simulations of exercise and brain effects of acute exposure to carbon monoxide in normal and vascular-diseased persons.

    EPA Science Inventory

    At some level, carboxyhemoglobin (RbCO) due to inhalation of carbon monoxide (CO) reduces maximum exercise duration in normal and ischemic heart patients. At high RbCO levels in normal subjects, brain function is also affected and behavioral performance is impaired. These are fin...

  2. Simulations of exercise and brain effects of acute exposure to carbon monoxide in normal and vascular-diseased persons.

    EPA Science Inventory

    At some level, carboxyhemoglobin (RbCO) due to inhalation of carbon monoxide (CO) reduces maximum exercise duration in normal and ischemic heart patients. At high RbCO levels in normal subjects, brain function is also affected and behavioral performance is impaired. These are fin...

  3. Permeability evolution of normal faults with clay smear: insights from structural observations in water saturated sandbox models and numerical simulations

    NASA Astrophysics Data System (ADS)

    Kettermann, Michael; Urai, Janos L.; Vrolijk, Peter J.

    2017-04-01

    Fault processes are complex phenomena that defy reliable prediction. Clay smear in particular is difficult to predict for sub-surface flow applications and would benefit from an improved understanding of controlling processes. In this study, we present a series of water-saturated sandbox experiments producing large clay smear surfaces up to 500 cm2. In these experiments, we couple across-fault flow measurements with structural analysis of post-mortem excavated clay smear surfaces. To develop a tool for evaluating the evolving fault structure during formation, we compare measured flow data to simplified numerical flow simulations. Results show diagnostic relationships between the observed fault structures and measured cross-fault flow. In experiments with one or two clay layers and a cumulative thickness of 10 mm and 100 mm displacement, we observe that normally consolidated clay, in a structural domain of graben faulting, initially yields in hybrid brittle/ductile failure. Characteristic for this type of failure is an early breaching of the clay layer by brittle fracturing causing increased cross-fault flow. However, the type of failure varies laterally and shear failure occurs as well. We observed that holes preferably form beneath extensional parts of the footwall cutoff. These can be identified in map-view as the fault curves towards the hanging wall. During the evolution of the fault, this is typically followed by fault back-stepping, formation of clay smears and reworking of clay fragments in the fault. These processes lead to slower increases of cross-fault flux. Holes that formed during the early breaching of the clay layer mostly remain open during the evolution of a fault, although there is some evidence for occasional resealing of holes. Fault zones are segmented by fault lenses, breached relays and clay smears in which sand and clay mix by deformation. Experiments with two clay layers show that holes rarely form at the same position on the fault planes

  4. Determine the permeability of an amorphous mixture of polydimethylsiloxane and dealuminated zeolite ZSM-5 to various ethanol-water solutions using molecular simulations.

    EPA Science Inventory

    An amorphous mixture of PDMS and multi-cellular fragments of ZSM-5 is brought together to approximate the properties of a mixed matrix membrane of PDMS with ZSM-5. The permeability coefficient of the amorphous mixture for pure water is the product of the diffusion coefficient of...

  5. Determine the permeability of an amorphous mixture of polydimethylsiloxane and dealuminated zeolite ZSM-5 to various ethanol-water solutions using molecular simulations.

    EPA Science Inventory

    An amorphous mixture of PDMS and multi-cellular fragments of ZSM-5 is brought together to approximate the properties of a mixed matrix membrane of PDMS with ZSM-5. The permeability coefficient of the amorphous mixture for pure water is the product of the diffusion coefficient of...

  6. Hip range-of-motion (ROM) is less than normal after rotational acetabular osteotomy for developmental dysplasia of the hip: A simulated ROM analysis.

