Science.gov

Sample records for normal mixtures simulation

  1. 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.)

  2. CLUSTERING CRITERIA AND MULTIVARIATE NORMAL MIXTURES

    EPA Science Inventory

    New clustering criteria for use when a mixture of multivariate normal distributions is an appropriate model are presented. They are derived from maximum likelihood and Bayesian approaches corresponding to different assumptions about the covariance matrices of the mixture componen...

  3. 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…

  4. 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…

  5. 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.

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

    NASA Astrophysics Data System (ADS)

    Gulliver, Eric A.

    The objective of this thesis to identify and develop techniques providing direct comparison between simulated and real packed particle mixture microstructures containing submicron-sized particles. This entailed devising techniques for simulating powder mixtures, producing real mixtures with known powder characteristics, sectioning real mixtures, interrogating mixture cross-sections, evaluating and quantifying the mixture interrogation process and for comparing interrogation results between mixtures. A drop and roll-type particle-packing model was used to generate simulations of random mixtures. The simulated mixtures were then evaluated to establish that they were not segregated and free from gross defects. A powder processing protocol was established to provide real mixtures for direct comparison and for use in evaluating the simulation. The powder processing protocol was designed to minimize differences between measured particle size distributions and the particle size distributions in the mixture. A sectioning technique was developed that was capable of producing distortion free cross-sections of fine scale particulate mixtures. Tessellation analysis was used to interrogate mixture cross sections and statistical quality control charts were used to evaluate different types of tessellation analysis and to establish the importance of differences between simulated and real mixtures. The particle-packing program generated crescent shaped pores below large particles but realistic looking mixture microstructures otherwise. Focused ion beam milling was the only technique capable of sectioning particle compacts in a manner suitable for stereological analysis. Johnson-Mehl and Voronoi tessellation of the same cross-sections produced tessellation tiles with different the-area populations. Control charts analysis showed Johnson-Mehl tessellation measurements are superior to Voronoi tessellation measurements for detecting variations in mixture microstructure, such as altered

  7. 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.

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

    PubMed

    Huang, Yangxin; Chen, Jiaqing; Yin, Ping

    2014-07-17

    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

  9. 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.

  10. Automated Separation of Stars and Normal Galaxies Based on Statistical Mixture Modeling with RBF Neural Networks

    NASA Astrophysics Data System (ADS)

    Qin, Dong-Mei; Guo, Ping; Hu, Zhan-Yi; Zhao, Yong-Heng

    2003-06-01

    For LAMOST, the largest sky survey program in China, the solution of the problem of automatic discrimination of stars from galaxies by spectra has shown that the results of the PSF test can be significantly refined. However, the problem is made worse when the redshifts of galaxies are not available. We present a new automatic method of star/(normal) galaxy separation, which is based on Statistical Mixture Modeling with Radial Basis Function Neural Networks (SMM-RBFNN). This work is a continuation of our previous one, where active and non-active celestial objects were successfully segregated. By combining the method in this paper and the previous one, stars can now be effectively separated from galaxies and AGNs by their spectra---a major goal of LAMOST, and an indispensable step in any automatic spectrum classification system. In our work, the training set includes standard stellar spectra from Jacoby's spectrum library and simulated galaxy spectra of E0, S0, Sa, Sb types with redshift ranging from 0 to 1.2, and the test set of stellar spectra from Pickles' atlas and SDSS spectra of normal galaxies with SNR of 13. Experiments show that our SMM-RBFNN is more efficient in both the training and testing stages than the BPNN (back propagation neural networks), and more importantly, it can achieve a good classification accuracy of 99.22% and 96.52%, respectively for stars and normal galaxies.

  11. 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.

  12. 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.

  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. Molecular dynamics simulations of a lithium/sodium carbonate mixture.

    PubMed

    Ottochian, Alistar; Ricca, Chiara; Labat, Frederic; Adamo, Carlo

    2016-03-01

    The diffusion and ionic conductivity of Li x Na1-x CO3 salt mixtures were studied by means of Molecular Dynamics (MD) simulations, using the Janssen and Tissen model (Janssen and Tissen, Mol Simul 5:83-98; 1990). These salts have received particular attention due to their central role in fuel cells technology, and reliable numerical methods that could perform as important interpretative tool of experimental data are thus required but still lacking. The chosen computational model nicely reproduces the main structural behaviour of the pure Li2CO3, Na2CO3 and K2CO3 carbonates, but also of their Li/K and Li/Na mixtures. However, it fails to accurately describe dynamic properties such as activation energies of diffusion and conduction processes, outlining the need to develop more accurate models for the simulation of molten salt carbonates. PMID:26897519

  15. 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.

  16. Numerical simulation of the passive gas mixture flow

    NASA Astrophysics Data System (ADS)

    Kyncl, Martin; Pelant, Jaroslav

    2015-05-01

    We work with the system of equations describing non-stationary compressible turbulent multicomponent flow in the gravitational field, and we focus on the numerical solution of these equations. In these computations we assume the mixture of perfect inert gases. The thermodynamic constants are functions in time and space. The finite volume method is used. In order to solve the local boundary problem at each mesh face, we use the original analysis of the exact solution of the Riemann problem. The roughness of the surface is simulated via the specific dissipation at the wall. We show the computational results obtained with the own-developed code (C,FORTRAN) for the solution of the 3D compressible turbulent mixture flow. The originality of this work lies with the special handling of the boundary conditions, which shows superior behavior, and own computational code.

  17. 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.

  18. On mixtures of three normal populations caused by monogenic inheritance: application to desipramine metabolism.

    PubMed Central

    Miescke, K J; Musa, M N

    1994-01-01

    For a mixture of three normal distributions, which represent genotypes AA, Aa and aa, a method of estimation of the seven unknown parameters is proposed which works well whenever the phenotype (aa) is sufficiently well separated from the phenotype (AA, Aa). It is based on p-values of Kolmogorov's test of goodness of fit to normality. Initial parameter values for this iterative algorithm can be found by visual check and/or by using the EM algorithm. In an example of a data set of size 59 from a study of the metabolic rate of desipramine, the usefulness of this method is demonstrated. Extensions to more complex situations are feasible and are indicated at the end. PMID:7918352

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

    PubMed

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

    2016-02-28

    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. PMID:26931689

  20. 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.

  1. 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.

  2. Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

    NASA Astrophysics Data System (ADS)

    Thomas, Martin; Brehm, Martin; Hollóczki, Oldamur; Kelemen, Zsolt; Nyulászi, László; Pasinszki, Tibor; Kirchner, Barbara

    2014-07-01

    The vibrational spectra of the ionic liquid 1-ethyl-3-methylimidazolium acetate and its mixtures with water and carbon dioxide are calculated using ab initio molecular dynamics simulations, and the results are compared to experimental data. The new implementation of a normal coordinate analysis in the trajectory analyzer TRAVIS is used to assign the experimentally observed bands to specific molecular vibrations. The applied computational approaches prove to be particularly suitable for the modeling of bulk phase effects on vibrational spectra, which are highly important for the discussion of the microscopic structure in systems with a strong dynamic network of intermolecular interactions, such as ionic liquids.

  3. Simulating the vibrational spectra of ionic liquid systems: 1-ethyl-3-methylimidazolium acetate and its mixtures.

    PubMed

    Thomas, Martin; Brehm, Martin; Hollóczki, Oldamur; Kelemen, Zsolt; Nyulászi, László; Pasinszki, Tibor; Kirchner, Barbara

    2014-07-14

    The vibrational spectra of the ionic liquid 1-ethyl-3-methylimidazolium acetate and its mixtures with water and carbon dioxide are calculated using ab initio molecular dynamics simulations, and the results are compared to experimental data. The new implementation of a normal coordinate analysis in the trajectory analyzer TRAVIS is used to assign the experimentally observed bands to specific molecular vibrations. The applied computational approaches prove to be particularly suitable for the modeling of bulk phase effects on vibrational spectra, which are highly important for the discussion of the microscopic structure in systems with a strong dynamic network of intermolecular interactions, such as ionic liquids. PMID:25028030

  4. Radical initiated polymerization in a bifunctional mixture via computer simulation

    NASA Astrophysics Data System (ADS)

    Diamond, Keri L.; Pandey, Ras B.; Thames, Shelby F.

    2004-06-01

    Computer simulations are performed to study the polymerization behavior in a mixture of bifunctional groups such as olefins (A) and acrylates (B) in an effective solvent (a coarse description for vegetable oil derived macromonomers (VOMMs) in solution) on a cubic lattice. A set of interactions between these units and solvent (S) constituents and their relative concentrations (pA, pB, and pS) are considered. Samples are equilibrated with Metropolis algorithm to model the perceived behavior of VOMMs. The covalent bonding between monomeric units is then implemented via reaction pathways initiated by stochastic motion of free radicals (a very small fraction). The rate of reaction shows decay patterns with the time steps (t) with power laws (i.e., Rabαt-r, r≅0.4-0.8), exponential decays (i.e., Rabαe-0.001t), and their combination. Growth of A-B bonding is studied as a function of polymer concentration p=pA+pB for four different model systems appropriate for VOMMs. The data from the free radical initiated simulations are compared to the original simulations with homopolymerization. While most of the data are consistent with experimental observations, the variations are found to be model dependent.

  5. Numerical simulation of the passive gas mixture flow

    NASA Astrophysics Data System (ADS)

    Kyncl, Martin; Pelant, Jaroslav

    2016-03-01

    The aim of this paper is the numerical solution of the equations describing the non-stationary compressible turbulent multicomponent flow in gravitational field. The mixture of perfect inert gases is assumed. We work with the RANS equations equipped with the k-omega and the EARSM turbulence models. For the simulation of the wall roughness we use the modification of the specific turbulent dissipation. The finite volume method is used, with thermodynamic constants being functions in time and space. In order to compute the fluxes through the boundary faces we use the modification of the Riemann solver, which is the original result. We present the computational results, computed with the own-developed code (C, FORTRAN, multiprocessor, unstructured meshes in general).

  6. Simulation of Gas Mixtures in RF Discharges for Nitride Deposition

    NASA Technical Reports Server (NTRS)

    Hwang, Helen H.; Meyyappan, Meyya; Arnold, James O. (Technical Monitor)

    1997-01-01

    Tungsten and titanium nitride films have long been grown by chemical vapor deposition (CVD) methods. However, there has been recent interest in low temperature growth using plasma enhanced CVD. For the present work, we focus on the radio frequency (BE) discharge characteristics of gas mixtures used in nitride deposition (for example, WF6 and ammonia). Because the radial variations for a standard 200 mm, parallel plate reactor are limited to a small zone near the edges of the electrodes, a 1-D (one-dimensional) analysis is considered. This model consists of a self-consistent, 3-D (three-dimensional) moment fluid simulation that solves the continuity, momentum, and energy equations for neutral and charged species. The results in terms of plasma structure, radical concentrations, and local deposition rate will be presented. We will also compare the 1-D results with those obtained from a 2-D hybrid plasma equipment model (HPEM) developed at the University of Illinois.

  7. 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.

  8. 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.

  9. Phase diagrams of scalemic mixtures: A Monte Carlo simulation study

    NASA Astrophysics Data System (ADS)

    Vlot, Margot J.; van Miltenburg, J. Cornelis; Oonk, Harry A. J.; van der Eerden, Jan P.

    1997-12-01

    In this paper, a simplified model was used to describe the interactions between the enantiomers in a scalemic mixture. Monte Carlo simulations were performed to determine several thermodynamic properties as a function of temperature and mole fraction of solid, liquid, and gas phase. Phase diagrams were constructed using a macroscopic thermodynamic program, PROPHASE. The model consists of spherical D and L molecules interacting via modified Lennard-Jones potentials (σDD=σLL, ɛDD=ɛLL, ɛDL=eɛDD, and σDL=sσDD.) The two heterochiral interaction parameters, e and s, were found to be sufficient to produce all types of phase diagrams that have been found for these systems experimentally. Conglomerates were found when the heterochiral interaction strength was smaller than the homochiral value, e<1. A different heterochiral interaction distance, s≠1, led to racemic compounds, with an ordered distribution of D and L molecules. The CsCl-structured compound was found to be stable for short DL interactions, s<1 (e=1), with an enantiotropic transition to a solid solution for s=0.96. Longer heterochiral distances, s>1, result in the formation of layered fcc compounds. The liquid regions in the phase diagram become larger for s≠1, caused by a strong decrease of the melting point for s<1 and s>1, in combination with only a small effect on the boiling point for s<1, and even an increase of the boiling point for s>1. Segregation into two different solid solutions, one with low mole fraction and the other one close to x=0.25, was obtained for these mixtures as well.

  10. 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…

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

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  12. Smoothed particle hydrodynamics simulations of gas and dust mixtures

    NASA Astrophysics Data System (ADS)

    Booth, R. A.; Sijacki, D.; Clarke, C. J.

    2015-10-01

    We present a `two-fluid' implementation of dust in smoothed particle hydrodynamics (SPH) in the test particle limit. The scheme is able to handle both short and long stopping times and reproduces the short friction time limit, which is not properly handled in other implementations. We apply novel tests to verify its accuracy and limitations, including multidimensional tests that have not been previously applied to the drag-coupled dust problem and which are particularly relevant to self-gravitating protoplanetary discs. Our tests demonstrate several key requirements for accurate simulations of gas-dust mixtures. First, in standard SPH particle jitter can degrade the dust solution, even when the gas density is well reproduced. The use of integral gradients, a Wendland kernel and a large number of neighbours can control this, albeit at a greater computational cost. Secondly, when it is necessary to limit the artificial viscosity we recommend using the Cullen & Dehnen switch, since the alternative, using α ˜ 0.1, can generate a large velocity noise up to σv ≲ 0.3cs in the dust particles. Thirdly, we find that an accurate dust density estimate requires >400 neighbours, since, unlike the gas, the dust particles do not feel regularization forces. This density noise applies to all particle-based two-fluid implementations of dust, irrespective of the hydro solver and could lead to numerically induced fragmentation. Although our tests show accurate dusty gas simulations are possible, care must be taken to minimize the contribution from numerical noise.

  13. Emission spectra of pyrotechnic mixtures of heat flux simulators

    NASA Astrophysics Data System (ADS)

    Azharonok, V. V.; Kratsko, L. E.; Chubryk, N. I.; Goncharik, S. V.; Miatselskaya, N. S.; Yakshonak, P. P.; Hamayunau, V. I.

    2012-01-01

    Comprehensive optical spectroscopic studies of the combustion process of solid-state pyrotechnic mixtures based on Mg and Sr(NO3)2 have been carried out. Emission spectra of the mixtures in the ultraviolet, visible, and infrared wavelength regions have been studied under various atmospheric conditions taking into account radiation transfer in air along an optical path of observation up to 5 km long.

  14. Clustering of time-course gene expression profiles using normal mixture models with autoregressive random effects

    PubMed Central

    2012-01-01

    Background Time-course gene expression data such as yeast cell cycle data may be periodically expressed. To cluster such data, currently used Fourier series approximations of periodic gene expressions have been found not to be sufficiently adequate to model the complexity of the time-course data, partly due to their ignoring the dependence between the expression measurements over time and the correlation among gene expression profiles. We further investigate the advantages and limitations of available models in the literature and propose a new mixture model with autoregressive random effects of the first order for the clustering of time-course gene-expression profiles. Some simulations and real examples are given to demonstrate the usefulness of the proposed models. Results We illustrate the applicability of our new model using synthetic and real time-course datasets. We show that our model outperforms existing models to provide more reliable and robust clustering of time-course data. Our model provides superior results when genetic profiles are correlated. It also gives comparable results when the correlation between the gene profiles is weak. In the applications to real time-course data, relevant clusters of coregulated genes are obtained, which are supported by gene-function annotation databases. Conclusions Our new model under our extension of the EMMIX-WIRE procedure is more reliable and robust for clustering time-course data because it adopts a random effects model that allows for the correlation among observations at different time points. It postulates gene-specific random effects with an autocorrelation variance structure that models coregulation within the clusters. The developed R package is flexible in its specification of the random effects through user-input parameters that enables improved modelling and consequent clustering of time-course data. PMID:23151154

  15. 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

  16. 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…

  17. A generalized corresponding states method for predicting the limits of superheat of mixtures: application to the normal alcohols

    SciTech Connect

    Avedisian, C.T.; Sullivan, J.R.

    1983-07-01

    The limits of superheat of the normal alcohols from methanol to octanol and of ethanol/n-propanol, n-propanol/n-butanol, and n-butanol/n-pentanol mixtures were measured at atmospheric pressure. The results were correlated using a new method based on the generalized corresponding states principle in which the properties of two reference substances were used to predict the superheat limits of the liquids studied. Ethanol and n-butanol, and the two components of each mixture studied, were used as reference fluids for predicting the superheat limits of the pure alcohols and mixtures respectively. Results showed that it is possible to predict superheat limits to well within the accuracy of experimental measurements (< 1%). The method requires only accurate vapor pressure correlations and accentric factors of the reference fluids, and an accurate method for predicting the true critical temperature and pressure of the mixture. Considerable simplification using the present method over the approach based on classical homogeneous nucleation theory is derived from the fact that no mixture surface tension or bubble point pressure data are required.

  18. 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.

  19. SAMPLING OIL-WATER MIXTURES AT OHMSETT (OIL AND HAZARDOUS MATERIALS SIMULATED ENVIRONMENTAL TEST TANK)

    EPA Science Inventory

    The report describes procedures developed at the Oil and Hazardous Material Simulated Environmental Test Tank (OHMSETT) for sampling oil and water mixtures. Two procedures for sampling in containers are discussed: grab and stratified sampling. Both of these techniques require str...

  20. 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. PMID:21280787

  1. 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.

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

    PubMed

    Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne

    2010-07-01

    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. PMID:20540589

  3. 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.

  4. Mixture modeling methods for the assessment of normal and abnormal personality I: Cross-sectional models

    PubMed Central

    Hallquist, Michael N.; Wright, Aidan G. C.

    2015-01-01

    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, may overlook heterogeneity that is related to similarities among subgroups of people. This paper 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 FMMs to personality data, and we illustrate model fitting and interpretation using an empirical analysis of general personality dysfunction. PMID:24134433

  5. Simulation study of random sequential adsorption of mixtures on a triangular lattice.

    PubMed

    Loncarević, I; Budinski-Petković, Lj; Vrhovac, S B

    2007-09-01

    Random sequential adsorption of binary mixtures of extended objects on a two-dimensional triangular lattice is studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding random walks on the lattice. We concentrate here on the influence of the symmetry properties of the shapes on the kinetics of the deposition processes in two-component mixtures. Approach to the jamming limit in the case of mixtures is found to be exponential, of the form: theta(t) approximately theta jam - Deltatheta exp(- t/sigma), and the values of the parameter sigma are determined by the order of symmetry of the less symmetric object in the mixture. Depending on the local geometry of the objects making the mixture, jamming coverage of a mixture can be either greater than both single-component jamming coverages or it can be in between these values. Results of the simulations for various fractional concentrations of the objects in the mixture are also presented. PMID:17767373

  6. 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

  7. 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

    2016-01-01

    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

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    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.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

    Pousaneh, Faezeh; Edholm, Olle; Maciołek, Anna

    2016-07-01

    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.

  11. Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures

    NASA Astrophysics Data System (ADS)

    Brennan, John K.; Lísal, Martin; Gubbins, Keith E.; Rice, Betsy M.

    2004-12-01

    A molecular simulation method to study the dynamics of chemically reacting mixtures is presented. The method uses a combination of stochastic and dynamic simulation steps, allowing for the simulation of both thermodynamic and transport properties. The method couples a molecular dynamics simulation cell (termed dynamic cell) to a reaction mixture simulation cell (termed control cell) that is formulated upon the reaction ensemble Monte Carlo (RxMC) method, hence the term reaction ensemble molecular dynamics. Thermodynamic and transport properties are calculated in the dynamic cell by using a constant-temperature molecular dynamics simulation method. RxMC forward and reverse reaction steps are performed in the control cell only, while molecular dynamics steps are performed in both the dynamic cell and the control cell. The control cell, which acts as a sink and source reservoir, is maintained at reaction equilibrium conditions via the RxMC algorithm. The reaction ensemble molecular dynamics method is analogous to the grand canonical ensemble molecular dynamics technique, while using some elements of the osmotic molecular dynamics method, and so simulates conditions that directly relate to real, open systems. The accuracy and stability of the method is assessed by considering the ammonia synthesis reaction N2+3H2⇔2NH3 . It is shown to be a viable method for predicting the effects of nonideal environments on the dynamic properties (particularly diffusion) as well as reaction equilibria for chemically reacting mixtures.

  12. Dissipative particle dynamics simulation study on the binary mixture phase separation coupled with polymerization.

    PubMed

    Liu, Hong; Qian, Hu-Jun; Zhao, Ying; Lu, Zhong-Yuan

    2007-10-14

    The influence of polymerization on the phase separation of binary immiscible mixtures has been investigated by the dissipative particle dynamics simulations in two dimensions. During polymerization, the bulk viscosity increases, which consequently slows down the spinodal decomposition process. The domain size growth is monitored in the simulations. The absence of 23 exponent for inertial hydrodynamic mechanism clearly reflects the suppressing effect of polymerization on the phase separation. Due to the increasing viscosity, the individual phase may be trapped in a metastable stage instead of the lamellar morphology identified for symmetric mixtures. Moreover, the polymerization induced phase separation in the binary miscible mixture has been studied. The domain growth is strongly dependent on the polymerization probability, which is naturally related to the activation energy for polymerization. The observed complex phase separation behavior is attributed to the interplay between the increasing thermodynamic driving force for phase separation and the increasing viscosity that suppresses phase separation as the polymerization proceeds. PMID:17935435

  13. An algorithm for fast DNS cavitating flows simulations using homogeneous mixture approach

    NASA Astrophysics Data System (ADS)

    Žnidarčič, A.; Coutier-Delgosha, O.; Marquillie, M.; Dular, M.

    2015-12-01

    A new algorithm for fast DNS cavitating flows simulations is developed. The algorithm is based on Kim and Moin projection method form. Homogeneous mixture approach with transport equation for vapour volume fraction is used to model cavitation and various cavitation models can be used. Influence matrix and matrix diagonalisation technique enable fast parallel computations.

  14. 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. PMID:26660062

  15. 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. PMID:27523167

  16. A Method for Simulating Non-Normal Distributions.

    ERIC Educational Resources Information Center

    Fleishman, Allen I.

    1978-01-01

    A method of introducing a controlled degree of skew and kurtosis for Monte Carlo studies was derived. The form of such a transformation on normal deviates is given. Analytic and empirical validation of the method is demonstrated. (Author/JKS)

  17. 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

  18. 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

  19. APPROXIMATION OF MULTIFLUID MIXTURE RESPONSE FOR SIMULATION OF SHARP AND DIFFUSE MATERIAL INTERFACES ON AN EULERIAN GRID

    SciTech Connect

    Lomov, I; Liu, B

    2005-09-29

    Multimaterial Eulerian and Arbitrary Lagragian-Eulerian (ALE) codes usually use volume fractions of materials to track individual components in mixed cells. Material advection usually is calculated either by interface capturing, where a high-order van Leer-like slope reconstruction technique is applied, or interface tracking, where a normal reconstruction technique is applied. The former approach is more appropriate for gas-like substances, and the latter is ideal for solids and liquids, since it does not smear out material interfaces. A wide range of problems involves both diffuse and sharp interfaces between substances and demands a combination of these techniques. It is possible to treat all substances that can diffuse into each other as a single material and only keep mass fractions of the individual components of the mixture. The material response can be determined based on the assumption of pressure and temperature equilibrium between components of the mixture. Unfortunately, it is extremely difficult to solve the corresponding system of equations. In order to avoid these problems one can introduce an effective gamma and employ the ideal gas approximation to calculate mixture response. This method provides reliable results, is able to compute strong shock waves, and deals with complex equations of state. Results from a number of simulations using this scheme are presented.