    PubMed

    Hamada, Hidetoshi; Takao, Masaki; Nakahara, Ichiro; Sakai, Takashi; Nishii, Takashi; Sugano, Nobuhiko

    2016-02-01

    The optimal reorientation of the acetabulum for developmental dysplasia of the hip (DDH) is unknown in terms of hip range-of-motion (ROM). The simulated ROMs of 52 DDHs after rotational acetabular osteotomy (RAO) with several patterns of femoral head coverage and those of 73 normal hips were analyzed using computer models reconstructed from CT images. After RAO with a lateral center edge angle (LCEA) of 30° and an anterior center edge angle (ACEA) of 55° producing coverage similar to that of normal hips, the maximal flexion and maximal internal rotation at 110° flexion with 20° adduction were significantly smaller than those of the normal group. To achieve ROMs after RAO similar to those of the normal group, an LCEA of 30° with an ACEA of 45°, an LCEA of 25° with an ACEA of 45° to 50°, and an LCEA of 20° with an ACEA of 50° could be preferred angles to target, even though they provided smaller coverage than that of normal hips. After RAO producing femoral head coverage similar to that of normal hips, the maximal flexion and the maximal internal rotation at 110° flexion with 20° adduction were significantly smaller than those of the normal group.

  7. Use of Finite Difference Time Domain Simulations and Debye Theory for Modelling the Terahertz Reflection Response of Normal and Tumour Breast Tissue

    PubMed Central

    Fitzgerald, Anthony J.; Pickwell-MacPherson, Emma; Wallace, Vincent P.

    2014-01-01

    The aim of this work was to evaluate the capabilities of Debye theory combined with Finite Difference Time Domain (FDTD) methods to simulate the terahertz (THz) response of breast tissues. Being able to accurately model breast tissues in the THz regime would facilitate the understanding of image contrast parameters used in THz imaging of breast cancer. As a test case, the model was first validated using liquid water and simulated reflection pulses were compared to experimental measured pulses with very good agreement (p = 1.00). The responses of normal and cancerous breast tissues were simulated with Debye properties and the correlation with measured data was still high for tumour (p = 0.98) and less so for normal breast (p = 0.82). Sections of the time domain pulses showed clear differences that were also evident in the comparison of pulse parameter values. These deviations may arise from the presence of adipose and other inhomogeneities in the breast tissue that are not accounted for when using the Debye model. In conclusion, the study demonstrates the power of the model for simulating THz reflection imaging; however, for biological tissues extra Debye terms or a more detailed theory may be required to link THz image contrast to physiological composition and structural changes of breast tissue associated with differences between normal and tumour tissues. PMID:25010734

  8. Thrust Augmentation of a Turbojet Engine at Simulated Flight Conditions by Introduction of a Water-Alcohol Mixture into the Compressor

    NASA Technical Reports Server (NTRS)

    Useller, James W.; Auble, Carmon M.; Harvey, Ray W., Sr.

    1952-01-01

    An investigation was conducted at simulated high-altitude flight conditions to evaluate the use of compressor evaporative cooling as a means of turbojet-engine thrust augmentation. Comparison of the performance of the engine with water-alcohol injection at the compressor inlet, at the sixth stage of the compressor, and at the sixth and ninth stages was made. From consideration of the thrust increases achieved, the interstage injection of the coolant was considered more desirable preferred over the combined sixth- and ninth-stage injection because of its relative simplicity. A maximum augmented net-thrust ratio of 1.106 and a maximum augmented jet-thrust ratio of 1.062 were obtained at an augmented liquid ratio of 2.98 and an engine-inlet temperature of 80 F. At lower inlet temperatures (-40 to 40 F), the maximum augmented net-thrust ratios ranged from 1.040 to 1.076 and the maximum augmented jet-thrust ratios ranged from 1.027 to 1.048, depending upon the inlet temperature. The relatively small increase in performance at the lower inlet-air temperatures can be partially attributed to the inadequate evaporation of the water-alcohol mixture, but the more significant limitation was believed to be caused by the negative influence of the liquid coolant on engine- component performance. In general, it is concluded that the effectiveness of the injection of a coolant into the compressor as a means of thrust augmentation is considerably influenced by the design characteristics of the components of the engine being used.

  9. On the phase and interface behavior along the three-phase line of ternary Lennard-Jones mixtures: a collaborative approach based on square gradient theory and molecular dynamics simulations.

    PubMed

    Garrido, José Matías; Quinteros-Lama, Héctor; Piñeiro, Manuel M; Mejía, Andrés; Segura, Hugo

    2014-07-07

    This work focuses on the application of a two-way approach, where Molecular Dynamics (MD) simulations and the Square Gradient Theory (SGT) have been used for describing the phase and interface behavior of binary and ternary Lennard-Jones (LJ) mixtures, along a condition of three-phase equilibrium. The unequivocal correspondence between MD and SGT has been achieved by using the global phase diagram of binary mixtures composed by equally sized Lennard-Jones molecules, from which representative molecular parameters for Type-I, Type-II, and Type-III systems have been determined. The so selected binaries have been used then to scale the behavior of a ternary mixture characterized by complex phase equilibrium patterns. For the case of the theoretical SGT approach applied to the Lennard-Jones equation of state was used for predicting phase equilibrium and interfacial properties. In addition the corresponding MD simulations of these macroscopic properties have been conducted for the LJ potential by using equivalent molecular parameters and conditions than in the theoretical approach. Excellent agreement has been observed between the predictions obtained from theory and simulations. Particularly, our results concerning the characterization of the three phase line of a binary Type-III mixture indicate that the bulk liquid (α) and the bulk gas (G) regions are sharply separated by a bulk liquid region (β) for all the explored temperature, pressure, and concentration conditions. The structural analysis of these bulk phases reveals that a secondary liquid phase (β) perfectly wets the liquid-gas interface (α-G), as previously found for Type-II mixture [A. Mejía and L. F. Vega, J. Chem. Phys. 124, 244505 (2006)]. The exploration along the three-phase line for the ternary mixture shows good agreement between SGT and MD. Particularly, we observed the specific influence of a third component in the phase and interface behavior. From all the previous results, we conclude that the

  10. A piloted simulation investigation of the normal load factor and longitudinal thrust required for air-to-air acquisition and tracking

    NASA Technical Reports Server (NTRS)

    Whalley, Matthew S.

    1993-01-01

    A piloted simulation study was performed by the U.S. Army Aeroflighydynamics Directorate to develop insight into the maneuverability requirements for aggressive helicopter maneuvering tasks such as air-to-air combat. Both a conventional helicopter and a helicopter with auxiliary thrust were examined. The aircraft parameters of interest were the normal and longitudinal load factor envelopes. Of particular interest were the mission performance and handling qualities tradeoffs with the parameters of interest. Two air-to-air acquisition and tracking tasks and a return-to-cover task were performed to assess mission performance. Results indicate that without auxiliary thrust, the ownship normal load factor capability needs to match that of the adversary in order to provide satisfactory handling qualities. Auxiliary thrust provides significant handling qualities advantages and can be substituted to some extent for normal load factor capability. Auxiliary thrust levels as low as 0.2 thrust/weight can provide significant handling qualities advantages.

  11. Simulation of zincblende AlGaN/GaN high electron mobility transistors for normally-off operation

    NASA Astrophysics Data System (ADS)

    Grady, R.; Bayram, C.

    2017-07-01

    In this work we investigate design parameters enabling normally-off operation of zincblende (ZB-) phase Al X Ga(1-X)N/GaN high electron mobility transistors (HEMTs) via Synopsys Sentaurus Technology Computer Aided Design (TCAD). As ZB-phase III-nitrides are polarization-free, the 2D electron gas (2DEG) channel at the Al X Ga(1-X)N/GaN heterojunction is formed through intentional δ-doping part of the Al X Ga(1-X)N barrier layer. The impact of each of the design parameters (i.e. Al-content and thickness of Al X Ga(1-X)N barrier; δ-doping location (within the Al X Ga(1-X)N barrier), δ-doped Al X Ga(1-X)N layer thickness and its doping amount; gate metal) are studied in detail and design trade-offs are reported. We show that work function of the gate metal impacts normally-off behavior and turn-on voltage considerably. Our results suggest that Al-content of 35% or less in the Al X Ga(1-X)N barrier results in a normally-off behavior whereas Al X Ga(1-X)N barrier thickness is effective in controlling the turn-on voltage. Overall, we provide design guidelines in controlling the normally-on/-off operation, threshold voltage, and 2DEG density in ZB-phase AlGaN/GaN HEMT technology.