  20. 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

  1. 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.

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

    NASA Astrophysics Data System (ADS)

    Artola, Pierre-Arnaud; Rousseau, Bernard

    2015-11-01

    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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

    2014-06-01

    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. PMID:24908021

  7. Monte Carlo Simulation of Electron Swarm Parameters in the SF6/CF4 Gas Mixtures

    NASA Astrophysics Data System (ADS)

    Liu, Xueli; Xiao, Dengming

    2007-04-01

    We use a binary gas mixture Monte Carlo simulation model to calculate the electron transport parameters in SF6/CF4 mixtures in uniform electric fields. Electron collision cross section sets are assembled on the basis of the critical survey of Christophorou et al. [J. Phys. Chem. Ref. Data 25 (1996) 1341] for CF4 and Itoh et al. [J. Phys. D 21 (1988) 922] for SF6. The electron swarm parameters studied here are electron drift velocity, effective ionization coefficient and the ratio of longitudinal diffusion coefficient to mobility for the density-reduced electric field strength (E/N) in the range of 140≤ E/N≤ 600 Td (1 Td = 10-17 V cm2); the SF6 contents in the gas mixtures are 0, 20, 50, and 100%. The differences between the present calculated and measured values of Urquijo et al. [J. Phys. D 36 (2003) 3132] do not exceed the overall measured uncertainties for the parameters. To our knowledge, only Urquijo et al. [J. Phys. D 36 (2003) 3132] have measured the electron swarm parameters in SF6/CF4 gas mixtures by a pulsed Townsend technique; however, simulation results have scarcely been reported.

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

    PubMed

    Pousaneh, Faezeh; Edholm, Olle; Maciołek, Anna

    2016-07-01

    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. PMID:27394111

  9. 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.

  10. 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. PMID:25629642

  11. 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.

  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. PMID:27389232

  13. 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.

  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. PMID:24784304

  15. 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

    2015-07-01

    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. PMID:26075680

  16. Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture.

    PubMed

    Guevara-Carrion, Gabriela; Nieto-Draghi, Carlos; Vrabec, Jadran; Hasse, Hans

    2008-12-25

    Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, nonpolarizable, and of united-atom type. They were developed in preceding work using experimental vapor-liquid equilibrium data only. Self- and Maxwell-Stefan diffusion coefficients as well as the shear viscosity of methanol, ethanol, and their binary mixture are determined using equilibrium molecular dynamics and the Green-Kubo formalism. Nonequilibrium molecular dynamics is used for predicting the thermal conductivity of the two pure substances. The transport properties of the fluids are calculated over a wide temperature range at ambient pressure and compared with experimental and simulation data from the literature. Overall, a very good agreement with the experiment is found. For instance, the self-diffusion coefficient and the shear viscosity are predicted with average deviations of less than 8% for the pure alcohols and 12% for the mixture. The predicted thermal conductivity agrees on average within 5% with the experimental data. Additionally, some velocity and shear viscosity autocorrelation functions are presented and discussed. Radial distribution functions for ethanol are also presented. The predicted excess volume, excess enthalpy, and the vapor-liquid equilibrium of the binary mixture methanol + ethanol are assessed and agree well with experimental data. PMID:19367909

  17. 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.

  18. A numerical procedure for simulation of Fanno flows of refrigerants or refrigerant mixtures in capillary tubes

    SciTech Connect

    Chung, M.

    1998-12-31

    An ordinary differential equation (ODE), particularly suitable for numerical simulations of Fanno flows in capillary tubes, is derived by combining the conservation equations. Taking pressure as the independent variable, better control over design variables is achieved and the singularities involved in the choked flows can be avoided. For refrigerants without temperature glide, such as pure refrigerants or azeotropic refrigerant mixtures, the single ODE can be easily integrated if the saturation thermodynamic properties are given. For nonazeotropic refrigerant mixtures (NARMs), iteration in the temperature glide zone is required. As an alternative procedure for the iteration, a system of two ODEs is derived by taking thermodynamic relations into account. The system of ODE is not only in a numerically efficient form but also reveals important physics regarding choking. Sample numerical results for ternary NARM R-407C are presented to show the performance of the proposed procedures.

  19. 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.

  20. Monte Carlo simulations of adsorption of nitrogen/methane mixtures in zeolites

    SciTech Connect

    Rinaldi, C.M.; Estevez, L.A.; Nicholson, D.

    1996-12-31

    The separation of nitrogen/methane mixtures is an important problem in the natural gas industry. Since the desired product is pure methane, it would be advantageous to have a molecular sieve capable of selectively adsorbing nitrogen. Recent experimental results show that usually methane, not nitrogen, is selectively adsorbed. However, there exist materials and conditions that invert this selectivity, i.e., nitrogen is preferentially adsorbed In this work, molecular Monte Carlo simulation is used to determine which material properties and conditions invert the selectivity. Molecular simulations using the grand canonical ensemble method were carried out using silicalite and a member of the heulandite family of zeolites as adsorbent frameworks. The simulations were done using the commercial software CERIUS. Factors such as water composition were analyzed and research is underway to study the effect of cation content and aluminum substitution. Preliminary results show that selectivity for nitrogen increases with water content. 14 refs., 2 figs.

  1. 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.

  2. Novel simulated moving-bed adsorber for the fractionation of gas mixtures.

    PubMed

    Rao, D P; Sivakumar, S V; Mandal, Susmita; Kota, Sridevi; Ramaprasad, B S G

    2005-03-25

    The separation of propylene-propane mixture is an energy intensive operation commercially practiced using cryogenic distillation. The separation by pressure swing adsorption has been studied as an alternative. A fixed-bed pressure swing adsorption yields the heavy component as a pure product. The product recovery and the productivity are not high. In a moving-bed process, because of the counter-current solid-gas contact, the separation achieved is similar to that of the fractionation by distillation. Although the moving-bed operation offers the upper limit for the performance of a cyclic adsorptive process, due to mechanical complexities in the handling of solids the 'simulated' moving-bed is preferred. By moving the inlet and outlet ports of streams located along the length of the bed, a moving-bed process can be realized in a fixed bed. We describe here a 'moving-port' system which permits injection or withdrawal of the fluid along the axial direction in a fixed bed. A fixed bed embedded with the moving-port systems emulates a simulated moving-bed adsorber. The proposed adsorber can fractionate a binary gas mixture into two product streams with high purities. It is similar to the Sorbex process of UOP but does not have the eluent as an additional separating agent. A parametric study indicates that high purity products and a higher productivity by an order of magnitude can be achieved with simulated moving-beds compared to the fixed beds. PMID:15844493

  3. A two-stage approach using Gaussian mixture models and higher-order statistics for a classification of normal and pathological voices

    NASA Astrophysics Data System (ADS)

    Lee, Ji Yeoun

    2012-12-01

    A two-stage classifier is used to improve the classification performance between normal and pathological voices. A primary classification between normal and pathological voices is achieved by the Gaussian mixture model (GMM) log-likelihood scores. For samples that do not meet the thresholds for normal or disordered voice in the GMM, the final decision is made by a higher-order statistics (HOS)-based parameter. The normalized skewness and kurtosis, and means of the normalized skewness and kurtosis were estimated using a sustained vowel /a/ from 53 normal and 173 pathological voices taken from the Disordered Voice Database. Mel-frequency cepstral coefficients (MFCC)-based GMM, the HOS methods, and a two-stage classifier based on the GMM-HOS were performed for each voice signal. A Mann-Whitney rank sum test was used to detect differences in the means of the HOS-based parameters. A fivefold cross-validation scheme was performed to test the classification method. When 16 Gaussian mixtures were used, the MFCC-based GMM algorithm is performed with 92.0% accuracy. When means of the normalized skewness and kurtosis were used, performances of 82.31 and 83.67% were obtained, respectively. The two-stage classifier with 16 Gaussian mixtures and the mean of the normalized kurtosis classified samples with a 96.96% accuracy were obtained. The proposed two-stage classifier is more accurate than the MFCC-based GMM and HOS methods alone and shows potential for the classification of voices in the clinic.

  4. 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.

  5. 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.

  6. Investigating the guiding of streamers in nitrogen/oxygen mixtures with 3D simulations

    NASA Astrophysics Data System (ADS)

    Teunissen, Jannis; Nijdam, Sander; Takahashi, Eiichi; Ebert, Ute

    2014-10-01

    Recent experiments by S. Nijdam and E. Takahashi have demonstrated that streamers can be guided by weak pre-ionization in nitrogen/oxygen mixtures, as long as there is not too much oxygen (less than 1%). The pre-ionization was created by a laser beam, and was orders of magnitude lower than the density in a streamer channel. Here, we will study the guiding of streamers with 3D numerical simulations. First, we present simulations that can be compared with the experiments and confirm that the laser pre-ionization does not introduce space charge effects by itself. Then we investigate topics as: the conditions under which guiding can occur; how photoionization reduces the guiding at higher oxygen concentrations and whether guided streamers keep their propagation direction outside the pre-ionization. JT was supported by STW Project 10755, SN by the FY2012 Researcher Exchange Program between JSPS and NWO, and ET by JSPS KAKENHI Grant Number 24560249.

  7. Micro-scale simulation of dynamic compaction of oxide and metal powder mixture

    NASA Astrophysics Data System (ADS)

    Kamegai, M.; Walton, Otis R.; Taylor, A. G.

    1989-10-01

    Many features of the dynamic compaction of powders are potentially favorable for use in processing high T(sub c) oxide superconductors. Conventional sintering methods tend to produce unwanted impurities, voids, and oxygen-deficient grain boundaries and have, thus, failed to form bulk oxide superconductors with high critical current. One proposed approach for a dynamic process is to compress a mixture of high purity single crystallite particles and fine silver particles. Computer modeling of dynamic compaction has thus far been limited to bulk simulation of the process by continuum mechanics codes. Results of compaction experiments are not reliably predicted with such techniques because the micro-scale dynamics of powder compaction are only modeled by phenomenological approximation. A micro-scale simulation technique was developed and applied to computer models similar to those of molecular dynamics, which were originally designed to simulate the flow behavior of inelastic, frictional particles. In this method, the oxide grain is represented by a nearly elastic sphere while an individual silver grain is modeled by an aggregate of effective inelastic-frictional particles bound by a prescribed interparticle force. The first 2-D simulation results for a simple configuration (a single aggregate silver grain crushed between two nearly elastic ceramic spheres) are compared with the continuum calculations for the same configuration. This micro-scale simulation technique can be extended to study an assembly of dissimilar grains in 3-D space.

  8. 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.

  9. 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.

  10. 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.

  11. Thermal conductivity of molten salt mixtures: Theoretical model supported by equilibrium molecular dynamics simulations.

    PubMed

    Gheribi, Aïmen E; Chartrand, Patrice

    2016-02-28

    A theoretical model for the description of thermal conductivity of molten salt mixtures as a function of composition and temperature is presented. The model is derived by considering the classical kinetic theory and requires, for its parametrization, only information on thermal conductivity of pure compounds. In this sense, the model is predictive. For most molten salt mixtures, no experimental data on thermal conductivity are available in the literature. This is a hindrance for many industrial applications (in particular for thermal energy storage technologies) as well as an obvious barrier for the validation of the theoretical model. To alleviate this lack of data, a series of equilibrium molecular dynamics (EMD) simulations has been performed on several molten chloride systems in order to determine their thermal conductivity in the entire range of composition at two different temperatures: 1200 K and 1300 K. The EMD simulations are first principles type, as the potentials used to describe the interactions have been parametrized on the basis of first principle electronic structure calculations. In addition to the molten chlorides system, the model predictions are also compared to a recent similar EMD study on molten fluorides and with the few reliable experimental data available in the literature. The accuracy of the proposed model is within the reported numerical and/or experimental errors. PMID:26931711

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

    SciTech Connect

    Khokhlov, Alexei; Austin, Joanna

    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 deflagrationto- 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 Laboratiory, currently the fourth fastest super-computer in the world. The HSCD is currently being actively used on BG/QMira for a systematic study of the DDT processes using computational resources provided through the 2014-2016 INCITE allocation ”First-principles simulations of high-speed combustion and detonation.” While the project was focused on hydrogen-oxygen and on DDT, with appropriate modifications of the input physics (reaction kinetics, transport coefficients, equation of state) the code has a much

  13. Evaluating the Adequacy of Simulating Maximum and Minimum Daily Air Temperature with the Normal Distribution.

    NASA Astrophysics Data System (ADS)

    Harmel, R. D.; Richardson, C. W.; Hanson, C. L.; Johnson, G. L.

    2002-07-01

    Weather simulation models are commonly used to generate synthetic daily weather for use in studies of crop growth, water quality, water availability, soil erosion, climate change, and so on. Synthetic weather sequences are needed if long-term measured data are not available, measured data contain missing records, collection of actual data is cost or time prohibitive, or when necessary to simulate impacts of future climate scenarios. Most weather generators are capable of producing one or more components of weather such as precipitation, temperature, solar radiation, humidity, and wind speed. This study focused on one generation component, the procedure commonly used by weather simulation models to generate daily maximum and minimum temperature. The normal distribution is used by most weather generators (including USCLIMATE, WXGEN, LARS-WG, CLIMGEN, and CLIGEN) to generate daily maximum and minimum temperature values. The objective of this study was to analyze the adequacy of generating temperature data from the normal distribution. To accomplish this objective, the assumption of normality in measured daily temperatures was evaluated by testing the hypothesis that daily minimum and maximum temperature are normally distributed for each month. In addition, synthetic temperature records generated with the normal distribution were compared with measured temperature records. Based on these analyses, it was determined that measured daily maximum and minimum temperature are generally not normally distributed in each month but often are slightly skewed, which contradicts the assumption of normality used by most weather generators. In addition, generating temperature from the normal distribution resulted in several physically improbable values.

  14. 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

  15. 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

  16. An ECG simulator for generating maternal-foetal activity mixtures on abdominal ECG recordings.

    PubMed

    Behar, Joachim; Andreotti, Fernando; Zaunseder, Sebastian; Li, Qiao; Oster, Julien; Clifford, Gari D

    2014-08-01

    Accurate foetal electrocardiogram (FECG) morphology extraction from non-invasive sensors remains an open problem. This is partly due to the paucity of available public databases. Even when gold standard information (i.e derived from the scalp electrode) is present, the collection of FECG can be problematic, particularly during stressful or clinically important events.In order to address this problem we have introduced an FECG simulator based on earlier work on foetal and adult ECG modelling. The open source foetal ECG synthetic simulator, fecgsyn, is able to generate maternal-foetal ECG mixtures with realistic amplitudes, morphology, beat-to-beat variability, heart rate changes and noise. Positional (rotation and translation-related) movements in the foetal and maternal heart due to respiration, foetal activity and uterine contractions were also added to the simulator.The simulator was used to generate some of the signals that were part of the 2013 PhysioNet Computing in Cardiology Challenge dataset and has been posted on Physionet.org (together with scripts to generate realistic scenarios) under an open source license. The toolbox enables further research in the field and provides part of a standard for industry and regulatory testing of rare pathological scenarios. PMID:25071094

  17. Normalization of test and evaluation of biothreat detection systems: overcoming microbial air content fluctuations by using a standardized reagent bacterial mixture.

    PubMed

    Berchebru, Laurent; Rameil, Pascal; Gaudin, Jean-Christophe; Gausson, Sabrina; Larigauderie, Guilhem; Pujol, Céline; Morel, Yannick; Ramisse, Vincent

    2014-10-01

    Test and evaluation of engineered biothreat agent detection systems ("biodetectors") are a challenging task for government agencies and industries involved in biosecurity and biodefense programs. In addition to user friendly features, biodetectors need to perform both highly sensitive and specific detection, and must not produce excessive false alerts. In fact, the atmosphere displays a number of variables such as airborne bacterial content that can interfere with the detection process, thus impeding comparative tests when carried out at different times or places. To overcome these bacterial air content fluctuations, a standardized reagent bacterial mixture (SRBM), consisting in a collection of selected cultivable environmental species that are prevalent in temperate climate bioaerosols, was designed to generate a stable, reproducible, and easy to use surrogate of bioaerosol sample. The rationale, design, and production process are reported. The results showed that 8.59; CI 95%: 8.46-8.72 log cfu distributed into vials underwent a 0.95; CI 95%: 0.65-1.26 log viability decay after dehydration and subsequent reconstitution, thus advantageously mimicking a natural bioaerosol sample which is typically composed of cultivable and uncultivable particles. Dehydrated SRBM was stable for more than 12months at 4°C and allowed the reconstitution of a dead/live cells aqueous suspension that is stable for 96h at +4°C, according to plate counts. Specific detection of a simulating biothreat agent (e.g. Bacillus atrophaeus) by immuno-magnetic or PCR assays did not display any significant loss of sensitivity, false negative or positive results in the presence of SRBM. This work provides guidance on testing and evaluating detection devices, and may contribute to the establishment of suitable standards and normalized procedures. PMID:25038460

  18. 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.

  19. 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.

  20. Prediction of Transport Properties of Liquid Ammonia and Its Binary Mixture with Methanol by Molecular Simulation

    NASA Astrophysics Data System (ADS)

    Guevara-Carrion, Gabriela; Vrabec, Jadran; Hasse, Hans

    2012-03-01

    Transport properties of ammonia and of the binary mixture ammonia + methanol are predicted for a broad range of liquid states by molecular dynamics (MD) simulation on the basis of rigid, non-polarizable molecular models of the united-atom type. These models were parameterized in preceding work using only experimental vapor-liquid equilibrium data. The self- and the Maxwell-Stefan (MS) diffusion coefficients as well as the shear viscosity are obtained by equilibrium MD and the Green-Kubo formalism. Non-equilibrium MD is used for the thermal conductivity. The transport properties of liquid ammonia are predicted for temperatures between 223 K and 473 K up to pressures of 200 MPa and are compared to experimental data and correlations thereof. Generally, good agreement is achieved. The predicted self-diffusion coefficient as well as the shear viscosity deviates on average by less than 15 % from the experiment and the thermal conductivity by less than 6 %. Furthermore, the self- and the MS transport diffusion coefficients as well as the shear viscosity of the liquid mixture ammonia + methanol are studied at different compositions and compared to the available experimental data.

  1. Influence of Crowding on Polymer Conformations in Polymer-Nanoparticle Mixtures: Monte Carlo Simulations

    NASA Astrophysics Data System (ADS)

    Lim, Wei Kang; Denton, Alan R.

    2014-03-01

    Within the cytoplasm and nucleoplasm of eukaryotic cells, a complex mixture of macromolecules (biopolymers, such as proteins and RNA) and smaller molecules share a tightly restricted space. In this crowded environment, hard nanoparticles exclude volume to softer biopolymer coils, restricting protein and RNA conformations and folding pathways. At sufficiently high concentrations, nanoparticle crowding also can affect phase stability, inducing aggregation or separation into polymer-rich and polymer-poor phases. Through Monte Carlo simulations, we explore the impact of crowding on polymer conformations and phase behavior in a coarse-grained model of polymer-nanoparticle mixtures. Neglecting polymer self-interactions, we exploit the random-walk geometry of ideal coils to model the polymers as effective ellipsoids whose shapes fluctuate according to the probability distribution of the gyration tensor. Accounting for penetration of polymers by smaller nanoparticles, we calculate the crowding-induced shift in the polymer shape distribution. We compare our results with predictions of a free-volume theory and available experimental data. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

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

    DOE PAGESBeta

    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

  3. 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. PMID:24871696

  4. 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

  5. Discrimination of biological and chemical threat simulants in residue mixtures on multiple substrates.

    PubMed

    Gottfried, Jennifer L

    2011-07-01

    The potential of laser-induced breakdown spectroscopy (LIBS) to discriminate biological and chemical threat simulant residues prepared on multiple substrates and in the presence of interferents has been explored. The simulant samples tested include Bacillus atrophaeus spores, Escherichia coli, MS-2 bacteriophage, α-hemolysin from Staphylococcus aureus, 2-chloroethyl ethyl sulfide, and dimethyl methylphosphonate. The residue samples were prepared on polycarbonate, stainless steel and aluminum foil substrates by Battelle Eastern Science and Technology Center. LIBS spectra were collected by Battelle on a portable LIBS instrument developed by A3 Technologies. This paper presents the chemometric analysis of the LIBS spectra using partial least-squares discriminant analysis (PLS-DA). The performance of PLS-DA models developed based on the full LIBS spectra, and selected emission intensities and ratios have been compared. The full-spectra models generally provided better classification results based on the inclusion of substrate emission features; however, the intensity/ratio models were able to correctly identify more types of simulant residues in the presence of interferents. The fusion of the two types of PLS-DA models resulted in a significant improvement in classification performance for models built using multiple substrates. In addition to identifying the major components of residue mixtures, minor components such as growth media and solvents can be identified with an appropriately designed PLS-DA model. PMID:21331489

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

    PubMed

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

    2014-12-01

    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. PMID:25481153

  8. Physical and computational scaling issues in lattice Boltzmann simulations of binary fluid mixtures.

    PubMed

    Cates, M E; Desplat, J-C; Stansell, P; Wagner, A J; Stratford, K; Adhikari, R; Pagonabarraga, I

    2005-08-15

    We describe some scaling issues that arise when using lattice Boltzmann (LB) methods to simulate binary fluid mixtures--both in the presence and absence of colloidal particles. Two types of scaling problem arise: physical and computational. Physical scaling concerns how to relate simulation parameters to those of the real world. To do this effectively requires careful physics, because (in common with other methods) LB cannot fully resolve the hierarchy of length, energy and time-scales that arise in typical flows of complex fluids. Care is needed in deciding what physics to resolve and what to leave unresolved, particularly when colloidal particles are present in one or both of two fluid phases. This influences steering of simulation parameters such as fluid viscosity and interfacial tension. When the physics is anisotropic (for example, in systems under shear) careful adaptation of the geometry of the simulation box may be needed; an example of this, relating to our study of the effect of colloidal particles on the Rayleigh-Plateau instability of a fluid cylinder, is described. The second and closely related set of scaling issues are computational in nature: how do you scale-up simulations to very large lattice sizes? The problem is acute for systems undergoing shear flow. Here one requires a set of blockwise co-moving frames to the fluid, each connected to the next by a Lees-Edwards like boundary condition. These matching planes lead to small numerical errors whose cumulative effects can become severe; strategies for minimizing such effects are discussed. PMID:16099757

  9. Aquatic vegetation indices assessment through radiative transfer modeling and linear mixture simulation

    NASA Astrophysics Data System (ADS)

    Villa, Paolo; Mousivand, Alijafar; Bresciani, Mariano

    2014-08-01

    Although spectral vegetation indices (VIs) have been widely used for remote sensing of vegetation in general, such indices have been traditionally targeted at terrestrial, more than aquatic, vegetation. This study introduces two new VIs specifically targeted at aquatic vegetation: NDAVI and WAVI and assesses their performance in capturing information about aquatic vegetation features by comparison with pre-existing indices: NDVI, SAVI and EVI. The assessment methodology is based on: (i) theoretical radiative transfer modeling of vegetation canopy-backgrounds coupling, and (ii) spectral linear mixture simulation based on real-case endmembers. Two study areas, Lake Garda and Lakes of Mantua, in Northern Italy, and a multisensor dataset have been exploited for our study. Our results demonstrate the advantages of the new indices. In particular, NDAVI and WAVI sensitivity scores to LAI and LIDF parameters were generally higher than pre-existing indices' ones. Radiative transfer modeling and real-case based linear mixture simulation showed a general positive, non-linear correlation of vegetation indices with increasing LAI and vegetation fractional cover (FC), more marked for NDVI and NDAVI. Moreover, NDAVI and WAVI show enhanced capabilities in separating terrestrial from aquatic vegetation response, compared to pre-existing indices, especially of NDVI. The new indices provide good performance in distinguishing aquatic from terrestrial vegetation: NDAVI over low density vegetation (LAI < 0.7-1.0, FC < 40-50%), and WAVI over medium-high density vegetation (LAI > 1.0, FC > 50%). Specific vegetation indices can therefore improve remote sensing applications for aquatic vegetation monitoring.