  12. TMVOC-MP: a parallel numerical simulator for Three-PhaseNon-isothermal Flows of Multicomponent Hydrocarbon Mixtures inporous/fractured media

    SciTech Connect

    Zhang, Keni; Yamamoto, Hajime; Pruess, Karsten

    2008-02-15

    TMVOC-MP is a massively parallel version of the TMVOC code (Pruess and Battistelli, 2002), a numerical simulator for three-phase non-isothermal flow of water, gas, and a multicomponent mixture of volatile organic chemicals (VOCs) in multidimensional heterogeneous porous/fractured media. TMVOC-MP was developed by introducing massively parallel computing techniques into TMVOC. It retains the physical process model of TMVOC, designed for applications to contamination problems that involve hydrocarbon fuels or organic solvents in saturated and unsaturated zones. TMVOC-MP can model contaminant behavior under 'natural' environmental conditions, as well as for engineered systems, such as soil vapor extraction, groundwater pumping, or steam-assisted source remediation. With its sophisticated parallel computing techniques, TMVOC-MP can handle much larger problems than TMVOC, and can be much more computationally efficient. TMVOC-MP models multiphase fluid systems containing variable proportions of water, non-condensible gases (NCGs), and water-soluble volatile organic chemicals (VOCs). The user can specify the number and nature of NCGs and VOCs. There are no intrinsic limitations to the number of NCGs or VOCs, although the arrays for fluid components are currently dimensioned as 20, accommodating water plus 19 components that may be either NCGs or VOCs. Among them, NCG arrays are dimensioned as 10. The user may select NCGs from a data bank provided in the software. The currently available choices include O{sub 2}, N{sub 2}, CO{sub 2}, CH{sub 4}, ethane, ethylene, acetylene, and air (a pseudo-component treated with properties averaged from N{sub 2} and O{sub 2}). Thermophysical property data of VOCs can be selected from a chemical data bank, included with TMVOC-MP, that provides parameters for 26 commonly encountered chemicals. Users also can input their own data for other fluids. The fluid components may partition (volatilize and/or dissolve) among gas, aqueous, and NAPL

  13. Effects of Pleiotrophin Overexpression on Mouse Skeletal Muscles in Normal Loading and in Actual and Simulated Microgravity

    PubMed Central

    Liantonio, Antonella; De Bellis, Michela; Cannone, Maria; Sblendorio, Valeriana; Conte, Elena; Mele, Antonietta; Tricarico, Domenico; Tavella, Sara; Ruggiu, Alessandra; Cancedda, Ranieri; Ohira, Yoshinobu; Danieli-Betto, Daniela; Ciciliot, Stefano; Germinario, Elena; Sandonà, Dorianna; Betto, Romeo; Desaphy, Jean-François

    2013-01-01

    Pleiotrophin (PTN) is a widespread cytokine involved in bone formation, neurite outgrowth, and angiogenesis. In skeletal muscle, PTN is upregulated during myogenesis, post-synaptic induction, and regeneration after crushing, but little is known regarding its effects on muscle function. Here, we describe the effects of PTN on the slow-twitch soleus and fast-twitch extensor digitorum longus (EDL) muscles in mice over-expressing PTN under the control of a bone promoter. The mice were maintained in normal loading or disuse condition, induced by hindlimb unloading (HU) for 14 days. Effects of exposition to near-zero gravity during a 3-months spaceflight (SF) into the Mice Drawer System are also reported. In normal loading, PTN overexpression had no effect on muscle fiber cross-sectional area, but shifted soleus muscle toward a slower phenotype, as shown by an increased number of oxidative type 1 fibers, and increased gene expression of cytochrome c oxidase subunit IV and citrate synthase. The cytokine increased soleus and EDL capillary-to-fiber ratio. PTN overexpression did not prevent soleus muscle atrophy, slow-to-fast transition, and capillary regression induced by SF and HU. Nevertheless, PTN exerted various effects on sarcolemma ion channel expression/function and resting cytosolic Ca2+ concentration in soleus and EDL muscles, in normal loading and after HU. In conclusion, the results show very similar effects of HU and SF on mouse soleus muscle, including activation of specific gene programs. The EDL muscle is able to counterbalance this latter, probably by activating compensatory mechanisms. The numerous effects of PTN on muscle gene expression and functional parameters demonstrate the sensitivity of muscle fibers to the cytokine. Although little benefit was found in HU muscle disuse, PTN may emerge useful in various muscle diseases, because it exerts synergetic actions on muscle fibers and vessels, which could enforce oxidative metabolism and ameliorate muscle

  14. Effects of pleiotrophin overexpression on mouse skeletal muscles in normal loading and in actual and simulated microgravity.

    PubMed

    Camerino, Giulia Maria; Pierno, Sabata; Liantonio, Antonella; De Bellis, Michela; Cannone, Maria; Sblendorio, Valeriana; Conte, Elena; Mele, Antonietta; Tricarico, Domenico; Tavella, Sara; Ruggiu, Alessandra; Cancedda, Ranieri; Ohira, Yoshinobu; Danieli-Betto, Daniela; Ciciliot, Stefano; Germinario, Elena; Sandonà, Dorianna; Betto, Romeo; Camerino, Diana Conte; Desaphy, Jean-François

    2013-01-01

    Pleiotrophin (PTN) is a widespread cytokine involved in bone formation, neurite outgrowth, and angiogenesis. In skeletal muscle, PTN is upregulated during myogenesis, post-synaptic induction, and regeneration after crushing, but little is known regarding its effects on muscle function. Here, we describe the effects of PTN on the slow-twitch soleus and fast-twitch extensor digitorum longus (EDL) muscles in mice over-expressing PTN under the control of a bone promoter. The mice were maintained in normal loading or disuse condition, induced by hindlimb unloading (HU) for 14 days. Effects of exposition to near-zero gravity during a 3-months spaceflight (SF) into the Mice Drawer System are also reported. In normal loading, PTN overexpression had no effect on muscle fiber cross-sectional area, but shifted soleus muscle toward a slower phenotype, as shown by an increased number of oxidative type 1 fibers, and increased gene expression of cytochrome c oxidase subunit IV and citrate synthase. The cytokine increased soleus and EDL capillary-to-fiber ratio. PTN overexpression did not prevent soleus muscle atrophy, slow-to-fast transition, and capillary regression induced by SF and HU. Nevertheless, PTN exerted various effects on sarcolemma ion channel expression/function and resting cytosolic Ca(2+) concentration in soleus and EDL muscles, in normal loading and after HU. In conclusion, the results show very similar effects of HU and SF on mouse soleus muscle, including activation of specific gene programs. The EDL muscle is able to counterbalance this latter, probably by activating compensatory mechanisms. The numerous effects of PTN on muscle gene expression and functional parameters demonstrate the sensitivity of muscle fibers to the cytokine. Although little benefit was found in HU muscle disuse, PTN may emerge useful in various muscle diseases, because it exerts synergetic actions on muscle fibers and vessels, which could enforce oxidative metabolism and ameliorate muscle

  15. Scale Mixture Models with Applications to Bayesian Inference

    NASA Astrophysics Data System (ADS)

    Qin, Zhaohui S.; Damien, Paul; Walker, Stephen

    2003-11-01

    Scale mixtures of uniform distributions are used to model non-normal data in time series and econometrics in a Bayesian framework. Heteroscedastic and skewed data models are also tackled using scale mixture of uniform distributions.