  10. 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

  11. 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.

  12. 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.

  13. 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

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

    PubMed

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

    2011-01-01

    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

  15. 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

  16. Interpretation of biomechanical simulations of normal and chaotic vocal fold oscillations with empirical eigenfunctions.

    PubMed

    Berry, D A; Herzel, H; Titze, I R; Krischer, K

    1994-06-01

    Empirical orthogonal eigenfunctions are extracted from biomechanical simulations of normal and chaotic vocal fold oscillations. For normal phonation, two dominant empirical eigenfunctions capture the vibration patterns of the folds and exhibit a 1:1 entrainment. The eigenfunctions show some correspondence to theoretical low-order normal modes of a simplified, three-dimensional elastic continuum, and to the normal modes of a linearized two-mass model. The eigenfunctions also facilitate a physical interpretation of energy transfer mechanisms in vocal fold dynamics. Subharmonic regimes and chaotic oscillations are observed during simulations of a lax cover, in which case at least three empirical eigenfunctions are necessary to capture the resulting vocal fold oscillations. These chaotic oscillations might be understood in terms of a desynchronization of a few of the low-order modes, and may be related to mechanisms of creaky voice or vocal fry. Furthermore, some of the empirical eigenfunctions captured during complex oscillations correspond to higher-order normal modes described in earlier theoretical work. The empirical eigenfunctions may also be useful in the design of lower-order models (valid over the range for which the empirical eigenfunctions remain more or less constant), and may help facilitate bifurcation analyses of the biomechanical simulation. PMID:8046149

  17. How To Generate Non-normal Data for Simulation of Structural Equation Models.

    ERIC Educational Resources Information Center

    Mattson, Stefan

    1997-01-01

    A procedure is proposed to generate non-normal data for simulation of structural equation models. The procedure uses a simple transformation of univariate random variables for the generation of data on latent and error variables under some restrictions for the elements of the covariance matrices for these variables. (SLD)

  18. 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…

  19. Phase and interface behaviors in type-I and type-V Lennard-Jones mixtures: theory and simulations.

    PubMed

    Mejía, Andrés; Pàmies, Josep C; Duque, Daniel; Segura, Hugo; Vega, Lourdes F

    2005-07-15

    Density gradient theory (DGT) and molecular-dynamics (MD) simulations have been used to predict subcritical phase and interface behaviors in type-I and type-V equal-size Lennard-Jones mixtures. Type-I mixtures exhibit a continuum critical line connecting their pure critical components, which implies that their subcritical phase equilibria are gas liquid. Type-V mixtures are characterized by two critical lines and a heteroazeotropic line. One of the two critical lines begins at the more volatile pure component critical point up to an upper critical end point and the other one comes from the less volatile pure component critical point ending at a lower critical end point. The heteroazeotropic line connects both critical end points and is characterized by gas-liquid-liquid equilibria. Therefore, subcritical states of this type exhibit gas-liquid and gas-liquid-liquid equilibria. In order to obtain a correct characterization of the phase and interface behaviors of these types of mixtures and to directly compare DGT and MD results, the global phase diagram of equal-size Lennard-Jones mixtures has been used to define the molecular parameters of these mixtures. According to our results, DGT and MD are two complementary methodologies able to obtain a complete and simultaneous prediction of phase equilibria and their interfacial properties. For the type of mixtures analyzed here, both approaches have shown excellent agreement in their phase equilibrium and interface properties in the full concentration range. PMID:16080742

  20. Nonlinear simulations of solid tumor growth using a mixture model: invasion and branching

    PubMed Central

    Cristini, Vittorio; Li, Xiangrong; Lowengrub, John S.; Wise, Steven M.

    2011-01-01

    We develop a thermodynamically consistent mixture model for avascular solid tumor growth which takes into account the effects of cell-to-cell adhesion, and taxis inducing chemical and molecular species. The mixture model is well-posed and the governing equations are of Cahn–Hilliard type. When there are only two phases, our asymptotic analysis shows that earlier single-phase models may be recovered as limiting cases of a two-phase model. To solve the governing equations, we develop a numerical algorithm based on an adaptive Cartesian block-structured mesh refinement scheme. A centered-difference approximation is used for the space discretization so that the scheme is second order accurate in space. An implicit discretization in time is used which results in nonlinear equations at implicit time levels. We further employ a gradient stable discretization scheme so that the nonlinear equations are solvable for very large time steps. To solve those equations we use a nonlinear multilevel/multigrid method which is of an optimal order O (N) where N is the number of grid points. Spherically symmetric and fully two dimensional nonlinear numerical simulations are performed. We investigate tumor evolution in nutrient-rich and nutrient-poor tissues. A number of important results have been uncovered. For example, we demonstrate that the tumor may suffer from taxis-driven fingering instabilities which are most dramatic when cell proliferation is low, as predicted by linear stability theory. This is also observed in experiments. This work shows that taxis may play a role in tumor invasion and that when nutrient plays the role of a chemoattractant, the diffusional instability is exacerbated by nutrient gradients. Accordingly, we believe this model is capable of describing complex invasive patterns observed in experiments. PMID:18787827

  1. 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.

  2. 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.

  3. Computer simulations and theoretical aspects of the depletion interaction in protein-oligomer mixtures

    NASA Astrophysics Data System (ADS)

    Bončina, M.; Reščič, J.; Kalyuzhnyi, Yu. V.; Vlachy, V.

    2007-07-01

    The depletion interaction between proteins caused by addition of either uncharged or partially charged oligomers was studied using the canonical Monte Carlo simulation technique and the integral equation theory. A protein molecule was modeled in two different ways: either as (i) a hard sphere of diameter 30.0Å with net charge 0, or +5, or (ii) as a hard sphere with discrete charges (depending on the pH of solution) of diameter 45.4Å. The oligomers were pictured as tangentially jointed, uncharged, or partially charged, hard spheres. The ions of a simple electrolyte present in solution were represented by charged hard spheres distributed in the dielectric continuum. In this study we were particularly interested in changes of the protein-protein pair-distribution function, caused by addition of the oligomer component. In agreement with previous studies we found that addition of a nonadsorbing oligomer reduces the phase stability of solution, which is reflected in the shape of the protein-protein pair-distribution function. The value of this function in protein-protein contact increases with increasing oligomer concentration, and is larger for charged oligomers. The range of the depletion interaction and its strength also depend on the length (number of monomer units) of the oligomer chain. The integral equation theory, based on the Wertheim Ornstein-Zernike approach applied in this study, was found to be in fair agreement with Monte Carlo results only for very short oligomers. The computer simulations for a model mimicking the lysozyme molecule (ii) are in qualitative agreement with small-angle neutron experiments for lysozyme-dextran mixtures.

  4. Thermal behavior of mixtures of perlite and phase change material in a simulated climate

    SciTech Connect

    Petrie, T.W.; Childs, P.W.; Christian, J.E.; Childs, K.W.; Shramo, D.J.

    1997-02-01

    A new concept for use of phase change material (PCM) in building envelopes has been investigated. The concept is called a RCR system in analogy to an electrical circuit with a capacitor between two resistors. Here, the thermal capacitance of the PCM is sandwiched between the thermal resistance of conventional insulation. The PCM used was hydrated calcium chloride dispersed in perlite and contained in watertight test cells. One cell had a PCM/perlite ratio of 2:1 by weight; the other had a 6:1 mixture. Extruded polystyrene (XPS) was the insulation below and above the PCM. Heat-flux transducers on the top and bottom of each cell as well as thermocouples from the top to the bottom of each cell allowed them to follow closely the progression of freezing and melting in the PCM as the authors subjected the cells to both steady and diurnally varying simulated outside temperatures. Computer modeling with a transient heat conduction program was successful in proving that they understood the relevant energy transfer mechanisms and thermophysical properties. For the diurnal cycles, with twice the amount of XPS below as above the PCM, much of the energy stored during daytime by melting PCM flowed to the outside at night when it froze again. Comparisons were made to the behavior of conventional insulation. With PCM, the total daily energy flow into the conditioned space below the test cells was lower and the peak flow rate was delayed in time and decreased in magnitude.

  5. Muscle-driven forward dynamic simulations for the study of normal and pathological gait

    PubMed Central

    Piazza, Stephen J

    2006-01-01

    There has been much recent interest in the use of muscle-actuated forward dynamic simulations to describe human locomotion. These models simulate movement through the integration of dynamic equations of motion and usually are driven by excitation inputs to muscles. Because motion is effected by individual muscle actuators, these simulations offer potential insights into the roles played by muscles in producing walking motions. Better knowledge of the actions of muscles should lead to clarification of the etiology of movement disorders and more effective treatments. This article reviews the use of such simulations to characterize musculoskeletal function and describe the actions of muscles during normal and pathological locomotion. The review concludes by identifying ways in which models must be improved if their potential for clinical utility is to be realized. PMID:16519796

  6. 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.

  7. 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. PMID:17981393

  8. 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.

  9. Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites.

    PubMed

    Shah, Mansi S; Tsapatsis, Michael; Siepmann, J Ilja

    2015-11-10

    Selective removal of hydrogen sulfide (H2S) from sour natural gas mixtures is one of the key challenges facing the natural gas industry. Adsorption and pervaporation processes utilizing nanoporous materials, such as zeolites, can be alternatives to highly energy-intensive amine-based absorption processes. In this work, the adsorption behavior of binary mixtures containing H2S and methane (CH4) in seven different all-silica zeolite frameworks (CHA, DDR, FER, IFR, MFI, MOR, and MWW) is investigated using Gibbs ensemble Monte Carlo simulations at two temperatures (298 and 343 K) and pressures ranging from 1 to 50 bar. The simulations demonstrate high selectivities that, with the exception of MOR, increase with increasing H2S concentration due to favorable sorbate-sorbate interactions. The simulations indicate significant inaccuracies of predictions using unary adsorption data and ideal adsorbed solution theory. In addition, the adsorption of binary H2S/H2O mixtures in MFI is considered to probe whether the presence of H2S induces coadsorption and reduces the hydrophobic character of all-silica zeolites. The simulations show preferential adsorption of H2S from moist gases with a selectivity of about 18 over H2O. PMID:26473306

  10. Simulation of two-phase fluid mixture flow in rectangular two-inlet cavity using lattice Boltzmann method

    NASA Astrophysics Data System (ADS)

    Qiu, Ruofan; Wang, Anlin; Gong, Qiwei; Jiang, Tao

    2014-12-01

    In this paper, two-phase fluid mixture flow in rectangular two-inlet cavity is studied using lattice Boltzmann method (LBM). To simulate two-phase fluids with large viscosity difference, the pseudo-potential model is improved. The improved model is verified for surface tension through Laplace's law and shown much better performance in simulating fluids with large viscosity difference than pseudo-potential model. The multiple-relaxation-time (MRT) scheme is used to enhance numerical stability. Then the two-phase fluid mixture flow with same and different viscosity in two-inlet cavity is simulated by present lattice Boltzmann (LB) model, pseudo-potential LB model and volume-of-fluid (VOF) method, respectively. The comparison of these numerical results shows that LB model is more suitable for such kind of flow than VOF method, since it can reflect repulsive forces and transitional region of two-phase fluids in dynamic process. Moreover, it also shows that present LB model has better dynamic stability than pseudo-potential model. Furthermore, simulations of the two-phase fluid mixture flow with different fluid viscosities, inlet velocities, inlet heights and outlet positions using present LB model are presented, exhibiting their effect to contact area of fluids.

  11. 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.

  12. Numerical simulation of atomic nitrogen formation in plasma of glow discharge in nitrogen-argon mixture

    NASA Astrophysics Data System (ADS)

    Khomich, V. A.; Ryabtsev, A. V.; Didyk, E. G.; Zhovtyansky, V. A.; Nazarenko, V. G.

    2010-10-01

    We consider the problem of determining the content of atomic nitrogen as an active component responsible for the efficiency of metal surface modification in plasma of stationary low-pressure glow discharge in nitrogen-argon mixture (widely used in this technology). The influence of the gas mixture composition on the rate constant of molecular nitrogen dissociation, which determines the atomic nitrogen production, has been calculated, The parameters of plasma have been experimentally determined using the method of double probes. The electron energy distribution function is found by numerically integrating the Boltzmann equation in a two-term approximation for the molecular nitrogen-argon mixture.

  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. 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.

  15. 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. PMID:24125370

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

    NASA Astrophysics Data System (ADS)

    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 6.02×1029˜2.41×1030 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.

  17. 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.

  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. Low-pressure equilibrium binary argon-methane gas mixture adsorption on exfoliated graphite: Experiments and simulations

    NASA Astrophysics Data System (ADS)

    Albesa, Alberto; Russell, Brice; Vicente, José Luis; Rafti, Matías

    2016-04-01

    Adsorption equilibrium measurements of pure methane, pure argon, and binary mixtures over exfoliated graphite were carried for different initial compositions, temperatures, and total pressures in the range of 0.1-1.5 Torr using the volumetric static method. Diagrams for gas and adsorbed phase compositions were constructed for the conditions explored, and isosteric heats of adsorption were calculated. Experimental results were compared with predictions obtained with Monte Carlo simulations and using the Ideal Adsorbed Solution Theory (IAST).

  20. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2007-05-01

    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 (μPIM) 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.

  2. Molecular simulation of adsorption and separation of mixtures of short linear alkanes in pillared layered materials at ambient temperature.

    PubMed

    Li, Wen-Zhuo; Liu, Zi-Yang; Che, Yu-Liang; Zhang, Dan

    2007-08-15

    Grand canonical Monte Carlo and configurational-bias Monte Carlo techniques are carried out to simulate the adsorption of ternary and quaternary mixtures of short linear alkanes, involving methane, ethane, propane, and n-butane, in pillared layered materials at ambient temperature, T=300 K. In the simulation, a pillared layered pore is modeled by a uniform distribution of pillars between two layered walls built by making two separate talc lamellas parallel each other with a given size of interlayer distance. The interaction between fluid molecules and two layered walls is measured by storing potentials calculated in advance at a series of grid points. The interaction between fluid molecules and pillars is also calculated by a site-to-site method. The potential model proposed in this work is proved to be effective because of the simulation result being good agreement with the experimental data for the adsorption of nitrogen at 77 K. Then, the adsorption isotherms of mixtures of short linear alkanes in pillared layered pores with three different porosities psi=0.98, 0.93 and 0.85, and three pore widths H=1.02, 1.70 and 2.38 nm at 300 K are obtained by taking advantage of the model. The simulation results tell us that the longer chain component is preferentially adsorbed at low pressures, and its adsorption increases and then decreases as the pressure increases while the shorter chain component is still adsorbed at high pressures. Moreover, the sorption selectivity of pillared layered materials for the longest chain component in alkane mixtures increases as the mole fraction of methane in the gas phase increases. The selectivity of pillared layered materials for the longest chain component in alkane mixtures also increases as the pore width decreases and the porosity increases. PMID:17482203

  3. 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

  4. 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

    2011-02-01

    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. PMID:21303135

  5. 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.

  6. Sensitivity of estimated muscle force in forward simulation of normal walking.

    PubMed

    Xiao, Ming; Higginson, Jill

    2010-05-01

    Generic muscle parameters are often used in muscle-driven simulations of human movement to estimate individual muscle forces and function. The results may not be valid since muscle properties vary from subject to subject. This study investigated the effect of using generic muscle parameters in a muscle-driven forward simulation on muscle force estimation. We generated a normal walking simulation in OpenSim and examined the sensitivity of individual muscle forces to perturbations in muscle parameters, including the number of muscles, maximum isometric force, optimal fiber length, and tendon slack length. We found that when changing the number of muscles included in the model, only magnitude of the estimated muscle forces was affected. Our results also suggest it is especially important to use accurate values of tendon slack length and optimal fiber length for ankle plantar flexors and knee extensors. Changes in force production by one muscle were typically compensated for by changes in force production by muscles in the same functional muscle group, or the antagonistic muscle group. Conclusions regarding muscle function based on simulations with generic musculoskeletal parameters should be interpreted with caution. PMID:20498485

  7. Postprandial glucose and insulin responses to rolled oats ingested raw, cooked or as a mixture with raisins in normal subjects and type 2 diabetic patients.

    PubMed

    Rasmussen, O; Winther, E; Hermansen, K

    1989-01-01

    Cooking and processing of food may account for differences in blood glucose and insulin responses to food with similar contents of carbohydrate, fat, and protein. The present study was carried out to see if short-term cooking of rolled oats caused an increase in blood glucose. Furthermore, we wanted to see if dried fruit could substitute for some of the starch without deterioration of the postprandial blood glucose response. We therefore compared the blood glucose and insulin responses to three isocaloric, carbohydrate equivalent meals in 11 normal subjects and 9 Type 2 diabetic patients. Meals composed either of raw rolled oats, oatmeal porridge or a mixture of raw rolled oats with raisins were served. In normal subjects, the three meals produced similar glucose (75 +/- 22, 51 +/- 16 and 71 +/- 23 (+/- SE) mmol l-1 180 min, respectively) and insulin response curves (3160 +/- 507, 2985 +/- 632 and 2775 +/- 398 mU l-1 180 min, respectively). Type 2 diabetic patients also showed similar postprandial blood glucose (515 +/- 95, 531 +/- 83 and 409 +/- 46 mmol l-1 180 min, respectively) and insulin (5121 +/- 850, 6434 +/- 927 and 6021 +/- 974 mU l-1 180 min, respectively) responses to the three meals. Thus short-term cooking of rolled oats has no deleterious effect on blood glucose and insulin responses, and substitution of 25% of the starch meal with simple sugars (raisins) did not affect the blood glucose or insulin responses. PMID:2524340

  8. Numerical simulation of a cascaded arc source with different Ar-H2 mixtures of nonlocal thermal equilibrium plasmas

    NASA Astrophysics Data System (ADS)

    Ahmad, Zahoor

    2009-08-01

    Cascaded arc of Pilot-PSI is modeled using numerical simulation code PLASIMO [G. M. Janssen, Ph.D. thesis, Eindhoven University of Technology (2000), http://plasimo.phys.tue.nl]. Pilot-PSI is a linear device used to produce a high density plasma column for the study of plasma surface interaction processes. In this modeling effort nonlocal thermal equilibrium plasma of Ar-H2 mixture is used. The purpose of these simulations is to optimize the cascaded arc for a higher yield of H+ ions and to investigate the role of Ar-H2 mixture ratios. The associative charge exchange reaction followed by dissociative recombination plays a very important role in the dissociation of H2 molecules and as a consequence the yield of H+ increases and of Ar+ decreases. The Ar+ density also decreases in the arc when H2 concentration is increased beyond certain value. With a mixture of 2.5 standard liters per minute Ar and 0.5 SLM H2 the H+ ion flux exceeds the flux obtained in pure H2 gas, at a reduced expenditure of energy per ion.

  9. 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.

  10. Molecular simulation of the binary mixture of 1-1-1-2-tetrafluoroethane and carbon dioxide.

    PubMed

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

    2011-09-14

    The refrigerant 1-1-1-2-tetrafluoroethane (R134a) is being phased out in Europe from 2011. This requires the adoption of alternatives, and the mixture of R134a with carbon dioxide (CO(2)) is a promising candidate. However, limited experimental data currently stymie evaluation of its performance in industrial applications. In this paper, we employ atomistic force fields and the configurational-bias Monte Carlo technique to study the vapour-liquid equilibrium of this mixture. We also characterize the microscopic structure of the mixture, which is not readily available from experiments. At 272 K and 11.55 bar, the average coordination number of the first solvation shell of R134a is 11 and that of CO(2) is eight. CO(2) does not alter the structure of R134a, but its structure is slightly changed, due to the presence of R134a. All pair interactions are sensitive to pressure and are more structured at lower pressure. CO(2) prefers to form clusters of two in the mixture and highly extended or percolating clusters are not found. PMID:21799989

  11. 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

  12. 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.

  13. Effect of pressure on the structure and dynamics of hydrogen bonds in ethylene glycol-water mixtures: Numerical simulation data

    NASA Astrophysics Data System (ADS)

    Antipova, M. L.; Gurina, D. L.; Makarov, D. M.; Egorov, G. I.; Petrenko, V. E.

    2016-03-01

    Water-ethylene glycol mixtures containing from 0.002 to 0.998 mole fractions of ethylene glycol at T = 298.15 K and P = 0.1 and 100 MPa are simulated by means of classical molecular dynamics. Such structural and dynamic characteristics of hydrogen bonds as the average number and lifetime, along with the distribution of molecules over the number of hydrogen bonds, are calculated; their changes are analyzed, depending on the mixture's composition and pressure. It is shown that the components are characterized by a high degree of interpenetration and form a uniform infinite hydrogen-bonded cluster over the range of concentrations. It is found that the higher the concentration of ethylene glycol, the greater the stability of all hydrogen bonds. It is concluded that an increase in pressure lowers the number of hydrogen bonds, while the average lifetime of the remaining hydrogen bonds grows.

  14. Structures of [Li(glyme)](+) complexes and their interactions with anions in equimolar mixtures of glymes and Li[TFSA]: analysis by molecular dynamics simulations.

    PubMed

    Tsuzuki, Seiji; Shinoda, Wataru; Matsugami, Masaru; Umebayashi, Yasuhiro; Ueno, Kazuhide; Mandai, Toshihiko; Seki, Shiro; Dokko, Kaoru; Watanabe, Masayoshi

    2015-01-01

    Molecular dynamics simulations of equimolar mixtures of glymes (triglyme and tetraglyme) and Li[TFSA] (lithium bis(trifluoromethylsulfonyl)amide) show that the glyme chain length affects the coordination geometries of Li(+), which induces the changes in interactions between the [Li(glyme)](+) complex and [TFSA](-) anions and diffusion of ions in the equimolar mixtures. PMID:25407234

  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. Feature Scale Simulation of PECVD of SiO2 in SiH4/N2O Mixture

    NASA Astrophysics Data System (ADS)

    Liu, Xuan; Ge, Jie; Yang, Yi; Song, Yixu; Ren, Tianling

    2014-04-01

    In this paper, to simulate the process of PECVD (plasma enhanced chemical vapor deposition) of SiO2, the plasma chemistry and plasma density of SiH4/N2O mixture have been studied with an inductive coupled plasma model, and the level set methodology has been used to obtain the feature scale variation during the process. In this simulation, the goal is to fill a trench. We studied how ion sputtering and chamber pressure affect the feature scale model. After the simulation, we found that the trench will close up at the top after a few steps, and if we add the ion sputtering into the surface reactions, the trench top will close up a little later. When the chamber pressure is improved, the plasma density will increase, so the trench top will close up earlier. In semiconductor device manufacture, people can control the trench's feature scale through adjusting these two parameters.