  16. Impact of Simulated Ostracism on Overweight and Normal-Weight Youths’ Motivation to Eat and Food Intake

    PubMed Central

    Salvy, Sarah-Jeanne; Bowker, Julie C.; Nitecki, Lauren A.; Kluczynski, Melissa A.; Germeroth, Lisa J.; Roemmich, James N.

    2010-01-01

    There is growing evidence that the experience of being ostracized can impair individuals abilities to self-regulate, which in turn, leads to negative health behaviors, such as increased unhealthy eating. Research has focused on adults, but deficits in eating regulation in response to ostracism may be particularly detrimental for overweight or obese youth. This study examines the effects of a brief episode of ostracism on the motivation to eat and food intake of overweight and normal-weight young adolescents (M age = 13.6 years). A computerized ball-tossing game (Cyberball) was used to induce ostracism or inclusion. Following the inclusion/ostracism manipulation, all participants completed an operant computer task to earn points exchangeable for portions of food or for time socializing with an unfamiliar peer. Participants’ responses for food and their subsequent energy intake were recorded. As hypothesized, ostracized overweight participants responded more for food and had a greater energy intake than overweight participants in the inclusion/control condition; whereas this was not the case for normal-weight participants. These results are important as studies indicate that overweight and obese youth may be at risk of social isolation and peer difficulties. Social adversity, if left unchanged, may increase the difficulty of promoting long-term changes in overweight youths’ health behaviors. PMID:21094193

  17. Impact of simulated ostracism on overweight and normal-weight youths' motivation to eat and food intake.

    PubMed

    Salvy, Sarah-Jeanne; Bowker, Julie C; Nitecki, Lauren A; Kluczynski, Melissa A; Germeroth, Lisa J; Roemmich, James N

    2011-02-01

    There is growing evidence that the experience of being ostracized can impair individuals' abilities to self-regulate, which in turn, leads to negative health behaviors, such as increased unhealthy eating. Research has focused on adults, but deficits in eating regulation in response to ostracism may be particularly detrimental for overweight or obese youth. This study examines the effects of a brief episode of ostracism on the motivation to eat and food intake of overweight and normal-weight young adolescents (M age=13.6 years). A computerized ball-tossing game (Cyberball) was used to induce ostracism or inclusion. Following the inclusion/ostracism manipulation, all participants completed an operant computer task to earn points exchangeable for portions of food or for time socializing with an unfamiliar peer. Participants' responses for food and their subsequent energy intake were recorded. As hypothesized, ostracized overweight participants responded more for food and had a greater energy intake than overweight participants in the inclusion/control condition; whereas this was not the case for normal-weight participants. These results are important as studies indicate that overweight and obese youth may be at risk of social isolation and peer difficulties. Social adversity, if left unchanged, may increase the difficulty of promoting long-term changes in overweight youths' health behaviors.

  18. SIMULATION OF NON-AZEOTROPIC REFRIGERANT MIXTURES FOR USE IN A DUAL-CIRCUIT REFRIGERATOR/FREEZER WITH COUNTERCURRENT HEAT EXCHANGES

    EPA Science Inventory

    The paper discusses a refrigerator/freezer (RF) system that has two complete and independent refrigeration cycles for the two compartments. It uses a non-azeotropic refrigerant mixture (NARM) in each cycle and countercurrent heat exchangers throughout. This RF is housed in a stan...

  19. SIMULATION OF NON-AZEOTROPIC REFRIGERANT MIXTURES FOR USE IN A DUAL-CIRCUIT REFRIGERATOR/FREEZER WITH COUNTERCURRENT HEAT EXCHANGES

    EPA Science Inventory

    The paper discusses a refrigerator/freezer (RF) system that has two complete and independent refrigeration cycles for the two compartments. It uses a non-azeotropic refrigerant mixture (NARM) in each cycle and countercurrent heat exchangers throughout. This RF is housed in a stan...