  17. Effect of porosity on flow of miscible fluid mixture by a lattice gas Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Cueva, Luis; Pandey, Ras; Stauffer, Dietrich; Seyfarth, Ray; Gettrust, Joe; Wood, Warren

    2002-03-01

    Using an interacting lattice gas model, flow of a fluid mixture through porous media is studied in three dimensions. The porous medium is generated by a random distribution of barriers (sediments) on a discrete lattice with porosity p above the percolation threshold p_c. The fluid mixture consists of constituents A and B with their mass ratios, 1, 1/2, 1/3, etc. We consider a set of interactions: AB attractive, AA and BB repulsive, A and B with pore attractive, and a hard-core interaction with the sediment barrier. A source of fluid mixture is connected to the bottom where the fluid constituents may enter the porous matrix but they can escape the system from bottom or top. The Metropolis algorithm is used to move fluid particles. While the sedimentation is caused by the gravity, the concentration gradient drives the fluid from bottom to top. The flow rate density is examined as a function of porosity and is found to scale with p-pc with a power-law exponent close to 2.

  18. 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.

  19. Muscle function may depend on model selection in forward simulation of normal walking.

    PubMed

    Xiao, Ming; Higginson, Jill S

    2008-11-14

    The purpose of this study was to quantify how the predicted muscle function would change in a muscle-driven forward simulation of normal walking when changing the number of degrees of freedom in the model. Muscle function was described by individual muscle contributions to the vertical acceleration of the center of mass (COM). We built a two-dimensional (2D) sagittal plane model and a three-dimensional (3D) model in OpenSim and used both models to reproduce the same normal walking data. Perturbation analysis was applied to deduce muscle function in each model. Muscle excitations and contributions to COM support were compared between the 2D and 3D models. We found that the 2D model was able to reproduce similar joint kinematics and kinetics patterns as the 3D model. Individual muscle excitations were different for most of the hip muscles but ankle and knee muscles were able to attain similar excitations. Total induced vertical COM acceleration by muscles and gravity was the same for both models. However, individual muscle contributions to COM support varied, especially for hip muscles. Although there is currently no standard way to validate muscle function predictions, a 3D model seems to be more appropriate for estimating individual hip muscle function. PMID:18804767

  20. 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.

  1. Demixing and nematic behaviour of oblate hard spherocylinders and hard spheres mixtures: Monte Carlo simulation and Parsons-Lee theory

    NASA Astrophysics Data System (ADS)

    Gámez, Francisco; Acemel, Rafael D.; Cuetos, Alejandro

    2013-10-01

    Parsons-Lee approach is formulated for the isotropic-nematic transition in a binary mixture of oblate hard spherocylinders and hard spheres. Results for the phase coexistence and for the equation of state in both phases for fluids with different relative size and composition ranges are presented. The predicted behaviour is in agreement with Monte Carlo simulations in a qualitative fashion. The study serves to provide a rational view of how to control key aspects of the behaviour of these binary nematogenic colloidal systems. This behaviour can be tuned with an appropriate choice of the relative size and molar fractions of the depleting particles. In general, the mixture of discotic and spherical particles is stable against demixing up to very high packing fractions. We explore in detail the narrow geometrical range where demixing is predicted to be possible in the isotropic phase. The influence of molecular crowding effects on the stability of the mixture when spherical molecules are added to a system of discotic colloids is also studied.

  2. 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. PMID:27324633

  3. DUSTYBOX and DUSTYWAVE: two test problems for numerical simulations of two-fluid astrophysical dust-gas mixtures

    NASA Astrophysics Data System (ADS)

    Laibe, Guillaume; Price, Daniel J.

    2011-12-01

    In this paper we present the analytic solutions for two test problems involving two-fluid mixtures of dust and gas in an astrophysical context. The solutions provide a means of benchmarking numerical codes designed to simulate the non-linear dynamics of dusty gas. The first problem, DUSTYBOX, consists of two interpenetrating homogeneous fluids moving with relative velocity difference. We provide exact solutions to the full non-linear problem for a range of drag formulations appropriate to astrophysical fluids (i.e. various prescriptions for Epstein and Stokes drag in different regimes). The second problem, DUSTYWAVE, consists of the propagation of linear acoustic waves in a two-fluid gas-dust mixture. We provide the analytic solution for the case when the two fluids are interacting via a linear drag term. Both test problems are simple to set up in any numerical code and can be run with periodic boundary conditions. The solutions we derive are completely general with respect to both the dust-to-gas ratio and the amplitude of the drag coefficient. A stability analysis of waves in a gas-dust system is also presented, showing that sound waves in an astrophysical dust-gas mixture are linearly stable.

  4. Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes.

    PubMed

    Hanson-Heine, Magnus W D; Husseini, Fouad S; Hirst, Jonathan D; Besley, Nicholas A

    2016-04-12

    Nonlinear two-dimensional infrared spectroscopy (2DIR) is most commonly simulated within the framework of the exciton method. The key parameters for these calculations include the frequency of the oscillators within their molecular environments and coupling constants that describe the strength of coupling between the oscillators. It is shown that these quantities can be obtained directly from harmonic frequency calculations by exploiting a procedure that localizes the normal modes. This approach is demonstrated using the amide I modes of polypeptides. For linear and cyclic diamides and hexapeptide Z-Aib-L-Leu-(Aib)2-Gly-Aib-OtBu, the computed parameters are compared with those from existing schemes, and the resulting 2DIR spectra are consistent with experimental observations. The incorporation of conformational averaging of structures from molecular dynamics simulations is discussed, and a hybrid scheme wherein the Hamiltonian matrix from the quantum chemical local-mode approach is combined with fluctuations from empirical schemes is shown to be consistent with experiment. The work demonstrates that localized vibrational modes can provide a foundation for the calculation of 2DIR spectra that does not rely on extensive parametrization and can be applied to a wide range of systems. For systems that are too large for quantum chemical harmonic frequency calculations, the local-mode approach provides a convenient platform for the development of site frequency and coupling maps. PMID:26913672

  5. 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.

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

    PubMed

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

    2013-07-01

    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. PMID:23718261

  7. The local environment of the molecules in water-DMSO mixtures, as seen from computer simulations and Voronoi polyhedra analysis.

    PubMed

    Idrissi, Abdenacer; Marekha, B; Kiselev, M; Jedlovszky, Pál

    2015-02-01

    Molecular dynamics simulations of water-DMSO mixtures, containing 10, 20, 30, 40, 50, 60, 70, 80, and 90 mol% DMSO, respectively, have been performed on the isothermal-isobaric (N,p,T) ensemble at T = 298 K and at the pressure equal to the experimental vapor pressure at each mixture composition. In addition, simulations of the two neat systems have also been performed for reference. The potential models used in the simulations are known to excellently reproduce the mixing properties of these compounds. The simulation results have been analyzed in detail by means of the Voronoi polyhedra (VP) of the molecules. Distributions of the VP volume and the asphericity parameter as well as that of the radius of the spherical intermolecular voids have been calculated. Detailed analyses of these distributions have revealed that both molecules prefer to be in an environment consisting of both types of molecules, but the affinity of DMSO for mixing with water is clearly stronger than that of water for mixing with DMSO. As a consequence, the dilution of the two neat liquids by the other component has been found to follow different mechanisms: when DMSO is added to neat water small domains of neat-like water persist up to the equimolar composition, whereas no such domains are found when neat DMSO is diluted by water. The observed behaviour is also in line with the fact that the main thermodynamic driving force behind the full miscibility of water and DMSO is the energy change accompanying their mixing, and that the entropy change accompanying this mixing is negative in systems of low and positive in systems of high DMSO mole fractions. Finally, we have found a direct evidence for the existence of strong hydrogen bonded complexes formed by one DMSO and two water molecules, but it has also been shown that these complexes are in equilibrium with single (monomeric) water and DMSO molecules in the mixed systems. PMID:25533427

  8. 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.

  9. 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.

  10. A numerical simulation of the solidification process of a binary mixture in a V-shaped enclosure

    SciTech Connect

    Jones, W.K. Jr.; DeZego, S.E.; Dong, Z.F.; Ebadian, M.A.

    1996-12-31

    A numerical study of the solidification process in a V-shaped sump has been conducted for a binary mixture. This geometry is of particular interest as it simulates the limiting cases of the physical domain of the molten metal in the direct chill (DC) continuous casting process. Solutions were obtained by solving a two-phase set of conservation equations of mass, momentum, energy, and species in a polar coordinate system. The necessary interfacial terms for the two-phase model are discussed. A non-uniform grid, biased at the point discontinuity, was chosen for the calculations to improve the stability of the numerical procedure. The binary mixture studied was a eutectic forming aluminum-copper (Al-Cu) alloy. Two limiting cases of sump angle (8{degree} and 16{degree}) were simulated to gain insight into the influence of geometric effects on the final cast properties. The effects of melt convection and solid movement are also discussed as contributing factors to the segregation patterns. The results of the study showed the angle of the enclosure greatly affected the developing negative segregation bands in the mushy region. Furthermore, the original negative-segregated mushy zone gradually developed into a positively-segregated region throughout the solid area.

  11. 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. PMID:23480174

  12. Simulation of decoking of thermal cracking coils by steam/air-mixtures

    SciTech Connect

    Schools, E.M.; Froment, G.F.

    1997-01-01

    A rigorous approach was developed for the simulation of the decoking of an industrial cracking furnace. A one-dimensional heterogeneous reactor model, which accounts for the interfacial gradients between the process gas and the coke surface, was used to simulate reactor coils. Both the combustion and steam gasification of the coke layer were taken into account. The reactor model for the decoking was coupled with a detailed firebox simulation model. The initial profile of the coke layer thickness, required for the decoking calculations, was obtained by a run-length simulation. The evolution with time of the temperature distribution inside the cracking coil and in the furnace was generated simultaneously, which made it possible to understand the decoking operation in detail and to predict its duration accurately.

  13. Crystallization of synthetic coal-petcoke slag mixtures simulating those encountered in entrained bed slagging gasifiers

    SciTech Connect

    Jinichiro Nakano; Seetharaman Sridhar; Tyler Moss; James Bennett; Kyei-Sing Kwong

    2009-09-15

    Commercial entrained bed slagging gasifiers use a carbon feedstock of coal, petcoke, or combinations of them to produce CO and H{sub 2}. These carbon sources contain mineral impurities that liquefy during gasification and flow down the gasification sidewall, interacting with the refractory linear and solidifying in the cooler zones of the gasifier. Proper slag flow is critical to good gasifier operation. A hot-stage confocal scanning laser microscope (CSLM) was used to analyze the kinetic behavior of slag crystallization for a range of synthetic coal-petcoke mixtures. On the basis of the observed precipitation during cool down studies in the 1200-1700{sup o}C temperature range, a time-temperature-transformation (TTT) diagram was created. The crystallization studies were conducted with a CO/CO{sub 2} (=1.8) corresponding to a gasification PO{sub 2} of approximately 10-8 atm at 1500{sup o}C. Ash chemistries were chosen such that they correspond to coal-petcoke feedstock mixtures with coal ash amounts of 0, 10, 30, 50, 70, and 100% (by weight), with the balance being petcoke ash. The TTT diagram exhibited two crystallization areas, one above and one below 1350{sup o}C. At the nose of the higher temperature curves, karelianite (V{sub 2}O{sub 3}) crystallization occurred and was fastest for a 30% coal-petcoke ash mixture. The second nose was located below 1350{sup o}C and had spinel-type phases that formed at 1200{sup o}C, in which preferred atomic occupation at the octahedral and tetrahedral sites varied depending upon the ash composition. At 1200{sup o}C, an Al-rich spinel formed for 100% coal slag and a Fe-rich spinel formed in petcoke-enriched slags. The addition of petcoke ash to coal ash promoted crystallization in the slag, with additional crystalline phases, such as V-rich spinel, forming at the lower temperatures. These phases were not predicted using commercially available databases. 30 refs., 18 figs.

  14. Thermal Behavior of Mixtures of Perlite and Phase Change Materials in a Simulated Climate

    SciTech Connect

    Childs, K.W.; Childs, P.W.; Christian, J.E.; Petrie, T.W.

    1995-05-01

    Carefully controlled and well documented experiments have been done for two candidate configurations to control the heat load on a conditioned space. The 2:1 PCM/perlite mixture and the 6:1 PCM/perlite mixture, both on a weight basis, accomplished thermal control. The 2:1 system seemed to have enough PCM to be effective and involve a much larger fraction of its PCM in diurnal freezing and melting than the 6:1 system. It is a good starting point for engineering design of an optimum thermal control system. The results from the 2:1 system were reproduced with the computer program HEATING to prove that we know the relevant mechanisms and thermophysical properties of the PCM used in the system. Even without a model for the supersaturation and hysteresis that this material exhibited, HEATING reproduced the heat fluxes to the conditioned space in the experiments accurately enough to mirror the good thermal control performance of the system. The modified sensible heat capacity that was used in HEATING is a handy way to account for phase change effects and could be used in a subroutine to compute hourly phase change effects for whole building models like DOE-2. The experiments were done with PCM/perlite mixtures sealed in small methylmethacrylate boxes and covered top and bottom by XPS. The boxes allowed precise placement of the instrumentation used to follow the phase change effects. The XPS gave high R-value per unit thickness. A more practical prototype configuration such as PCM/perlite hermetically sealed in plastic pouches between layers of batts or blown-in insulation should be tested over a larger cross section. A good candidate is the whole attic cavity of the manufactured home test section used in the present work. Use of a PCM that does not exhibit supersaturation and hysteresis would make interpretation of the results easier. If the results of the larger scale test areas are as encouraging as the test cell results, a whole house model with a phase change

  15. 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.

  16. 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.

  17. 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

  18. Minimum Audible Angles Measured with Simulated Normally-Sized and Oversized Pinnas for Normal-Hearing and Hearing-Impaired Test Subjects.

    PubMed

    Rønne, Filip M; Laugesen, Søren; Jensen, Niels S; Pedersen, Julie H

    2016-01-01

    The human pinna introduces spatial acoustic cues in terms of direction-dependent spectral patterns that shape the incoming sound. These cues are specifically useful for localization in the vertical dimension. Pinna cues exist at frequencies above approximately 5 kHz, a frequency range where people with hearing loss typically have their highest hearing thresholds. Since increased thresholds often are accompanied by reduced frequency resolution, there are good reasons to believe that many people with hearing loss are unable to discriminate these subtle spectral pinna--cue details, even if the relevant frequency region is amplified by hearing aids.One potential solution to this problem is to provide hearing-aid users with artificially enhanced pinna cues-as if they were listening through oversized pinnas. In the present study, it was tested whether test subjects were better at discriminating spectral patterns similar to enlarged-pinna cues. The enlarged-pinna patterns were created by transposing (T) generic normal-sized pinna cues (N) one octave down, or by using the approach (W) suggested by Naylor and Weinrich (System and method for generating auditory spatial cues, United States Patent, 2011). The experiment was cast as a determination of simulated minimum audible angle (MAA) in the median saggital plane. 13 test subjects with sloping hearing loss and 11 normal-hearing test subjects participated. The normal-hearing test subjects showed similar discrimination performance with the T, W, and N-type simulated pinna cues, as expected. However, the results for the hearing-impaired test subjects showed only marginally lower MAAs with the W and T-cues compared to the N-cues, while the overall discrimination thresholds were much higher for the hearing-impaired compared to the normal-hearing test subjects. PMID:27080661

  19. 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. PMID:26506245

  20. 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

  1. Dielectric constants of binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate from molecular dynamics simulation: comparison between non-polarizable and polarizable force fields

    NASA Astrophysics Data System (ADS)

    Lee, Sanghun; Park, Sung Soo

    2013-01-01

    Using non-polarizable and polarizable molecular dynamics simulations, binary mixtures of propylene carbonate + dimethyl carbonate and propylene carbonate + ethylene carbonate with various compositions were investigated. The polarizable model produces more reasonable estimation of dielectric constants than the non-polarizable model; however, combining the electronic continuum model with the non-polarizable MD improves the comparison between the two models. Fair agreement was found between the results from these simulations and available experimental data. In addition, for a better understanding of the mixing behaviour, the excess dielectric constants over the entire composition were calculated. By comparison of the two mixtures in various mole fractions, distinctive mixing behaviours of propylene carbonate + dimethyl carbonate (poorly symmetric mixture) and propylene carbonate + ethylene carbonate (highly symmetric mixture) were observed.

  2. Magnetic properties and remanent magnetization of a mixture of Fe-Ni alloys simulated to the Yamato 74646 (LL6) chondrite

    NASA Astrophysics Data System (ADS)

    Nagai, H.; Momose, K.-I.; Funaki, M.

    Magnetic properties of mixtures of two alloys, 5 at pct Ni-Fe and 29 at pct Ni-Fe, containing varying (from 0.0 to 100 at pct) concentrations of the former, were investigated and compared to those of a Ni-Fe alloy mixture simulating the Yamato 74646 (LL6) chondrite; this mixture was prepared in accordance with the analysis data of Nagahara (1979). The original thermoremanent magnetization of alloy mixtures was acquired by heating for 2 h at 850 C and cooling to room temperature in a geomagnetic field. Remanent magnetization (RM) was measured during cooling at 77 K. It was found that the RM of the alloys simulating the Yamato chondrite was thermally stable. The intensity of RM obtained by cooling at 77 K in geomagnetic field increased by about 10 percent compared to the original one, whereas that acquired by cooling at 77 K in zero magnetic field decreased by about 25 percent.

  3. Study on the thermal ignition of gasoline-air mixture in underground oil depots based on experiment and numerical simulation

    NASA Astrophysics Data System (ADS)

    Ou, Yihong; Du, Yang; Jiang, Xingsheng; Wang, Dong; Liang, Jianjun

    2010-04-01

    The study on the special phenomenon, occurrence process and control mechanism of gasoline-air mixture thermal ignition in underground oil depots is of important academic and applied value for enriching scientific theories of explosion safety, developing protective technology against fire and decreasing the number of fire accidents. In this paper, the research on thermal ignition process of gasoline-air mixture in model underground oil depots tunnel has been carried out by using experiment and numerical simulation methods. The calculation result has been demonstrated by the experiment data. The five stages of thermal ignition course, which are slow oxidation stage, rapid oxidation stage, fire stage, flameout stage and quench stage, have been firstly defined and accurately descried. According to the magnitude order of concentration, the species have been divided into six categories, which lay the foundation for explosion-proof design based on the role of different species. The influence of space scale on thermal ignition in small-scale space has been found, and the mechanism for not easy to fire is that the wall reflection causes the reflux of fluids and changes the distribution of heat and mass, so that the progress of chemical reactions in the whole space are also changed. The novel mathematical model on the basis of unification chemical kinetics and thermodynamics established in this paper provides supplementary means for the analysis of process and mechanism of thermal ignition.

  4. Monte Carlo simulation of electron detachment properties for {{\\text{O}_{2}^{{}}}^{-}} ions in oxygen and oxygen:nitrogen mixtures

    NASA Astrophysics Data System (ADS)

    Ponomarev, A. A.; Aleksandrov, N. L.

    2015-06-01

    Electron detachment properties of {{\\text{O}2{}}-} ions in pure oxygen and oxygen:nitrogen mixtures have been studied by a Monte Carlo technique for the reduced electric fields up to 350 Td (1 Td = 10-17 V·cm2). Swarm parameters were calculated for unexcited and vibrationally excited \\text{O}{{{}2}-} ions taking into account vibrational transfer and relaxation, charge transfer and electron detachment. The cross sections for vibrational transfer and relaxation in collisions between {{\\text{O}2{}}-} ions and O2 molecules were calculated on the basis of the statistical approach that had been successfully used in our previous work to simulate the effect of vibrational excitation and the effect of electric field on electron detachment. Good agreement between the calculated detachment rate and available measurements in oxygen were obtained over a wide range of reduced electric fields without using adjusted parameters. The method was used to calculate detachment rates in air and in some other oxygen:nitrogen mixtures and to study the effect of gas temperature on electron detachment.

  5. 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.

  6. Simulation study on the structure of rod-coil-rod triblock copolymer and nanoparticle mixture within slit.

    PubMed

    Huang, Jian-Hua; Fan, Zhong-Xiang; Luo, Meng-Bo

    2013-11-28

    Self-assembly structures of rod-coil-rod ABA triblock copolymer and nanoparticle mixture within a slit are simulated by dissipative particle dynamics method. Results show that the structures are dependent on the rigidity of the rod block kθ, the interaction between the rod block and slit a(wA), the fraction of rod block f(A), and the slit height H. With an increase in kθ, we observe a transition from parallel lamellae to hexagonal cylinders. While with the increase in a(wA), the parallel lamellae at small kθ and hexagonal cylinders at large kθ change to perpendicular lamellae at large a(wA) close to a(As). At last, we present a phase diagram of structure with respect to f(A) and H at large kθ. PMID:24289376

  7. 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. PMID:25879074

  8. 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

  9. Wall-fluid and liquid-gas interfaces of model colloid-polymer mixtures by simulation and theory.

    PubMed

    Fortini, Andrea; Dijkstra, Marjolein; Schmidt, Matthias; Wessels, Paul P F

    2005-05-01

    We perform a study of the interfacial properties of a model suspension of hard sphere colloids with diameter sigma(c) and nonadsorbing ideal polymer coils with diameter sigma(p) . For the mixture in contact with a planar hard wall, we obtain from simulations the wall-fluid interfacial free energy, gamma(wf) , for size ratios q =sigma(p)/sigma(c) =0.6 and 1, using thermodynamic integration, and study the (excess) adsorption of colloids, Gamma(c) , and of polymers, Gamma(p) , at the hard wall. The interfacial tension of the free liquid-gas interface, gamma(lg) , is obtained following three different routes in simulations: (i) from studying the system size dependence of the interfacial width according to the predictions of capillary wave theory, (ii) from the probability distribution of the colloid density at coexistence in the grand canonical ensemble, and (iii) for state points where the colloidal liquid wets the wall completely, from Young's equation relating gamma(lg) to the difference of wall-liquid and wall-gas interfacial tensions, gamma(wl)-gamma(wg) . In addition, we calculate gamma(wf) ,Gamma(c) , and Gamma(p) using density functional theory and a scaled particle theory based on free volume theory. Good agreement is found between the simulation results and those from density functional theory, while the results from scaled particle theory quantitatively deviate but reproduce some essential features. Simulation results for gamma(lg) obtained from the three different routes are all in good agreement. Density functional theory predicts gamma(lg) with good accuracy for high polymer reservoir packing fractions, but yields deviations from the simulation results close to the critical point. PMID:16089531

  10. 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.