  20. Unrestricted Mixture Models for Class Identification in Growth Mixture Modeling

    ERIC Educational Resources Information Center

    Liu, Min; Hancock, Gregory R.

    2014-01-01

    Growth mixture modeling has gained much attention in applied and methodological social science research recently, but the selection of the number of latent classes for such models remains a challenging issue, especially when the assumption of proper model specification is violated. The current simulation study compared the performance of a linear…

  1. Simulation and analysis of the response of carbon-fiber composites and pyrolytic graphites to off-normal high heat loads

    SciTech Connect

    van der Laan, J.G.; Klippel, H.T.; van der Stad, R.C.L.; Bakker, C. )

    1991-07-01

    The response of plasma-facing materials to off-normal high heat loads expected in Next European Torus/International Thermonuclear Experimental Reactor (NET/ITER) disruptions has been studied by both experimental and numerical simulations. Experiments have been performed on a number of pyrolytic graphites and carbon-fiber composites. The measured erosion is compared with numerical predictions by a transient heat load code. The effect of variations in thermophysical material parameters on thermal erosion behavior is discussed. Cracking is observed on the surface of pyrolytic graphites, even below the erosion threshold.

  2. Variation of young normal-hearing thresholds measured using different audiometric earphones: implications for the acoustic coupler and the ear simulator.

    PubMed

    Lawton, B W

    2005-08-01

    This paper questions the necessity for two calibration devices to measure the acoustic output from different types of audiometric earphones. International standards give the audiometric zero for TDH39 earphones on the IEC 60318-3 acoustic coupler; the IEC 60318-1 ear simulator is intended for other supra-aural earphone types. If hearing threshold samples from young, healthy ears were found to be more variable using TDH39 earphones, then that earphone and its coupler might be taken out of service. The audiological literature yielded threshold survey results for over 5100 otologically normal ears of subjects aged 31 years or less. These independent samples showed smaller variation for TDH39 samples than for samples using other earphones; this finding does not support abandoning the TDH39 and its coupler. Nevertheless, benefits accrue from calibrating TDH39 output to the audiometric zero as measured on the ear simulator.

  3. Borehole Plugging Program (waste disposal). Report 2. Petrographic examination of several four-year-old laboratory developed grout mixtures

    SciTech Connect

    Rhoderick, J E; Buck, A D

    1981-09-01

    Specimens from five grout mixtures had been stored in either simulated brine groundwater at 73/sup 0/F or in laboratory air for approximately 4 years. The variables included type of cement, use of a natural pozzolan, and use of salt in two mixtures. Available specimens were inspected; a specimen stored wet and one stored dry from each grout mixture were examined by x-ray diffraction for phase composition and by scanning electron microscopy to study microstructure. The results showed that: cracking of specimens was common; it was believed to be due mainly to temperature change and/or moisture change effects; the mixture variables were generally not recognizable; and the phase composition and microstructure of the five grout mixtures were considered normal.

  4. Pyrolysis experiment of simulated exogenous complex organics synthesized from the gas mixtures of CO, NH3, and H2O by 3 MeV proton irradiation.

    PubMed

    Takano, Yoshinori; Tsuboi, Taiki; Tohnishi, Hisako; Kaneko, Takeo; Kobayashi, Kensei; Hashimoto, Hirofumi; Marumo, Katsumi

    2003-10-01

    High molecular weight organic matter synthesized from mixtures of carbon monoxide, ammonia and water gases similar to those found in the interstellar medium were irradiated with a 3 MeV proton beam and analyzed by Curie point pyrolysis with detection by gas chromatograph and mass spectrometer (Pyr-GC-MS). A wide variety of organic compounds, not only a number of amide compounds, but also hete