  11. 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

  12. 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. PMID:24299810

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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…

  18. 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. PMID:26139512

  19. 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. PMID:26174435

  20. 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. PMID:26547031

  1. 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…

  2. 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.

  3. Enhancement or Suppression of ACE Inhibitory Activity by a Mixture of Tea and Foods for Specified Health Uses (FOSHU) That Are Marketed as "Support for Normal Blood Pressure".

    PubMed

    Murakami, Isao; Hosono, Hiroyuki; Suzuki, Shigeto; Kurihara, Junichi; Itagaki, Fumio; Watanabe, Machiko

    2011-01-01

    The ACE inhibitory activities of mixtures of FOSHUs (Healthya, Goma-Mugicha, Lapis Support and Ameal) were examined in order to identify any antihypertensive interactions. Among combinations of Healthya with other samples that contain active peptides, only that with Ameal was found to have no inhibitory activity. Enhanced activity was observed in 2 other mixtures. The activity of a mixture of tea polyphenols and the whey component extracted from an Ameal solution was significantly decreased, thus demonstrating that whey protein lowered the ACE inhibitory activity of Healthya. Although oral administration of tea polyphenols alone significantly decreased SBP in SHR at 2 and 4 hr, combined administration with Ameal failed to decrease SBP at the same time points. In conclusion, the simultaneous intake of tea and FOSHUs that contain active peptides might affect daily self-antihypertensive management via enhancement or suppression of ACE inhibitory activity. PMID:22389857

  4. 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. PMID:17950527

  5. 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.

  6. 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

  7. Mathematical simulation of gas-liquid mixture flow in a reservoir and a wellbore with allowance for the dynamical interactions in the reservoir-well system

    NASA Astrophysics Data System (ADS)

    Abbasov, E. M.; Feyzullayev, Kh. A.

    2016-01-01

    Fluid dynamic processes related to mature oil field development are simulated by applying a numerical algorithm based on the gas-liquid mixture flow equations in a reservoir and a wellbore with allowance for the dynamical interaction in the reservoir-well system. Numerical experiments are performed in which well production characteristics are determined from wellhead parameters.

  8. 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.

  9. 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

  10. Impact of simulated microgravity on the normal developmental time line of an animal-bacteria symbiosis

    PubMed Central

    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. PMID:23439280

  11. 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. PMID:23439280

  12. 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. PMID:27243386

  13. Normal spinous process metaphyseal-equivalent lucency simulating infant abuse fractures.

    PubMed

    Oestreich, Alan E; Anton, Christopher G

    2015-10-01

    We report a normal radiographic finding that may be mistaken for child abuse trauma in the posterior thoracolumbar spinous processes of young infants after the first week of life. A lucency paralleling the posterior margin of the ossified spinous process is equivalent to the metaphyseal lucent bands seen normally after about a week of the child's age at the ends of long tubular bones. A similar lucency is seen just under the growth plate of vertebral bodies at that early age, giving the bone-in-bone appearance. Our index case was imaged at 3 weeks and then at 5 weeks of age, with no evidence of periosteal reaction or endosteal callus on that follow-up study, confirming the lack of fractures. PMID:26051806

  14. 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.

  15. 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)

  16. 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.

  17. 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.

  18. 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%. PMID:25901644

  19. 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.

  20. 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

  1. Structural anomaly and dynamic heterogeneity in cycloether/water binary mixtures: Signatures from composition dependent dynamic fluorescence measurements and computer simulations.

    PubMed

    Indra, Sandipa; Guchhait, Biswajit; Biswas, Ranjit

    2016-03-28

    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 (X(THF)/Diox) induced structural transition for both of these aqueous binary mixtures in the 0.1 ≤ X(THF)/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, X(THF)/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

  2. 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

  3. Simulation study of diffuse photon density waves traveling through normal and abnormal breast tissue

    NASA Astrophysics Data System (ADS)

    Deng, Xiaoyuan; Xing, Da

    1999-09-01

    Diffuse Photon Density Waves (DPDW) is new concept and principle, which takes advantage of the difference of absorption and scattering coefficients of different tissues to study the law of photon density fluctuation during a modulated light traveling through the tissues, thus to explore the structure and function of tissues. With the combination of image reconstruction technology, we can directly `visualize' the tissues. As a non- invasive exam, it has highly extensive applied prospect in medical field and brain cognition study. In this paper, the behavior of DPDW traveling through simulated breast tissue is tentatively examined. Under various conditions, we observed the characteristics of DPDW. We observed the reasonability of the distribution of sources and detectors, the factors that influence the distortion of DPDW. Simulation results could be used as a good theoretical guideline for experiments.

  4. Simulation of Precipitation at Multiple Stations Using a Multivariate Autoregressive Model With Censored Normal Marginals

    NASA Astrophysics Data System (ADS)

    Gautam, N.; Rasmussen, P. F.

    2005-05-01

    Stochastic weather generators are frequently used in climate change studies to simulate input to hydrologic models. In this presentation, we focus on the particular problem of simulating daily precipitation at multiple stations in a region for which records are available. Daily precipitation is a highly intermittent process, highly variable in space, and typically has a highly skewed distribution. A stochastic precipitation model should ideally preserve the regional pattern of intermittence, the autocorrelation, the cross-correlation, and the marginal distributions of observed precipitation. For this purpose, we employed a multivariate autoregressive model. Below zero-values were considered days with no rain. To preserve the marginal distributions of observed precipitation at different stations some prior transformation of data was required. The presentation will describe the experience gained from applying the model to precipitation records in Canada. Focus will be on analytical model properties, methods of parameter estimation, and the preservation of observed statistics in the application.

  5. 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).

  6. Bottlenose dolphin (Tursiops truncatus) detection of simulated echoes from normal and time-reversed clicks.

    PubMed

    Finneran, James J; Wu, Teri; Borror, Nancy; Tormey, Megan; Brewer, Arial; Black, Amy; Bakhtiari, Kimberly

    2013-12-01

    In matched filter processing, a stored template of the emitted sonar pulse is compared to echoes to locate individual replicas of the emitted pulse embedded in the echo stream. A number of experiments with bats have suggested that bats utilize matched filter processing for target ranging, but not for target detection. For dolphins, the few available data suggest that dolphins do not utilize matched filter processing. In this study, the effect of time-reversing a dolphin's emitted click was investigated. If the dolphin relied upon matched filter processing, time-reversal of the click would be expected to reduce the correlation between the (unaltered) click and the echoes and therefore lower detection performance. Two bottlenose dolphins were trained to perform a phantom echo detection task. On a small percentage of trials ("probe trials"), a dolphin's emitted click was time-reversed before interacting with the phantom echo system. Data from the normal and time-reversed trials were then analyzed and compared. There were no significant differences in detection performance or click emissions between the normal and time-reversed conditions for either subject, suggesting that the dolphins did not utilize matched filter processing for this echo detection task. PMID:25669264

  7. 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. PMID:11202146

  8. Unilateral spectral and temporal compression reduces binaural fusion for normal hearing listeners with cochlear implant simulations

    PubMed Central

    Aronoff, Justin M.; Shayman, Corey; Prasad, Akila; Suneel, Deepa; Stelmach, Julia

    2015-01-01

    Patients with single sided deafness have recently begun receiving cochlear implants in their deaf ear. These patients gain a significant benefit from having a cochlear implant. However, despite this benefit, they are considerably slower to develop binaural abilities such as summation compared to bilateral cochlear implant patients. This suggests that these patients have difficulty fusing electric and acoustic signals. Although this may reflect inherent differences between electric and acoustic stimulation, it may also reflect properties of the processor and fitting system, which result in spectral and temporal compression. To examine the possibility that unilateral spectral and temporal compression can adversely affect binaural fusion, this study tested normal hearing listeners’ binaural fusion through the use of vocoded speech with unilateral spectral and temporal compression. The results indicate that unilateral spectral and temporal compression can hinder binaural fusion and thus may adversely affect binaural abilities in patients with single sided deafness who use a cochlear implant in their deaf ear. PMID:25549574

  9. 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. PMID:22754295

  10. 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

  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. 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.

  13. 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.

  14. 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

  15. 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

  16. Modeling of phosphate ion transfer to the surface of osteoblasts under normal gravity and simulated microgravity conditions.

    PubMed

    Mukundakrishnan, Karthik; Ayyaswamy, Portonovo S; Risbud, Makarand; Hu, Howard H; Shapiro, Irving M

    2004-11-01

    We have modeled the transport and accumulation of phosphate ions at the remodeling site of a trabecular bone consisting of osteoclasts and osteoblasts situated adjacent to each other in straining flows. Two such flows are considered; one corresponds to shear levels representative of trabecular bone conditions at normal gravity, the other corresponds to shear level that is representative of microgravity conditions. The latter is evaluated indirectly using a simulated microgravity environment prevailing in a rotating wall vessel bioreactor (RWV) designed by NASA. By solving the hydrodynamic equations governing the particle motion in a RWV using a direct numerical simulation (DNS) technique, the shear stress values on the surface of the microcarriers are found. In our present species transfer model, osteoclasts release phosphate ions (Pi) among other ions at bone resorption sites. Some of the ions so released are absorbed by the osteoblast, some accumulate at the osteoblast surface, and the remainder are advected away. The consumption of Pi by osteoblasts is assumed to follow Michaelis-Menten (MM) kinetics aided by a NaPi cotransporter system. MM kinetics views the NaPi cotransporter as a system for transporting extracellular Pi into the osteoblast. Our results show, for the conditions investigated here, the net accumulation of phosphate ions at the osteoblast surface under simulated microgravity conditions is higher by as much as a factor of three. Such increased accumulation may lead to enhanced apoptosis and may help explain the increased bone loss observed under microgravity conditions. PMID:15644348

  17. 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.

  18. 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.

  19. Investigation of the structure of ethanol-water mixtures by molecular dynamics simulation I: analyses concerning the hydrogen-bonded pairs.

    PubMed

    Gereben, Orsolya; Pusztai, László

    2015-02-19

    Series of molecular dynamics simulations for ethanol-water mixtures with 20-80 mol % ethanol content, pure ethanol, and water were performed. In each mixture, for ethanol the OPLS force field was used, combined with three different water force fields, the SPC/E, the TIP4P-2005, and the SWM4-DP. Water potential models were distinguished on the basis of deviations between calculated and measured total scattering X-ray structure factors aided by ethanol-water pair binding energy comparison. No single water force field could provide the best agreement with experimental data at all concentrations: at the ethanol content of 80% the SWM-DP, for 60 mol % the SWM4-DP and the TIP4P-2005, whereas for the 40 and 20 mol % mixtures TIP4P-2005 water force field provided the closest match. Coordination numbers and hydrogen bonds/molecule values were calculated, revealing that the oxygen-oxygen first coordination numbers strongly overestimate the average number of hydrogen bonds/molecule. The center-of-molecule distributions indicate that the ethanol-ethanol first coordination sphere expands with increasing water concentration while the size of the first water-water coordination sphere does not change. Various two and three-dimensional distributions were calculated that reveal the differences between simulations with different water force fields. Detailed conformational analyses of the hydrogen-bonded pairs were performed; drawings of the characteristic molecular arrangements are provided. PMID:25635651

  20. 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.

  1. 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…

  2. 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…

  3. Numerical simulation of large deformations of amorphous polymer with finite element method: Application to normal impact test

    NASA Astrophysics Data System (ADS)

    Bernard, C. A.; Correia, J. P. M.; Bahlouli, N.; Ahzi, S.

    2015-09-01

    During the last decades, the part of polymeric materials considerably increased in automotive and packaging applications. However, their mechanical behaviour is difficult to predict due to a strong sensitivity to the strain rate and the temperature. Numerous theories and models were developed in order to understand and model their complex mechanical behaviour. The one proposed by Richeton et al. [Int. J. Solids Struct. 44, 7938 (2007)] seems particularly suitable since several material parameters possess a strain rate and temperature sensitivity. The aim of this study is to implement the proposed constitutive model in a commercial finite element software by writing a user material subroutine. The implementation of the model was verified on a compressive test. Next a normal impact test was simulated in order to validate the predictive capabilities of the model. A good agreement is found between the FE predictions and the experimental results taken from the literature.

  4. 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

  5. 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

  6. 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

  7. Investigation of detachment and transport processes of sediment using different sand mixtures in high precision rainfall simulations

    NASA Astrophysics Data System (ADS)

    Fister, Wolfgang; Mayer, Marius; Reichle, Elisabeth; Kinnell, Peter I. A.; Kuhn, Nikolaus J.

    2016-04-01

    Detachment and transport of sediment in the landscape are controlled by many different factors. Beside environmental factors such as soil surface properties, land management and vegetation cover, the dominant ones are rainfall and surface flow characteristics. In order to be able to investigate the change of sediment properties over transport distance and time, it is, therefore, necessary to understand the basic interactions between rainfall kinetic energy and amount, particle size and density as well as flow depth and velocity. So far, the mechanistic understanding of these principal physical interactions is mostly of empirical nature, obtained either under natural, highly complex and uncontrollable conditions, or with rainfall experiments that weren't able to control the conditions with high enough precision. The aim of this study was, therefore, to fill this gap of knowledge in our mechanical process understanding by conducting rainfall experiments on different sand mixtures. In this bottom-up approach, the highly controlled experimental conditions and the use of stable sand ensured that the number of variable factors was kept to a minimum. Thus, specific relations between sand-sizes, drop kinetic energy, force of flow, and resulting erosion rates could be obtained. Although the results are very promising and could lead to a better understanding of the erosion processes in the future, they clearly show that already straightforward sand mixtures behave in a very complex way. Further experiments with simple grain mixtures are, therefore, needed before experiments on more complex, instable sediments can or should be investigated.

  8. 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.

  9. 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…

  10. Comparing Sound Localization Deficits in Bilateral Cochlear-Implant Users and Vocoder Simulations With Normal-Hearing Listeners

    PubMed Central

    Kan, Alan; Litovsky, Ruth Y.

    2014-01-01

    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. PMID:25385244

  11. Comparing sound localization deficits in bilateral cochlear-implant users and vocoder simulations with normal-hearing listeners.

    PubMed

    Jones, Heath; Kan, Alan; Litovsky, Ruth Y

    2014-01-01

    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. PMID:25385244

  12. Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation.

    PubMed

    Guevara-Carrion, Gabriela; Vrabec, Jadran; Hasse, Hans

    2011-02-21

    Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green-Kubo method. Four different rigid nonpolarizable water models are assessed: SPC, SPC/E, TIP4P, and TIP4P/2005. The pressure dependence of the self-diffusion coefficient and the shear viscosity for pure liquid water is also calculated and the anomalous behavior of these properties is qualitatively well predicted. Furthermore, transport properties as well as excess volume and excess enthalpy of aqueous binary mixtures containing methanol or ethanol, based on the SPC/E and TIP4P/2005 water models, are calculated. Under the tested conditions, the TIP4P/2005 model gives the best quantitative and qualitative agreement with experiments for the regarded transport properties. The deviations from experimental data are of 5% to 15% for pure liquid water and 5% to 20% for the water + alcohol mixtures. Moreover, the center of mass power spectrum of water as well as the investigated mixtures are analyzed and the hydrogen-bonding structure is discussed for different states. PMID:21341860

  13. 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.

  14. Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation

    NASA Astrophysics Data System (ADS)

    Guevara-Carrion, Gabriela; Vrabec, Jadran; Hasse, Hans

    2011-02-01

    Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green-Kubo method. Four different rigid nonpolarizable water models are assessed: SPC, SPC/E, TIP4P, and TIP4P/2005. The pressure dependence of the self-diffusion coefficient and the shear viscosity for pure liquid water is also calculated and the anomalous behavior of these properties is qualitatively well predicted. Furthermore, transport properties as well as excess volume and excess enthalpy of aqueous binary mixtures containing methanol or ethanol, based on the SPC/E and TIP4P/2005 water models, are calculated. Under the tested conditions, the TIP4P/2005 model gives the best quantitative and qualitative agreement with experiments for the regarded transport properties. The deviations from experimental data are of 5% to 15% for pure liquid water and 5% to 20% for the water + alcohol mixtures. Moreover, the center of mass power spectrum of water as well as the investigated mixtures are analyzed and the hydrogen-bonding structure is discussed for different states.

  15. Equation of State for thermodynamic equilibrium of gas mixtures and brines to allow simulation of the effects of impurities in CO2 storage

    NASA Astrophysics Data System (ADS)

    Ziabakhshganji, Z.; Kooi, H.

    2012-04-01

    Comprehensive understanding and prediction of chemical, reactive processes during and following injection of CO2 in depleted gas reservoirs and saline aquifers is important for the assessment of the performance and impacts of planned and existing Carbon Capture and Storage (CCS) projects. Over the last decade significant improvements have been made in numerical modelling of the complex, coupled processes involved. Among the many remaining issues where progress is still called for, is the consistent simulation of impacts of gas mixtures. In particular the presence of 'impurities' or 'co-contaminants' in the injected CO2 stream that are retained from the original flue-gases, such as H2S, SO2, have the potential, upon dissolution in the pore water, to alter aqueous and water-mineral reactions. Moreover, presence of these and other injected or in-situ (CH4) gases affect CO2 solubility and thermodynamic properties of the fluid and gas phases, which, in turn, impact transport processes. To be able to evaluate the impact of gas mixtures on these processes, a new non-iterative Equation of State (EOS) has been developed which allows accurate and efficient modelling of thermodynamic equilibrium of gas mixtures and brines over a large range of pressure, temperature and salinity conditions. Presently the model includes CO2, SO2, H2S, CH4 and N2. This model is based on equating the chemical potentials in the system, using the modified Redlich-Kwong EOS to calculate the fugacity of the gas phase. Preliminary analysis shows, for instance, that CO2 solubility is most sensitive to CH4 admixture and least sensitive to the presence of SO2 in the injected gas mixture. The model design/approach will be outlined. Furthermore, the model performance will be illustrated with respect to experimental data from literature and other EOS's. In further work we aim to use this EOS in coupled flow and chemical reactive-transport simulations to investigate the impact of gas mixtures for CO2 storage.

  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. PMID:24561240

  17. 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. PMID:22213660

  18. Investigation of HCCI Combustion of Diethyl Ether and Ethanol Mixtures Using Carbon 14 Tracing and Numerical Simulations

    SciTech Connect

    Mack, J H; Dibble, R W; Buchholz, B A; Flowers, D L

    2004-01-16

    Despite the rapid combustion typically experienced in Homogeneous Charge Compression Ignition (HCCI), components in fuel mixtures do not ignite in unison or burn equally. In our experiments and modeling of blends of diethyl ether (DEE) and ethanol (EtOH), the DEE led combustion and proceeded further toward completion, as indicated by {sup 14}C isotope tracing. A numerical model of HCCI combustion of DEE and EtOH mixtures supports the isotopic findings. Although both approaches lacked information on incompletely combusted intermediates plentiful in HCCI emissions, the numerical model and {sup 14}C tracing data agreed within the limitations of the single zone model. Despite the fact that DEE is more reactive than EtOH in HCCI engines, they are sufficiently similar that we did not observe a large elongation of energy release or significant reduction in inlet temperature required for light-off, both desired effects for the combustion event. This finding suggests that, in general, HCCI combustion of fuel blends may have preferential combustion of some of the blend components.

  19. Numerical simulation of transient detonation structures in H2-O2 mixtures in smooth pipe bends

    SciTech Connect

    Deiterding, Ralf

    2007-01-01

    While the detailed structure of detonations in low-pressure hydrogen-oxygen mixtures with high argon dilution has been fairly well analyzed by means of numerical simulation for two-dimensional rectangular channels, open questions remain for three space dimensions and non-rectangular geometries. In the present paper, we simulate the transient structural evolution as Chapman-Jouguet detonation waves in a perfectly stirred 2 H2+O2+7 Ar mixture at initial pressure 10kPa and room temperature propagate through smooth two-dimensional pipeline bends. The pipes have the constant width 8cm and encompass initially five regular detonation cells. For an unchanged inner radius of 15cm, we consider the bending angles 15, 30, 45, and 60 degree. The computations employ detailed chemical kinetics with 9 thermally perfect species and have been carried out with a massively parallel high-resolution finite volume code with temporal and spatial dynamic mesh adaptation. While we observe only changes in the detonation cell size for 15 degree, a partial decoupling of shock and reaction front occurs in the expansion region for larger bend angles. For 45 and 60 degree, a violent transverse detonation wave reignites the failure region. It is found that the reignition wave itself exhibits an instationary triple point around which the maximal pressure and temperature levels of the entire configuration do occur.

  20. 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. PMID:22677068

  1. Imaging pitfalls, normal anatomy, and anatomical variants that can simulate disease on cardiac imaging as demonstrated on multidetector computed tomography

    PubMed Central

    White, Charles S

    2015-01-01

    Advances in computed tomography have led to continuous improvement in cardiac imaging. Dedicated postprocessing capabilities, faster scan times, and cardiac gating methods reveal details of normal cardiac anatomy and anatomic variants that can mimic pathologic conditions. This article will review normal cardiac anatomy and variants that can mimic disease. Radiologists should be familiar with normal cardiac anatomy and anatomic variants to avoid misinterpretation of normal findings for pathologic processes. PMID:25610617

  2. 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

  3. 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. PMID:25637996

  4. 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.

  5. 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. PMID:25793744

  6. 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

  7. 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.

  8. Frequency and time domain permittivity measurements on solid CO2 and solid CO2-soil mixtures as Martian soil simulants

    NASA Astrophysics Data System (ADS)

    Pettinelli, Elena; Vannaroni, Giuliano; Cereti, Annamaria; Paolucci, Francesca; Della Monica, Giuseppe; Storini, Marisa; Bella, Francesco

    2003-02-01

    Permittivity and conductivity measurements were performed to assess the dielectric behavior of solid CO2 (i.e., CO2 ice, snow, and powder) and solid CO2/soil mixtures. For comparison, some dielectric measurements were also conducted on H2O ice, dry glass beads, glass beads saturated with water, drained glass beads, and frozen drained glass beads. The measurements were performed in the frequency domain (20 Hz to 1 MHz) using a capacitive cell (Parallel Plate Capacitor) and in the time domain using a transmission line (Time Domain Reflectometry). The data obtained with both techniques have shown that solid CO2 has a permittivity value that ranges between 1.4 and 2.1 as a function of density, values that distinguish it from H2O ice. In contrast, H2O ice, dry glass beads, frozen (drained) glass beads, and dry volcanic sand all have very similar permittivity values, and thus they cannot be clearly distinguished at higher frequencies. Data have also shown that a high volume fraction of solid CO2 significantly reduces the permittivity value of a soil. Furthermore, almost all the samples tested in this work seem to behave like low loss materials, having a conductivity which is generally equal to or lower than 10-6 Sm-1 at the highest frequency (and smaller values at lower frequencies). Finally, TDR measurements and data from some dielectric models were compared in order to assess the capability of these models to predict the permittivity of a granular multiphase material.

  9. Contribution of the Arterial System and the Heart to Blood Pressure during Normal Aging – A Simulation Study

    PubMed Central

    Westerhof, Nico; Westerhof, Berend E.; Broomé, Michael; Stergiopulos, Nikos

    2016-01-01

    During aging, systolic blood pressure continuously increases over time, whereas diastolic pressure first increases and then slightly decreases after middle age. These pressure changes are usually explained by changes of the arterial system alone (increase in arterial stiffness and vascular resistance). However, we hypothesise that the heart contributes to the age-related blood pressure progression as well. In the present study we quantified the blood pressure changes in normal aging by using a Windkessel model for the arterial system and the time-varying elastance model for the heart, and compared the simulation results with data from the Framingham Heart Study. Parameters representing arterial changes (resistance and stiffness) during aging were based on literature values, whereas parameters representing cardiac changes were computed through physiological rules (compensated hypertrophy and preservation of end-diastolic volume). When taking into account arterial changes only, the systolic and diastolic pressure did not agree well with the population data. Between 20 and 80 years, systolic pressure increased from 100 to 122 mmHg, and diastolic pressure decreased from 76 to 55 mmHg. When taking cardiac adaptations into account as well, systolic and diastolic pressure increased from 100 to 151 mmHg and decreased from 76 to 69 mmHg, respectively. Our results show that not only the arterial system, but also the heart, contributes to the changes in blood pressure during aging. The changes in arterial properties initiate a systolic pressure increase, which in turn initiates a cardiac remodelling process that further augments systolic pressure and mitigates the decrease in diastolic pressure. PMID:27341106

  10. 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.

  11. 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.

  12. 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.

  13. Co-formation of hydroperoxides and ultra-fine particles during the reactions of ozone with a complex VOC mixture under simulated indoor conditions

    NASA Astrophysics Data System (ADS)

    Fan, Zhihua; Weschler, Charles J.; Han, In-Kyu; Zhang, Junfeng (Jim)

    In this study we examined the co-formation of hydrogen peroxide and other hydroperoxides (collectively presented as H 2O 2*) as well as submicron particles, including ultra-fine particles (UFP), resulting from the reactions of ozone (O 3) with a complex mixture of volatile organic compounds (VOCs) under simulated indoor conditions. The VOC mixture contained 23 compounds, including two terpenes ( d-limonene and α-pinene), two unsaturated alkenes (1-decene and 1-octene), and 19 other saturated organic compounds. These compounds are commonly found in indoor air but their concentrations were higher than typical indoor levels. When O 3 was added to a 25-m 3 controlled environmental facility (CEF) containing the 23 VOC mixture, both H 2O 2* and submicron particles were formed. The 2-h average concentration of H 2O 2* was 1.89±0.30 ppb, and the average total particle number concentration was 46,000±12,000 particles cm -3. A small increase of UFP (0.02-0.1 μm) occurred 5 min after the O 3 addition (17 min after the VOC addition) and a sharp increase of UFP occurred 13 min after the O 3 addition, suggesting homogeneous nucleation. The delayed onset of this event might reflect the time required to achieve saturated concentrations of the condensable organics. When the 2 terpenes were removed from the O 3/23 VOCs mixture, no H 2O 2* or particles were formed, indicating that the reactions of O 3 with the two terpenes were the key processes contributing to the formation of H 2O 2* and submicron particles in the O 3/23 VOCs system. The present study confirmed the findings of a previous study carried out in a real-world office and generated new findings regarding co-formation of UFP. Through a comparative analysis of H 2O 2* yields under different reaction conditions, this study demonstrates that VOCs co-present with the terpenes and O 3 may play a role in producing H 2O 2*.

  14. Molecular-dynamics simulation of the effect of ions on a liquid-liquid interface for a partially miscible mixture

    NASA Astrophysics Data System (ADS)

    Wardle, Kent E.; Carlson, Eric; Henderson, Douglas; Rowley, Richard L.

    2004-04-01

    Molecular-dynamics simulations were performed to model the effect of added salt ions on the liquid-liquid interface in a partially miscible system. Simulations of the interface between saturated phases of a model 1-hexanol+water system show a bilayer structure of 1-hexanol molecules at the interface with -OH heads of the first layer directed into the water phase and the opposite orientation for the second layer. The alignment of the polar -OH groups at the interface stabilizes a charge separation of sodium and chloride ions when salt is introduced into the aqueous phase, producing an electrical double layer. Chloride ions aggregate nearer the interface and sodium ions move toward the bulk water phase, consistent with the explanation that the -OH alignment presents a region of partial positive charges to which the hydrated chloride atoms are attracted. Ions near the interface were found to be less solvated than those in the bulk phase. An electric field was also applied to drive ions through the interface. Ions crossing the interface tended to shed water molecules as they entered the hexanol bilayer, leaving a trail of water molecules. Stabilization and facilitated transport of the ion by interactions with the second layer of hexanol molecules appeared to be an important step in the mechanism of sodium ion transport.

  15. 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...

  16. Large outdoor chamber experiments and computer simulations: (I) Secondary organic aerosol formation from the oxidation of a mixture of d-limonene and α-pinene

    NASA Astrophysics Data System (ADS)

    Li, Qianfeng; Hu, Di; Leungsakul, Sirakarn; Kamens, Richard M.

    This work merges kinetic models for α-pinene and d-limonene which were individually developed to predict secondary organic aerosol (SOA) formation from these compounds. Three major changes in the d-limonene and α-pinene combined mechanism were made. First, radical-radical reactions were integrated so that radicals formed from both individual mechanisms all reacted with each other. Second, all SOA model species from both compounds were used to calculate semi-volatile partitioning for new semi-volatiles formed in the gas phase. Third particle phase reactions for particle phase α-pinene and d-limonene aldehydes, carboxylic acids, etc. were integrated. Experiments with mixtures of α-pinene and d-limonene, nitric oxide (NO), nitrogen dioxide (NO 2), and diurnal natural sunlight were carried out in a dual 270 m 3 outdoor Teflon film chamber located in Pittsboro, NC. The model closely simulated the behavior and timing for α-pinene, d-limonene, NO, NO 2, O 3 and SOA. Model sensitivities were tested with respect to effects of d-limonene/α-pinene ratios, initial hydrocarbon to NO x (HC 0/NO x) ratios, temperature, and light intensity. The results showed that SOA yield ( YSOA) was very sensitive to initial d-limonene/α-pinene ratio and temperature. The model was also used to simulate remote atmospheric SOA conditions that hypothetically could result from diurnal emissions of α-pinene, d-limonene and NO x. We observed that the volatility of the simulated SOA material on the aging aerosol decreased with time, and this was consistent with chamber observations. Of additional importance was that our simulation did not show a loss of SOA during the daytime and this was consistent with observed measurements.

  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. 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.

  19. 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.

  20. 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.

  1. 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

  2. Using a combined power law and log-normal distribution model to simulate particle formation and growth in a mobile aerosol chamber

    NASA Astrophysics Data System (ADS)

    Olin, Miska; Anttila, Tatu; Dal Maso, Miikka

    2016-06-01

    We present the combined power law and log-normal distribution (PL+LN) model, a computationally efficient model to be used in simulations where the particle size distribution cannot be accurately represented by log-normal distributions, such as in simulations involving the initial steps of aerosol formation, where new particle formation and growth occur simultaneously, or in the case of inverse modeling. The model was evaluated against highly accurate sectional models using input parameter values that reflect conditions typical to particle formation occurring in the atmosphere and in vehicle exhaust. The model was tested in the simulation of a particle formation event performed in a mobile aerosol chamber at Mäkelänkatu street canyon measurement site in Helsinki, Finland. The number, surface area, and mass concentrations in the chamber simulation were conserved with the relative errors lower than 2 % using the PL+LN model, whereas a moment-based log-normal model and sectional models with the same computing time as with the PL+LN model caused relative errors up to 17 and 79 %, respectively.

  3. Combustion of Gaseous Mixtures

    NASA Technical Reports Server (NTRS)

    Duchene, R

    1932-01-01

    This report not only presents matters of practical importance in the classification of engine fuels, for which other means have proved inadequate, but also makes a few suggestions. It confirms the results of Withrow and Boyd which localize the explosive wave in the last portions of the mixture burned. This being the case, it may be assumed that the greater the normal combustion, the less the energy developed in the explosive form. In order to combat the detonation, it is therefore necessary to try to render the normal combustion swift and complete, as produced in carbureted mixtures containing benzene (benzol), in which the flame propagation, beginning at the spark, yields a progressive and pronounced darkening on the photographic film.

  4. 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...

  5. 14 CFR 23.1147 - 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. 23.1147 Section 23.1147... STANDARDS: NORMAL, UTILITY, ACROBATIC, AND COMMUTER CATEGORY AIRPLANES Powerplant Powerplant Controls and Accessories § 23.1147 Mixture controls. (a) If there are mixture controls, each engine must have a...

  6. 14 CFR 23.1147 - 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. 23.1147 Section 23.1147... STANDARDS: NORMAL, UTILITY, ACROBATIC, AND COMMUTER CATEGORY AIRPLANES Powerplant Powerplant Controls and Accessories § 23.1147 Mixture controls. (a) If there are mixture controls, each engine must have a...

  7. 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.

  8. Normal faults, normal friction?

    NASA Astrophysics Data System (ADS)

    Collettini, Cristiano; Sibson, Richard H.

    2001-10-01

    Debate continues as to whether normal faults may be seismically active at very low dips (δ < 30°) in the upper continental crust. An updated compilation of dip estimates (n = 25) has been prepared from focal mechanisms of shallow, intracontinental, normal-slip earthquakes (M > 5.5; slip vector raking 90° ± 30° in the fault plane) where the rupture plane is unambiguously discriminated. The dip distribution for these moderate-to-large normal fault ruptures extends from 65° > δ > 30°, corresponding to a range, 25° < θr < 60°, for the reactivation angle between the fault and inferred vertical σ1. In a comparable data set previously obtained for reverse fault ruptures (n = 33), the active dip distribution is 10° < δ = θr < 60°. For vertical and horizontal σ1 trajectories within extensional and compressional tectonic regimes, respectively, dip-slip reactivation is thus restricted to faults oriented at θr ≤ 60° to inferred σ1. Apparent lockup at θr ≈ 60° in each dip distribution and a dominant 30° ± 5° peak in the reverse fault dip distribution, are both consistent with a friction coefficient μs ≈ 0.6, toward the bottom of Byerlee's experimental range, though localized fluid overpressuring may be needed for reactivation of less favorably oriented faults.

  9. 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...

  10. 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

  11. 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

  12. Numerical simulation of supercontinuum generation in liquid-filled photonic crystal fibers with a normal flat dispersion profile

    NASA Astrophysics Data System (ADS)

    Tian, Liang; Wei, Li; Guoying, Feng

    2015-01-01

    A photonic crystal fiber (PCF) filled with commercial index-matching liquids is designed to control the dispersion properties of PCF. Numerical simulation of supercontinuum (SC) generation in these liquid-filled PCFs is then conducted at a temperature of 25 °C. The definition of spectral flatness measure (SFM) is introduced to quantitatively describe the SC flatness. Numerical simulations are performed to study the propagation of femtosecond pulse in the liquid-filled PCFs. Results show that using the index-matching liquids in PCF, the dispersion properties of the PCF can be easily engineered without changing in the geometry. Simulations also show that 50 fs pulses with a center wavelength of 1060 nm generate relatively flat SC spectra in the 25 cm-long PCF with two Oil2-filled rings. With an applied pump power of 24 kW, a flat (SFM=0.9670) spectral bandwidth of 700 nm (900-1400 nm) is achieved. Results further demonstrate that using index-matching liquids to fill the PCF inner ring can exactly control its dispersion properties and generate a flat SC spectrum in the specified wavelength region.

  13. Enhancement or Suppression of ACE Inhibitory Activity by a Mixture of Tea and Foods for Specified Health Uses (FOSHU) That Are Marketed as “Support for Normal Blood Pressure”

    PubMed Central

    Murakami, Isao; Hosono, Hiroyuki; Suzuki, Shigeto; Kurihara, Junichi; Itagaki, Fumio; Watanabe, Machiko

    2011-01-01

    The ACE inhibitory activities of mixtures of FOSHUs (Healthya, Goma-Mugicha, Lapis Support and Ameal) were examined in order to identify any antihypertensive interactions. Among combinations of Healthya with other samples that contain active peptides, only that with Ameal was found to have no inhibitory activity. Enhanced activity was observed in 2 other mixtures. The activity of a mixture of tea polyphenols and the whey component extracted from an Ameal solution was significantly decreased, thus demonstrating that whey protein lowered the ACE inhibitory activity of Healthya. Although oral administration of tea polyphenols alone significantly decreased SBP in SHR at 2 and 4 hr, combined administration with Ameal failed to decrease SBP at the same time points. In conclusion, the simultaneous intake of tea and FOSHUs that contain active peptides might affect daily self-antihypertensive management via enhancement or suppression of ACE inhibitory activity. PMID:22389857

  14. 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

  15. 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.

  16. A ‘frozen electric-field’ approach to simulate repetitively pulsed nanosecond plasma discharges and ignition of hydrogen-air mixtures

    NASA Astrophysics Data System (ADS)

    Nagaraja, Sharath; Yang, Vigor

    2014-09-01

    High-fidelity modelling of nanosecond repetitively pulsed discharges (NRPDs) is burdened by the multiple time and length scales and large chemistry mechanisms involved, which prohibit detailed analyses and parametric studies. In the present work, we propose a ‘frozen electric-field’ modelling approach to expedite the NRPD simulations without adverse effects on the solution accuracy. First, a burst of nanosecond voltage pulses is simulated self-consistently until the discharge reaches a stationary state. The calculated spatial distributions and temporal evolution of the electric field, electron density and electron energy during the last pulse are then stored in a library and the electrical characteristics of subsequent pulses are frozen at these values. This strategy allows the timestep for numerical integration to be increased by four orders of magnitude (from 10-13 to 10-9 s), thereby significantly improving the computational efficiency of the process. Reduced calculations of a burst of 50 discharge pulses show good agreement with the predictions from a complete plasma model (electrical characteristics calculated during each pulse). The error in species densities is less than 20% at the centre of the discharge volume and about 30% near the boundaries. The deviations in temperature, however, are much lower, at 5% in the entire domain. The model predictions are in excellent agreement with measured ignition delay times and temperatures in H2-air mixtures subject to dielectric barrier NRPD over a pressure range of 54-144 Torr with equivalence ratios of 0.7-1.2. The OH density increases with pressure and triggers low-temperature fuel oxidation, which leads to rapid temperature rise and ignition. The ignition delay decreases by a factor of 2, with an increase in pressure from 54 to 144 Torr. In contrast, an increase in the H2-air equivalence ratio from 0.7 to 1.2 marginally decreases the ignition delay by about 20%. This behaviour is attributed to the insensitivity

  17. Numerical Simulation of the Dissolution Process of GaSb into InSb Melt under Normal and Microgravity Conditions

    NASA Astrophysics Data System (ADS)

    Takagi, Youhei; Suzuki, Natsuki; Okano, Yasunori; Tanaka, Akira; Hayakawa, Yasuhiro; Dost, Sadik

    Temperature Gradient Growth experiments of InxGa1-xSb will be performed on the International Space Station (ISS) in 2012. In the GaSb/InSb/GaSb-sandwich system used, before growth, the dissolution process of GaSb into InSb takes place during the formation of the growth solution (melt). Solutal mass transport occurring during dissolution plays a significant role. In crystal growth on Earth, the large difference between the densities of InSb and GaSb leads to gravitational segregation in the melt and axial non-uniformity in crystal composition. In addition, the large separation between the liquidus and solidus curves in the phase diagram of this system further contributes to compositional non-uniformity. In order to have a better understanding for the effect of gravity on solutal transport during in this system, the dissolution process was numerically simulated under both Earth’s gravity and a microgravity level on the ISS. Numerical simulations showed that under Earth’s gravity, dissolution of the GaSb seed was enhanced due to the contribution of solutal natural convection. However, under microgravity diffusion mass transport was dominant in the melt, and the contribution of natural convection was not significant.

  18. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene

  19. Mixture design and multivariate analysis in mixture research.

    PubMed Central

    Eide, I; Johnsen, H G

    1998-01-01

    Mixture design has been used to identify possible interactions between mutagens in a mixture. In this paper the use of mixture design in multidimensional isobolographic studies is introduced. Mutagenicity of individual nitro-polycyclic aromatic hydrocarbons (PAH) was evaluated is an organic extract of diesel exhaust particles (DEPs). The particles were extracted with dichloromethane (DCM). After replacing DCM with dimethyl sulfoxide, the extract was spiked with three individual nitro-PAH: 1-nitropyrene, 2-nitrofluorene, and 1,8-dinitropyrene. The nitro-PAH were added separately and in various combinations to the extract to determine the effects of each variable and to identify possible interactions between the individual nitro-PAH and between the nitro-PAH and the extract. The composition of the mixtures was determined by mixture design (linear axial normal) with four variables (the DEP extract and the three nitro-PAH, giving 8 different mixtures plus a triplicate centerpoint, i.e., a total of 11. The design supports a model with linear and interaction (product) terms. Two different approaches were used: traditional mixture design within a well-defined range on the linear part of the dose-response curves and an isobolographic mixture design with equipotent doses of each variable. The mixtures were tested for mutagenicity in the Ames assay using the TA98 strain of Salmonella typhimurium. The data were analyzed with projections to latent structures (PLS). The three individual nitro-PAH and the DEP extract acted additively in the Ames test. The use of mixture design either within a well-defined range of the linear part on the dose-response curve or with equipotent doses saves experiments and reduces the possibility of false interaction terms in situations with dose additivity or response additivity. Images Figure 1 Figure 2 PMID:9860895

  20. Mixture design and multivariate analysis in mixture research.

    PubMed

    Eide, I; Johnsen, H G

    1998-12-01

    Mixture design has been used to identify possible interactions between mutagens in a mixture. In this paper the use of mixture design in multidimensional isobolographic studies is introduced. Mutagenicity of individual nitro-polycyclic aromatic hydrocarbons (PAH) was evaluated is an organic extract of diesel exhaust particles (DEPs). The particles were extracted with dichloromethane (DCM). After replacing DCM with dimethyl sulfoxide, the extract was spiked with three individual nitro-PAH: 1-nitropyrene, 2-nitrofluorene, and 1,8-dinitropyrene. The nitro-PAH were added separately and in various combinations to the extract to determine the effects of each variable and to identify possible interactions between the individual nitro-PAH and between the nitro-PAH and the extract. The composition of the mixtures was determined by mixture design (linear axial normal) with four variables (the DEP extract and the three nitro-PAH, giving 8 different mixtures plus a triplicate centerpoint, i.e., a total of 11. The design supports a model with linear and interaction (product) terms. Two different approaches were used: traditional mixture design within a well-defined range on the linear part of the dose-response curves and an isobolographic mixture design with equipotent doses of each variable. The mixtures were tested for mutagenicity in the Ames assay using the TA98 strain of Salmonella typhimurium. The data were analyzed with projections to latent structures (PLS). The three individual nitro-PAH and the DEP extract acted additively in the Ames test. The use of mixture design either within a well-defined range of the linear part on the dose-response curve or with equipotent doses saves experiments and reduces the possibility of false interaction terms in situations with dose additivity or response additivity. PMID:9860895

  1. Altering length and velocity feedback during a neuro-musculoskeletal simulation of normal gait contributes to hemiparetic gait characteristics

    PubMed Central

    2014-01-01

    Background Spasticity is an important complication after stroke, especially in the anti-gravity muscles, i.e. lower limb extensors. However the contribution of hyperexcitable muscle spindle reflex loops to gait impairments after stroke is often disputed. In this study a neuro-musculoskeletal model was developed to investigate the contribution of an increased length and velocity feedback and altered reflex modulation patterns to hemiparetic gait deficits. Methods A musculoskeletal model was extended with a muscle spindle model providing real-time length and velocity feedback of gastrocnemius, soleus, vasti and rectus femoris during a forward dynamic simulation (neural control model). By using a healthy subject’s base muscle excitations, in combination with increased feedback gains and altered reflex modulation patterns, the effect on kinematics was simulated. A foot-ground contact model was added to account for the interaction effect between the changed kinematics and the ground. The qualitative effect i.e. the directional effect and the specific gait phases where the effect is present, on the joint kinematics was then compared with hemiparetic gait deviations reported in the literature. Results Our results show that increased feedback in combination with altered reflex modulation patterns of soleus, vasti and rectus femoris muscle can contribute to excessive ankle plantarflexion/inadequate dorsiflexion, knee hyperextension/inadequate flexion and increased hip extension/inadequate flexion during dedicated gait cycle phases. Increased feedback of gastrocnemius can also contribute to excessive plantarflexion/inadequate dorsiflexion, however in combination with excessive knee and hip flexion. Increased length/velocity feedback can therefore contribute to two types of gait deviations, which are both in accordance with previously reported gait deviations in hemiparetic patients. Furthermore altered modulation patterns, in particular the reduced suppression of the

  2. 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.

  3. 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...

  4. 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…

  5. Polyacrylamide gel substrates that simulate the mechanical stiffness of normal and malignant neuronal tissues increase protoporphyin IX synthesis in glioma cells

    NASA Astrophysics Data System (ADS)

    Niu, Carolyn J.; Fisher, Carl; Scheffler, Kira; Wan, Rachel; Maleki, Hoda; Liu, Haijiao; Sun, Yu; Simmons, Craig A.; Birngruber, Reginald; Lilge, Lothar

    2015-09-01

    Protoporphyrin IX (PPIX) produced following the administration of exogenous 5d-aminolevulinic acid is clinically approved for photodynamic therapy and fluorescence-guided resection in various jurisdictions around the world. For both applications, quantification of PPIX forms the basis for accurate therapeutic dose calculation and identification of malignant tissues for resection. While it is well established that the PPIX synthesis and accumulation rates are subject to the cell's biochemical microenvironment, the effect of the physical microenvironment, such as matrix stiffness, has received little attention to date. Here we studied the proliferation rate and PPIX synthesis and accumulation in two glioma cell lines U373 and U118 cultured under five different substrate conditions, including the conventional tissue culture plastic and polyacrylamide gels that simulated tissue stiffness of normal brain (1 kPa) and glioblastoma tumors (12 kPa). We found that the proliferation rate increased with substrate stiffness for both cell lines, but not in a linear fashion. PPIX concentration was significantly higher in cells cultured on tissue-simulating gels than on the much stiffer tissue culture plastic for both cell lines. These findings, albeit preliminary, suggest that the physical microenvironment might be an important determinant of tumor aggressiveness and PPIX synthesis in glioma cells.

  6. 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.

  7. BIOASSAY OF COMPLEX MIXTURES OF INDOOR AIR POLLUTANTS

    EPA Science Inventory

    Indoor air pollution is a complex mixture of chemicals originating from outdoor air and indoor sources. oxicology studies of these mixtures are limited by difficulties in obtaining indoor air samples or appropriately simulated exposures. he concentration of pollutants from indoor...

  8. Estimating Mixture of Gaussian Processes by Kernel Smoothing.

    PubMed

    Huang, Mian; Li, Runze; Wang, Hansheng; Yao, Weixin

    2014-01-01

    When the functional data are not homogeneous, e.g., there exist multiple classes of functional curves in the dataset, traditional estimation methods may fail. In this paper, we propose a new estimation procedure for the Mixture of Gaussian Processes, to incorporate both functional and inhomogeneous properties of the data. Our method can be viewed as a natural extension of high-dimensional normal mixtures. However, the key difference is that smoothed structures are imposed for both the mean and covariance functions. The model is shown to be identifiable, and can be estimated efficiently by a combination of the ideas from EM algorithm, kernel regression, and functional principal component analysis. Our methodology is empirically justified by Monte Carlo simulations and illustrated by an analysis of a supermarket dataset. PMID:24976675

  9. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    SciTech Connect

    Comandi, G.L.; Chiofalo, M.L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A.M.

    2006-03-15

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration {eta} between two test bodies-of different compositions, falling in the gravitational field of a source mass--if the measurement is made to the level of {eta}{approx_equal}10{sup -13} or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the 'Galileo Galilei on the ground' (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation-in particular, its normal modes (Part I) and rejection of common mode effects (Part II)-can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus.

  10. Dynamical response of the Galileo Galilei on the ground rotor to test the equivalence principle: Theory, simulation, and experiment. I. The normal modes

    NASA Astrophysics Data System (ADS)

    Comandi, G. L.; Chiofalo, M. L.; Toncelli, R.; Bramanti, D.; Polacco, E.; Nobili, A. M.

    2006-03-01

    Recent theoretical work suggests that violation of the equivalence principle might be revealed in a measurement of the fractional differential acceleration η between two test bodies—of different compositions, falling in the gravitational field of a source mass—if the measurement is made to the level of η ≃10-13 or better. This being within the reach of ground based experiments gives them a new impetus. However, while slowly rotating torsion balances in ground laboratories are close to reaching this level, only an experiment performed in a low orbit around the Earth is likely to provide a much better accuracy. We report on the progress made with the "Galileo Galilei on the ground" (GGG) experiment, which aims to compete with torsion balances using an instrument design also capable of being converted into a much higher sensitivity space test. In the present and following articles (Part I and Part II), we demonstrate that the dynamical response of the GGG differential accelerometer set into supercritical rotation—in particular, its normal modes (Part I) and rejection of common mode effects (Part II)—can be predicted by means of a simple but effective model that embodies all the relevant physics. Analytical solutions are obtained under special limits, which provide the theoretical understanding. A simulation environment is set up, obtaining a quantitative agreement with the available experimental data on the frequencies of the normal modes and on the whirling behavior. This is a needed and reliable tool for controlling and separating perturbative effects from the expected signal, as well as for planning the optimization of the apparatus.

  11. Segregation of a binary mixture of granular particles

    NASA Astrophysics Data System (ADS)

    Yoon, Kook-Young

    Kinetic theory for a binary mixture of slightly inelastic particles, based on Maxwellian velocity distribution with corrections due to high density, is used to predict segregation of a binary mixture with species differing in sizes and material densities. The relative mean species velocities indicates segregation for a mixture uniformly agitated under gravity. Molecular dynamics simulations of elastic hard spheres and physical experiments with inelastic spheres in a cylindrical container vibrated at high normalized acceleration support this prediction. An analysis for a non-uniformly agitated mixture under gravity provides a general criterion for segregation. We establish the validity of equipartition assumption in this problem. Then, we introduce kinetic theory for mono-disperse disks with a friction model differentiating sticking and sliding collisions and derive a simple way of incorporating friction into theory with effective normal restitution coefficient. We linearize Revised Enskog Theory for a binary mixture of disks with small differences in sizes and masses. By solving a boundary value problem of the mixture sheared between two bumpy circular cells, we provide experimenters a concrete way of testing the theory. We then compare dense Maxwellian theory, from the first problem, with Revised Enskog Theory to see differences and their consequences on the prediction of segregation. In the absence of temperature gradient, with gravity present, they yield similar predictions. However, in the presence of temperature gradient, with gravity absent, they only agree at high volume fractions. Then, we describe a steady fully-developed flow on a bumpy incline, with a kinetic theory for mono-disperse spheres. We test the theory by attempting to reproduce three features of inclined flows from physical experiments and numerical simulations. On failing this, we describe modifications that may salvage the core of the theory with a few assumptions. A chain theory is

  12. Used Nuclear Fuel Loading and Structural Performance Under Normal Conditions of Transport - Modeling, Simulation and Experimental Integration RD&D Plan

    SciTech Connect

    Adkins, Harold E.

    2013-04-01

    Under current U.S. Nuclear Regulatory Commission regulation, it is not sufficient for used nuclear fuel (UNF) to simply maintain its integrity during the storage period, it must maintain its integrity in such a way that it can withstand the physical forces of handling and transportation associated with restaging the fuel and moving it to treatment or recycling facilities, or a geologic repository. Hence it is necessary to understand the performance characteristics of aged UNF cladding and ancillary components under loadings stemming from transport initiatives. Researchers would like to demonstrate that enough information, including experimental support and modeling and simulation capabilities, exists to establish a preliminary determination of UNF structural performance under normal conditions of transport (NCT). This research, development and demonstration (RD&D) plan describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components. This methodology will be used to provide a preliminary assessment of the performance characteristics of UNF cladding and ancillary components under rail-related NCT loading. The methodology couples modeling and simulation and experimental efforts currently under way within the Used Fuel Disposition Campaign (UFDC). The methodology will involve limited uncertainty quantification in the form of sensitivity evaluations focused around available fuel and ancillary fuel structure properties exclusively. The work includes collecting information via literature review, soliciting input/guidance from subject matter experts, performing computational analyses, planning experimental measurement and possible execution (depending on timing), and preparing a variety of supporting documents that will feed into and provide the basis for future initiatives. The methodology demonstration will focus on structural performance evaluation of

  13. Reflectance spectroscopy and GEX simulation of palagonite and iron-rich montmorillonite clay mixtures: Implications for the surface composition of Mars

    NASA Technical Reports Server (NTRS)

    Orenberg, J. B.; Handy, J.; Quinn, R.

    1992-01-01

    Because of the power of remote sensing reflectance spectroscopy in determining mineralogy, it has been used as the major method of identifying a possible mineral analogue of the martian surface. A summary of proposed martian surface compositions from reflectance spectroscopy before 1979 was presented by Singer et al. Since that time, iron-rich montmorillonite clay, nanocrystalline or nanophase hematite, and palagonite have been suggested as Mars soil analogue materials. Palagonite in petrological terms is best described as an amorphous, hydrated, ferric iron, silica gel. Montmorillonite is a member of the smectite clay group, and its structure is characterized by an octahedral sheet in coordination with two tetrahedral sheets in which oxygen atoms are shared. The crystal unity of montmorillonite is well defined in contrast to palagonite where it is considered amorphous or poorly crystalline at best. Because of the absence of the diagnostic strong 2.2-micron reflectance band characteristic of clays in the near-infrared (NIR) spectrum of Mars and palagonite and based upon a consideration of wide wavelength coverage (0.3-50 microns), Roush et al. concluded that palagonite is a more likely Mars surface analogue. In spite of the spectral agreement of palagonite and the Mars reflectance spectrum in the 2.2-micron region, palagonite shows poor correspondence with the results of the Viking LR experiment. In contrast, iron-rich montmorillonite clays show relatively good agreement with the results of the Viking LR experiment. This spectral study was undertaken to evaluate the spectral properties of mixtures of palagonite and Mars analogue iron-rich montmorillonite clay (16-18 wt. percent Fe as Fe2O3) as a Mars surface mineralogical model. Mixtures of minerals as Mars surface analogue materials have been studied before, but the mixtures were restricted to crystalline clays and iron oxides.

  14. How does pea architecture influence light sharing in virtual wheat–pea mixtures? A simulation study based on pea genotypes with contrasting architectures

    PubMed Central

    Barillot, Romain; Combes, Didier; Chevalier, Valérie; Fournier, Christian; Escobar-Gutiérrez, Abraham J.

    2012-01-01

    Background and aims Light interception is a key factor driving the functioning of wheat–pea intercrops. The sharing of light is related to the canopy structure, which results from the architectural parameters of the mixed species. In the present study, we characterized six contrasting pea genotypes and identified architectural parameters whose range of variability leads to various levels of light sharing within virtual wheat–pea mixtures. Methodology Virtual plants were derived from magnetic digitizations performed during the growing cycle in a greenhouse experiment. Plant mock-ups were used as inputs of a radiative transfer model in order to estimate light interception in virtual wheat–pea mixtures. The turbid medium approach, extended to well-mixed canopies, was used as a framework for assessing the effects of leaf area index (LAI) and mean leaf inclination on light sharing. Principal results Three groups of pea genotypes were distinguished: (i) early and leafy cultivars, (ii) late semi-leafless cultivars and (iii) low-development semi-leafless cultivars. Within open canopies, light sharing was well described by the turbid medium approach and was therefore determined by the architectural parameters that composed LAI and foliage inclination. When canopy closure started, the turbid medium approach was unable to properly infer light partitioning because of the vertical structure of the canopy. This was related to the architectural parameters that determine the height of pea genotypes. Light capture was therefore affected by the development of leaflets, number of branches and phytomers, as well as internode length. Conclusions This study provides information on pea architecture and identifies parameters whose variability can be used to drive light sharing within wheat–pea mixtures. These results could be used to build up the architecture of pea ideotypes adapted to multi-specific stands towards light competition. PMID:23240074

  15. Converging Stereotactic Radiotherapy Using Kilovoltage X-Rays: Experimental Irradiation of Normal Rabbit Lung and Dose-Volume Analysis With Monte Carlo Simulation

    SciTech Connect

    Kawase, Takatsugu; Kunieda, Etsuo Deloar, Hossain M.; Tsunoo, Takanori; Seki, Satoshi; Oku, Yohei; Saitoh, Hidetoshi; Saito, Kimiaki; Ogawa, Eileen N.; Ishizaka, Akitoshi; Kameyama, Kaori; Kubo, Atsushi

    2009-10-01

    Purpose: To validate the feasibility of developing a radiotherapy unit with kilovoltage X-rays through actual irradiation of live rabbit lungs, and to explore the practical issues anticipated in future clinical application to humans through Monte Carlo dose simulation. Methods and Materials: A converging stereotactic irradiation unit was developed, consisting of a modified diagnostic computed tomography (CT) scanner. A tiny cylindrical volume in 13 normal rabbit lungs was individually irradiated with single fractional absorbed doses of 15, 30, 45, and 60 Gy. Observational CT scanning of the whole lung was performed every 2 weeks for 30 weeks after irradiation. After 30 weeks, histopathologic specimens of the lungs were examined. Dose distribution was simulated using the Monte Carlo method, and dose-volume histograms were calculated according to the data. A trial estimation of the effect of respiratory movement on dose distribution was made. Results: A localized hypodense change and subsequent reticular opacity around the planning target volume (PTV) were observed in CT images of rabbit lungs. Dose-volume histograms of the PTVs and organs at risk showed a focused dose distribution to the target and sufficient dose lowering in the organs at risk. Our estimate of the dose distribution, taking respiratory movement into account, revealed dose reduction in the PTV. Conclusions: A converging stereotactic irradiation unit using kilovoltage X-rays was able to generate a focused radiobiologic reaction in rabbit lungs. Dose-volume histogram analysis and estimated sagittal dose distribution, considering respiratory movement, clarified the characteristics of the irradiation received from this type of unit.

  16. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations

    SciTech Connect

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-07

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  17. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations

    NASA Astrophysics Data System (ADS)

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-01

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  18. Mixture distributions in human genetics research.

    PubMed

    Schork, N J; Allison, D B; Thiel, B

    1996-06-01

    The use of mixture distributions in genetics research dates back to at least the late 1800s when Karl Pearson applied them in an analysis of crab morphometry. Pearson's use of normal mixture distributions to model the mixing of different species of crab (or 'families' of crab as he referred to them) within a defined geographic area motivated further use of mixture distributions in genetics research settings, and ultimately led to their development and recognition as intuitive modelling devices for the effects of underlying genes on quantitative phenotypic (i.e. trait) expression. In addition, mixture distributions are now used routinely to model or accommodate the genetic heterogeneity thought to underlie many human diseases. Specific applications of mixture distribution models in contemporary human genetics research are, in fact, too numerous to count. Despite this long, consistent and arguably illustrious history of use, little mention of mixture distributions in genetics research is made in many recent reviews on mixture models. This review attempts to rectify this by providing insight into the role that mixture distributions play in contemporary human genetics research. Tables providing examples from the literature that describe applications of mixture models in human genetics research are offered as a way of acquainting the interested reader with relevant studies. In addition, some of the more problematic aspects of the use of mixture models in genetics research are outlined and addressed. PMID:8817796

  19. Production of Normal Mammalian Organ Culture Using a Medium Containing Mem-Alpha, Leibovitz L 15, Glucose Galactose Fructose

    NASA Technical Reports Server (NTRS)

    Goodwin, Thomas J. (Inventor); Wolf, David A. (Inventor); Spaulding, Glenn F. (Inventor); Prewett, Tacey L. (Inventor)

    1999-01-01

    Normal mammalian tissue and the culturing process has been developed for the three groups of organ, structural and blood tissue. The cells are grown in vitro under micro- gravity culture conditions and form three dimensional cells aggregates with normal cell function. The microgravity culture conditions may be microgravity or simulated microgravity created in a horizontal rotating wall culture vessel. The medium used for culturing the cells, especially a mixture of epithelial and mesenchymal cells contains a mixture of Mem-alpha and Leibovits L15 supplemented with glucose, galactose and fructose.

  20. Bayesian Kernel Mixtures for Counts

    PubMed Central

    Canale, Antonio; Dunson, David B.

    2011-01-01

    Although Bayesian nonparametric mixture models for continuous data are well developed, there is a limited literature on related approaches for count data. A common strategy is to use a mixture of Poissons, which unfortunately is quite restrictive in not accounting for distributions having variance less than the mean. Other approaches include mixing multinomials, which requires finite support, and using a Dirichlet process prior with a Poisson base measure, which does not allow smooth deviations from the Poisson. As a broad class of alternative models, we propose to use nonparametric mixtures of rounded continuous kernels. An efficient Gibbs sampler is developed for posterior computation, and a simulation study is performed to assess performance. Focusing on the rounded Gaussian case, we generalize the modeling framework to account for multivariate count data, joint modeling with continuous and categorical variables, and other complications. The methods are illustrated through applications to a developmental toxicity study and marketing data. This article has supplementary material online. PMID:22523437

  1. Bayesian Kernel Mixtures for Counts.

    PubMed

    Canale, Antonio; Dunson, David B

    2011-12-01

    Although Bayesian nonparametric mixture models for continuous data are well developed, there is a limited literature on related approaches for count data. A common strategy is to use a mixture of Poissons, which unfortunately is quite restrictive in not accounting for distributions having variance less than the mean. Other approaches include mixing multinomials, which requires finite support, and using a Dirichlet process prior with a Poisson base measure, which does not allow smooth deviations from the Poisson. As a broad class of alternative models, we propose to use nonparametric mixtures of rounded continuous kernels. An efficient Gibbs sampler is developed for posterior computation, and a simulation study is performed to assess performance. Focusing on the rounded Gaussian case, we generalize the modeling framework to account for multivariate count data, joint modeling with continuous and categorical variables, and other complications. The methods are illustrated through applications to a developmental toxicity study and marketing data. This article has supplementary material online. PMID:22523437

  2. Two-phase mixture model simulation of the hydro-thermal behavior of an electrical conductive ferrofluid in the presence of magnetic fields

    NASA Astrophysics Data System (ADS)

    Aminfar, H.; Mohammadpourfard, M.; Mohseni, F.

    2012-03-01

    This paper presents a numerical investigation of the hydro-thermal behavior of a ferrofluid (sea water and 4 vol% Fe3O4) in a rectangular vertical duct in the presence of different magnetic fields, using two-phase mixture model and control volume technique. Considering the electrical conductivity of the ferrofluid, in addition to the ferrohydrodynamics principles, the magnetohydrodynamics principles have also been taken into account. Three cases for magnetic field have been considered to study mixed convection of the ferrofluid: non-uniform axial field (negative and positive gradient), uniform transverse field and another case when both fields are applied simultaneously. The results indicate that negative gradient axial field and uniform transverse field act similarly and enhance both the Nusselt number and the friction factor, while positive gradient axial field decreases them. It is also concluded that, under the influence of both fields by increasing the intensity of uniform transverse field the effect of non-uniform axial fields decrease.

  3. Multivariate normality

    NASA Technical Reports Server (NTRS)

    Crutcher, H. L.; Falls, L. W.

    1976-01-01

    Sets of experimentally determined or routinely observed data provide information about the past, present and, hopefully, future sets of similarly produced data. An infinite set of statistical models exists which may be used to describe the data sets. The normal distribution is one model. If it serves at all, it serves well. If a data set, or a transformation of the set, representative of a larger population can be described by the normal distribution, then valid statistical inferences can be drawn. There are several tests which may be applied to a data set to determine whether the univariate normal model adequately describes the set. The chi-square test based on Pearson's work in the late nineteenth and early twentieth centuries is often used. Like all tests, it has some weaknesses which are discussed in elementary texts. Extension of the chi-square test to the multivariate normal model is provided. Tables and graphs permit easier application of the test in the higher dimensions. Several examples, using recorded data, illustrate the procedures. Tests of maximum absolute differences, mean sum of squares of residuals, runs and changes of sign are included in these tests. Dimensions one through five with selected sample sizes 11 to 101 are used to illustrate the statistical tests developed.

  4. An investigation into the use of a mixture model for simulating the electrical properties of soil with varying effective saturation levels for sub-soil imaging using ECT

    NASA Astrophysics Data System (ADS)

    Hayes, R. R.; Newill, P. A.; Podd, F. J. W.; York, T. A.; Grieve, B. D.; Dorn, O.

    2010-11-01

    A new visualisation tool is being developed for seed breeders, providing on-line data for each individual plant in a screening programme. It will be used to indicate how efficiently each plant utilises the water and nutrients available in the surrounding soil. This will facilitate early detection of desirable genetic traits with the aim of increased efficiency in identification and delivery of tomorrow's drought tolerant food crops. Visualisation takes the form of Electrical Capacitance Tomography (ECT), a non-destructive and non-intrusive imaging technique. Measurements are to be obtained for an individual plant thus allowing water and nutrient absorption levels for an individual specimen to be inferred. This paper presents the inverse problem, discusses the inherent challenges and presents the early experimental results. Two mixture models are evaluated for the prediction of electrical capacitance measurement data for varying effective soil saturation levels using a finite element model implemented in COMSOL Multiphysics. These early studies have given the research team an understanding of the technical challenges that must now be addressed to take the current research into the world of agri-science and food supply.

  5. Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface.

    PubMed

    Morón, Víctor; Gamallo, Pablo; Martin-Gondre, Ludovic; Crespos, Cédric; Larregaray, Pascal; Sayós, Ramón

    2011-10-21

    A microkinetic model is developed to study the reactivity of an O/O(2) gas mixture over a β-cristobalite (001) surface. The thermal rate constants for the relevant elementary processes are either inferred from quasiclassical trajectory calculations or using some statistical approaches, resting on a recently developed interpolated multidimensional potential energy surface based on density functional theory. The kinetic model predicts a large molecular coverage at temperatures lower than 1000 K, in contrary to a large atomic coverage at higher temperatures. The computed atomic oxygen recombination coefficient, mainly involving atomic adsorption and Eley-Rideal recombination, is small and increases with temperature in the 700-1700 K range (0.01 < γ(O) < 0.02) in good agreement with experiments. In the same temperature range, the estimated chemical energy accommodation coefficient, the main contribution to which is the atomic adsorption process is almost constant and differs from unity (0.75 < β(O) < 0.80). PMID:21947278

  6. Segregation and mixture profiles in dense, inclined flows of two types of spheres

    NASA Astrophysics Data System (ADS)

    Larcher, Michele; Jenkins, James T.

    2013-11-01

    We study dry flows of two types of spheres down an inclined, rigid, bumpy bed in the absence of sidewalls. The flow is assumed to be steady and uniform in all but the direction normal to the free surface, collisions between particles are dissipative, and the sizes and masses of the particles are not too different. We restrict our analysis to dense flows and use an extension of kinetic theory to predict the concentration of the mixture and the profile of mixture velocity. A kinetic theory for a binary mixture of nearly elastic spheres that do not differ by much in their size or mass is employed to predict profiles of the concentration fraction of one type of sphere. We also determine the ratio of the radii and of the masses of the two species for which there is no segregation. We compare the predictions of the theory to the results of numerical simulations.

  7. Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders

    NASA Astrophysics Data System (ADS)

    Wu, Liang; Malijevský, Alexandr; Jackson, George; Müller, Erich A.; Avendaño, Carlos

    2015-07-01

    We study the structure and fluid-phase behaviour of binary mixtures of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the NPnAT ensemble Monte Carlo (MC) approach in which the normal component of the pressure tensor is fixed in a system confined between two hard walls. The method allows one to estimate the location of the isotropic-nematic phase transition and to observe the asymmetry in the composition between the coexisting phases, with the expected enhancement of the HSC concentration in the nematic phase. This is in stark contrast with the previously reported MC simulations where a conventional isotropic NPT ensemble was used. We further compare the simulation results with the theoretical predictions of two analytic theories that extend the original Parsons-Lee theory using the one-fluid and the many-fluid approximations [Malijevský et al., J. Chem. Phys. 129, 144504 (2008)]. In the one-fluid version of the theory, the properties of the mixture are related to an effective one-component HS system, while in the many-fluid theory, the components of the mixtures are represented as separate effective HS particles. The comparison reveals that both the one- and the many-fluid approaches provide a reasonably accurate quantitative description of the mixture including the predictions of the isotropic-nematic phase boundary and degree of orientational order of the HSC-HS mixture.

  8. Mock-up tests on the combustion of hydrogen air mixture in the vertical tube simulating the CNS channel of the CARR

    NASA Astrophysics Data System (ADS)

    Yu, Qingfeng; Feng, Quanke; Kawai, Takeshi; Xu, Jian

    2007-01-01

    A two-phase thermo-siphon loop for removing nuclear heating and maintaining the stable liquid level in the moderator cell was adopted for the cold neutron source (CNS) of the China advanced research reactor (CARR). The moderator is liquid hydrogen. The two-phase thermo-siphon loop consists of the crescent-shape moderator cell, the moderator transfer tube, and the condenser. The hydrogen is supplied from the buffer tank to the condenser. The main feature of the loop is that the moderator cell is covered by the helium sub-cooling system. The cold helium gas from the helium refrigerator is firstly introduced into the helium sub-cooling system and then flows up through the tube covering the moderator transfer tube into the condenser. The main part of this system is installed in the CNS vertical channel made of aluminum alloy 6061 T6 (Al-6061-T6) of 6 mm in thickness, 270 mm in outer diameter and about 6 m in height. For confirming the safety of the CNS channel, the combustion tests using a tube compatible with the CNS channel were carried out using the hydrogen-air mixture under which air is introduced into the tube at 1 atmosphere, and then hydrogen gas is supplied from the gas cylinder up to the test pressures. And maximum test pressure is 0.14 MPa G. This condition is involved with the maximum design basis accident of the CARR-CNS. The peak pressure due to combustion was 1.09 MPa, and the design pressure of the CNS channel is 3 MPa. The safety of the CNS was thus verified even if the maximum design basis accident occurs. The pressure and stress distributions along the axial direction and the displacement of the tube were also measured.

  9. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes

    NASA Astrophysics Data System (ADS)

    Mick, Jason R.; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J.

    2015-09-01

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.

  10. Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.

    PubMed

    Mick, Jason R; Soroush Barhaghi, Mohammad; Jackman, Brock; Rushaidat, Kamel; Schwiebert, Loren; Potoff, Jeffrey J

    2015-09-21

    Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions. PMID:26395716

  11. Performance-based asphalt mixture design methodology

    NASA Astrophysics Data System (ADS)

    Ali, Al-Hosain Mansour

    Today, several State D.O.T.s are being investigating the use of tire rubber with local conventional materials. Several of the ongoing investigations identified potential benefits from the use of these materials, including improvements in material properties and performance. One of the major problems is being associated with the transferability of asphalt rubber technology without appropriately considering the effects of the variety of conventional materials on mixture behavior and performance. Typically, the design of these mixtures is being adapted to the physical properties of the conventional materials by using the empirical Marshall mixture design and without considering fundamental mixture behavior and performance. Use of design criteria related to the most common modes of failure for asphalt mixtures, such as rutting, fatigue cracking, and low temperature thermal cracking have to be developed and used for identifying the "best mixture," in term of performance, for the specific local materials and loading conditions. The main objective of this study was the development of a mixture design methodology that considers mixture behavior and performance. In order to achieve this objective a laboratory investigation able to evaluate mixture properties that can be related to mixture performance, (in terms of rutting, low temperature cracking, moisture damage and fatigue), and simulating the actual field loading conditions that the material is being exposed to, was conducted. The results proved that the inclusion of rubber into asphalt mixtures improved physical characteristics such as elasticity, flexibility, rebound, aging properties, increased fatigue resistance, and reduced rutting potential. The possibility of coupling the traditional Marshall mix design method with parameters related to mixture behavior and performance was investigated. Also, the SHRP SUPERPAVE mix design methodology was reviewed and considered in this study for the development of an integrated

  12. Normalizing Rejection.

    PubMed

    Conn, Vicki S; Zerwic, Julie; Jefferson, Urmeka; Anderson, Cindy M; Killion, Cheryl M; Smith, Carol E; Cohen, Marlene Z; Fahrenwald, Nancy L; Herrick, Linda; Topp, Robert; Benefield, Lazelle E; Loya, Julio

    2016-02-01

    Getting turned down for grant funding or having a manuscript rejected is an uncomfortable but not unusual occurrence during the course of a nurse researcher's professional life. Rejection can evoke an emotional response akin to the grieving process that can slow or even undermine productivity. Only by "normalizing" rejection, that is, by accepting it as an integral part of the scientific process, can researchers more quickly overcome negative emotions and instead use rejection to refine and advance their scientific programs. This article provides practical advice for coming to emotional terms with rejection and delineates methods for working constructively to address reviewer comments. PMID:26041785

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

    PubMed

    Lo, Kenneth; Gottardo, Raphael

    2012-01-01

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

  14. Uphill diffusion in multicomponent mixtures.

    PubMed

    Krishna, Rajamani

    2015-05-21

    Molecular diffusion is an omnipresent phenomena that is important in a wide variety of contexts in chemical, physical, and biological processes. In the majority of cases, the diffusion process can be adequately described by Fick's law that postulates a linear relationship between the flux of any species and its own concentration gradient. Most commonly, a component diffuses down the concentration gradient. The major objective of this review is to highlight a very wide variety of situations that cause the uphill transport of one constituent in the mixture. Uphill diffusion may occur in multicomponent mixtures in which the diffusion flux of any species is strongly coupled to that of its partner species. Such coupling effects often arise from strong thermodynamic non-idealities. For a quantitative description we need to use chemical potential gradients as driving forces. The transport of ionic species in aqueous solutions is coupled with its partner ions because of the electro-neutrality constraints; such constraints may accelerate or decelerate a specific ion. When uphill diffusion occurs, we observe transient overshoots during equilibration; the equilibration process follows serpentine trajectories in composition space. For mixtures of liquids, alloys, ceramics and glasses the serpentine trajectories could cause entry into meta-stable composition zones; such entry could result in phenomena such as spinodal decomposition, spontaneous emulsification, and the Ouzo effect. For distillation of multicomponent mixtures that form azeotropes, uphill diffusion may allow crossing of distillation boundaries that are normally forbidden. For mixture separations with microporous adsorbents, uphill diffusion can cause supra-equilibrium loadings to be achieved during transient uptake within crystals; this allows the possibility of over-riding adsorption equilibrium for achieving difficult separations. PMID:25761383

  15. Mixture of Skewed α-Stable Distributions

    NASA Astrophysics Data System (ADS)

    Shojaei, S. R. Hosseini; Nassiri, V.; Mohammadian, Gh. R.; Mohammadpour, A.

    2011-03-01

    Expectation maximization (EM) algorithm and the Bayesian techniques are two approaches for statistical inference of mixture models [3, 4]. By noting the advantages of the Bayesian methods, practitioners prefer them. However, implementing Markov chain Monte Carlo algorithms can be very complicated for stable distributions, due to the non-analytic density or distribution function formulas. In this paper, we introduce a new class of mixture of heavy-tailed distributions, called mixture of skewed stable distributions. Skewed stable distributions belongs to the exponential family and they have analytic density representation. It is shown that skewed stable distributions dominate skew stable distribution functions and they can be used to model heavy-tailed data. The class of skewed stable distributions has an analytic representation for its density function and the Bayesian inference can be done similar to the exponential family of distributions. Finally, mixture of skewed stable distributions are compared to the mixture of stable distributions through a simulations study.

  16. Identification of substance in complicated mixture of simulants under the action of THz radiation on the base of SDA (spectral dynamics analysis) method

    NASA Astrophysics Data System (ADS)

    Trofimov, Vyacheslav A.; Varentsova, Svetlana A.; Krotkus, Arunas; Molis, Gediminas

    2010-10-01

    The SDA (Spectral Dynamics Analysis) - method (method of THz spectrum dynamics analysis in THz range of frequencies) is used for the detection and identification of substances with similar THz Fourier spectra (such substances are named usually as the simulants) in the two- or three-component medium. This method allows us to obtain the unique 2D THz signature of the substance - the spectrogram- and to analyze the dynamics of many spectral lines of the THz signal, passed through or reflected from substance, by one set of its integral measurements simultaneously; even measurements are made on short-term intervals (less than 20 ps). For long-term intervals (100 ps and more) the SDA method gives an opportunity to define the relaxation time for excited energy levels of molecules. This information gives new opportunity to identify the substance because the relaxation time is different for molecules of different substances. The restoration of the signal by its integral values is made on the base of SVD - Single Value Decomposition - technique. We consider three examples for PTFE mixed with small content of the L-Tartaric Acid and the Sucrose in pellets. A concentration of these substances is about 5%-10%. Our investigations show that the spectrograms and dynamics of spectral lines of THz pulse passed through the pure PTFE differ from the spectrograms of the compound medium containing PTFE and the L-Tartaric Acid or the Sucrose or both these substances together. So, it is possible to detect the presence of a small amount of the additional substances in the sample even their THz Fourier spectra are practically identical. Therefore, the SDA method can be very effective for the defense and security applications and for quality control in pharmaceutical industry. We also show that in the case of substances-simulants the use of auto- and correlation functions has much worse resolvability in a comparison with the SDA method.

  17. Internal structure of shock waves in disparate mass mixtures

    NASA Technical Reports Server (NTRS)

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

    1992-01-01

    The detailed flow structure of a normal shock wave for a gas mixture is investigated using the direct-simulation Monte Carlo method. A variable diameter hard-sphere (VDHS) model is employed to investigate the effect of different viscosity temperature exponents (VTE) for each species in a gas mixture. Special attention is paid to the irregular behavior in the density profiles which was previously observed in a helium-xenon experiment. It is shown that the VTE can have substantial effects in the prediction of the structure of shock waves. The variable hard-sphere model of Bird shows good agreement, but with some limitations, with the experimental data if a common VTE is chosen properly for each case. The VDHS model shows better agreement with the experimental data without adjusting the VTE. The irregular behavior of the light-gas component in shock waves of disparate mass mixtures is observed not only in the density profile, but also in the parallel temperature profile. The strength of the shock wave, the type of molecular interactions, and the mole fraction of heavy species have substantial effects on the existence and structure of the irregularities.

  18. Mixture Models for Dependent Observations

    NASA Technical Reports Server (NTRS)

    Peters, C.

    1983-01-01

    Parametric mixture models appropriate for data presented in homogeneous blocks of varying sizes from several unidentified source populations are considered. For most applications, the data elements within each block are dependent. Models are proposed for multivariate normal data incorporating two types of dependence, exchangeability of elements within blocks, and a Markov structure for blocks. The consequences of assuming exchangeability, when in fact the Markov structure holds, are explored. Computational problems for each model are considered, and results of a simple test of the exchangeability hypothesis for LANDSAT data are presented.

  19. Normal development.

    PubMed

    Girard, Nadine; Koob, Meriam; Brunel, Herv

    2016-01-01

    Numerous events are involved in brain development, some of which are detected by neuroimaging. Major changes in brain morphology are depicted by brain imaging during the fetal period while changes in brain composition can be demonstrated in both pre- and postnatal periods. Although ultrasonography and computed tomography can show changes in brain morphology, these techniques are insensitive to myelination that is one of the most important events occurring during brain maturation. Magnetic resonance imaging (MRI) is therefore the method of choice to evaluate brain maturation. MRI also gives insight into the microstructure of brain tissue through diffusion-weighted imaging and diffusion tensor imaging. Metabolic changes are also part of brain maturation and are assessed by proton magnetic resonance spectroscopy. Understanding and knowledge of the different steps in brain development are required to be able to detect morphologic and structural changes on neuroimaging. Consequently alterations in normal development can be depicted. PMID:27430460

  20. High-Resolution Numerical Simulation and Analysis of Mach Reflection Structures in Detonation Waves in Low-Pressure H 2 –O 2 –Ar Mixtures: A Summary of Results Obtained with the Adaptive Mesh Refinement Framework AMROC

    DOE PAGESBeta

    Deiterding, Ralf

    2011-01-01

    Numerical simulation can be key to the understanding of the multidimensional nature of transient detonation waves. However, the accurate approximation of realistic detonations is demanding as a wide range of scales needs to be resolved. This paper describes a successful solution strategy that utilizes logically rectangular dynamically adaptive meshes. The hydrodynamic transport scheme and the treatment of the nonequilibrium reaction terms are sketched. A ghost fluid approach is integrated into the method to allow for embedded geometrically complex boundaries. Large-scale parallel simulations of unstable detonation structures of Chapman-Jouguet detonations in low-pressure hydrogen-oxygen-argon mixtures demonstrate the efficiency of the described techniquesmore » in practice. In particular, computations of regular cellular structures in two and three space dimensions and their development under transient conditions, that is, under diffraction and for propagation through bends are presented. Some of the observed patterns are classified by shock polar analysis, and a diagram of the transition boundaries between possible Mach reflection structures is constructed.« less

  1. Latent Partially Ordered Classification Models and Normal Mixtures

    ERIC Educational Resources Information Center

    Tatsuoka, Curtis; Varadi, Ferenc; Jaeger, Judith

    2013-01-01

    Latent partially ordered sets (posets) can be employed in modeling cognitive functioning, such as in the analysis of neuropsychological (NP) and educational test data. Posets are cognitively diagnostic in the sense that classification states in these models are associated with detailed profiles of cognitive functioning. These profiles allow for…

  2. Packed-Bed Reactor Study of NETL Sample 196c for the Removal of Carbon Dioxide from Simulated Flue Gas Mixture

    SciTech Connect

    Hoffman, James S.; Hammache, Sonia; Gray, McMahan L.; Fauth Daniel J.; Pennline, Henry W.

    2012-04-24

    An amine-based solid sorbent process to remove CO2 from flue gas has been investigated. The sorbent consists of polyethylenimine (PEI) immobilized onto silica (SiO2) support. Experiments were conducted in a packed-bed reactor and exit gas composition was monitored using mass spectrometry. The effects of feed gas composition (CO2 and H2O), temperature, and simulated steam regeneration were examined for both the silica support as well as the PEI-based sorbent. The artifact of the empty reactor was also quantified. Sorbent CO2 capacity loading was compared to thermogravimetric (TGA) results to further characterize adsorption isotherms and better define CO2 working capacity. Sorbent stability was monitored by periodically repeating baseline conditions throughout the parametric testing and replacing with fresh sorbent as needed. The concept of the Basic Immobilized Amine Sorbent (BIAS) Process using this sorbent within a system where sorbent continuously flows between the absorber and regenerator was introduced. The basic tenet is to manipulate or control the level of moisture on the sorbent as it travels around the sorbent circulation path between absorption and regeneration stages to minimize its effect on regeneration heat duty.

  3. Continuous recovery of valine in a model mixture of amino acids and salt from Corynebacterium bacteria fermentation using a simulated moving bed chromatography.

    PubMed

    Park, Chanhun; Nam, Hee-Geun; Jo, Se-Hee; Wang, Nien-Hwa Linda; Mun, Sungyong

    2016-02-26

    The economical efficiency of valine production in related industries is largely affected by the performance of a valine separation process, in which valine is to be separated from leucine, alanine, and ammonium sulfate. Such separation is currently handled by a batch-mode hybrid process based on ion-exchange and crystallization schemes. To make a substantial improvement in the economical efficiency of an industrial valine production, such a batch-mode process based on two different separation schemes needs to be converted into a continuous-mode separation process based on a single separation scheme. To address this issue, a simulated moving bed (SMB) technology was applied in this study to the development of a continuous-mode valine-separation chromatographic process with uniformity in adsorbent and liquid phases. It was first found that a Chromalite-PCG600C resin could be eligible for the adsorbent of such process, particularly in an industrial scale. The intrinsic parameters of each component on the Chromalite-PCG600C adsorbent were determined and then utilized in selecting a proper set of configurations for SMB units, columns, and ports, under which the SMB operating parameters were optimized with a genetic algorithm. Finally, the optimized SMB based on the selected configurations was tested experimentally, which confirmed its effectiveness in continuous separation of valine from leucine, alanine, ammonium sulfate with high purity, high yield, high throughput, and high valine product concentration. It is thus expected that the developed SMB process in this study will be able to serve as one of the trustworthy ways of improving the economical efficiency of an industrial valine production process. PMID:26830632

  4. Near azeotropic mixture substitute

    NASA Technical Reports Server (NTRS)

    Jones, Jack A. (Inventor)

    1996-01-01

    The present invention comprises a refrigerant mixture consisting of a first mole fraction of 1,1,1,2-tetrafluoroethane (R134a) and a second mole fraction of a component selected from the group consisting of a mixture of CHClFCF.sub.3 (R124) and CH.sub.3 CClF.sub.2 (R142b); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CHClFCF.sub.3 (R124); a mixture of CHF.sub.2 CH.sub.3 (R152a) and CH.sub.3 CClF.sub.2 (R142b); and a mixture of CHClFCF.sub.3 (R124), CH.sub.3 CClF.sub.2 (R142b) and CHF.sub.2 CH.sub.3 (R152a).

  5. Visual function assessment in simulated real-life situations in patients with age-related macular degeneration compared to normal subjects

    PubMed Central

    Barteselli, G; Gomez, M L; Doede, A L; Chhablani, J; Gutstein, W; Bartsch, D-U; Dustin, L; Azen, S P; Freeman, W R

    2014-01-01

    Purpose To evaluate visual function variations in eyes with age-related macular degeneration (AMD) compared to normal eyes under different light/contrast conditions using a time-dependent visual acuity testing instrument, the Central Vision Analyzer (CVA). Methods Overall, 37 AMD eyes and 35 normal eyes were consecutively tested with the CVA after assessing best-corrected visual acuity (BCVA) using ETDRS charts. The CVA established visual thresholds for three mesopic environments (M1 (high contrast), M2 (medium contrast), and M3 (low contrast)) and three backlight-glare environments (G1 (high contrast, equivalent to ETDRS), G2 (medium contrast), and G3 (low contrast)) under timed conditions. Vision drop across environments was calculated, and repeatability of visual scores was determined. Results BCVA significantly reduced with decreasing contrast in all eyes. M1 scores for BCVA were greater than M2 and M3 (P<0.001); G1 scores were greater than G2 and G3 (P<0.01). BCVA dropped more in AMD eyes than in normal eyes between M1 and M2 (P=0.002) and between M1 and M3 (P=0.003). In AMD eyes, BCVA was better using ETDRS charts compared to G1 (P<0.001). The drop in visual function between ETDRS and G1 was greater in AMD eyes compared to normal eyes (P=0.004). Standard deviations of test–retest ranged from 0.100 to 0.139 logMAR. Conclusion The CVA allowed analysis of the visual complaints that AMD patients experience with different lighting/contrast time-dependent conditions. BCVA changed significantly under different lighting/contrast conditions in all eyes, however, AMD eyes were more affected by contrast reduction than normal eyes. In AMD eyes, timed conditions using the CVA led to worse BCVA compared to non-timed ETDRS charts. PMID:25081294

  6. Quantifying surface normal estimation

    NASA Astrophysics Data System (ADS)

    Reid, Robert B.; Oxley, Mark E.; Eismann, Michael T.; Goda, Matthew E.

    2006-05-01

    An inverse algorithm for surface normal estimation from thermal polarimetric imagery was developed and used to quantify the requirements on a priori information. Building on existing knowledge that calculates the degree of linear polarization (DOLP) and the angle of polarization (AOP) for a given surface normal in a forward model (from an object's characteristics to calculation of the DOLP and AOP), this research quantifies the impact of a priori information with the development of an inverse algorithm to estimate surface normals from thermal polarimetric emissions in long-wave infrared (LWIR). The inverse algorithm assumes a polarized infrared focal plane array capturing LWIR intensity images which are then converted to Stokes vectors. Next, the DOLP and AOP are calculated from the Stokes vectors. Last, the viewing angles, θ v, to the surface normals are estimated assuming perfect material information about the imaged scene. A sensitivity analysis is presented to quantitatively describe the a priori information's impact on the amount of error in the estimation of surface normals, and a bound is determined given perfect information about an object. Simulations explored the impact of surface roughness (σ) and the real component (n) of a dielectric's complex index of refraction across a range of viewing angles (θ v) for a given wavelength of observation.

  7. SEPARATION OF FLUID MIXTURES

    DOEpatents

    Lipscomb, R.; Craig, A.; Labrow, S.; Dunn, J.F.

    1958-10-28

    An apparatus is presented for separating gaseous mixtures by selectively freezing a constituent of the mixture and subsequently separating the frozen gas. The gas mixture is passed through a cylinder fltted with a cooling jacket, causing one gas to freeze on the walls of the cylinder. A set of scraper blades are provided in the interior of the cyllnder, and as the blades oscillate, the frozen gas is scraped to the bottom of the cylinder. Means are provided for the frozen material to pass into a heating chamber where it is vaporized and the product gas collected.

  8. Dielectric behavior of polycarbon/polyester mixtures upon transesterification

    SciTech Connect

    Factor, B.J.; Mopsik, F.I.; Han, C.C.

    1995-12-31

    Dielectric spectroscopy was used to characterize the structural changes which occur upon annealing in polycarbonate/polyester mixtures. The mixtures, which are normally immiscible, become homogeneous due to transesterification when heated to 220{degrees}C. We observe a corresponding increase in both the glass transition temperature and the dispersion magnitude ({eta}{sub 0}-{eta}{sub {infinity}}).

  9. Kinematic separation of mixtures

    SciTech Connect

    Goldshtik, M.; Husain, H.S.; Hussain, F. )

    1992-06-15

    A phenomenon of spontaneous separation of components in an initially uniform fluid mixture is found experimentally. A qualitative explanation of the effect is proposed in terms of nonparallel streamlines in the medium.

  10. Condensate Mixtures and Tunneling

    SciTech Connect

    Timmermans, E.

    1998-09-14

    The experimental study of condensate mixtures is a particularly exciting application of the recently developed atomic-trap Bose-Einstein condensate (BEC) technology: such multiple condensates represent the first laboratory systems of distinguishable boson superfluid mixtures. In addition, as the authors point out in this paper, the possibility of inter-condensate tunneling greatly enhances the richness of the condensate mixture physics. Not only does tunneling give rise to the oscillating particle currents between condensates of different chemical potentials, such as those studied extensively in the condensed matter Josephson junction experiments, it also affects the near-equilibrium dynamics and stability of the condensate mixtures. In particular, the stabilizing influence of tunneling with respect to spatial separation (phase separation) could be of considerable practical importance to the atomic trap systems. Furthermore, the creation of mixtures of atomic and molecular condensates could introduce a novel type of tunneling process, involving the conversion of a pair of atomic condensate bosons into a single molecular condensate boson. The static description of condensate mixtures with such type of pair tunneling suggests the possibility of observing dilute condensates with the liquid-like property of a self-determined density.

  11. A Bayesian mixture of semiparametric mixed-effects joint models for skewed-longitudinal and time-to-event data.

    PubMed

    Chen, Jiaqing; Huang, Yangxin

    2015-09-10

    In longitudinal studies, it is of interest to investigate how repeatedly measured markers in time are associated with a time to an event of interest, and in the mean time, the repeated measurements are often observed with the features of a heterogeneous population, non-normality, and covariate measured with error because of longitudinal nature. Statistical analysis may complicate dramatically when one analyzes longitudinal-survival data with these features together. Recently, a mixture of skewed distributions has received increasing attention in the treatment of heterogeneous data involving asymmetric behaviors across subclasses, but there are relatively few studies accommodating heterogeneity, non-normality, and measurement error in covariate simultaneously arose in longitudinal-survival data setting. Under the umbrella of Bayesian inference, this article explores a finite mixture of semiparametric mixed-effects joint models with skewed distributions for longitudinal measures with an attempt to mediate homogeneous characteristics, adjust departures from normality, and tailor accuracy from measurement error in covariate as well as overcome shortages of confidence in specifying a time-to-event model. The Bayesian mixture of joint modeling offers an appropriate avenue to estimate not only all parameters of mixture joint models but also probabilities of class membership. Simulation studies are conducted to assess the performance of the proposed method, and a real example is analyzed to demonstrate the methodology. The results are reported by comparing potential models with various scenarios. PMID:25924891

  12. Ethane-xenon mixtures under shock conditions

    NASA Astrophysics Data System (ADS)

    Magyar, Rudolph J.; Root, Seth; Cochrane, Kyle; Mattsson, Thomas R.; Flicker, Dawn G.

    2015-04-01

    Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. To validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. The DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.

  13. Mixtures of planetary ices at extreme conditions.

    PubMed

    Lee, Mal-Soon; Scandolo, Sandro

    2011-01-01

    The interiors of Neptune and Uranus are believed to be primarily composed of a fluid mixture of methane and water. The mixture is subjected to pressures up to several hundred gigapascal, causing the ionization of water. Laboratory and simulation studies so far have focused on the properties of the individual components. Here we show, using first-principle molecular dynamic simulations, that the properties of the mixed fluid are qualitatively different with respect to those of its components at the same conditions. We observe a pressure-induced softening of the methane-water intermolecular repulsion that points to an enhancement of mixing under extreme conditions. Ionized water causes the progressive ionization of methane and the mixture becomes electronically conductive at milder conditions than pure water, indicating that the planetary magnetic field of Uranus and Neptune may originate at shallower depths than currently assumed. PMID:21304514

  14. Simulation of temperature profiles at the superfluid to normal-fluid interface in helium-4 for prediction of temperature measurement accuracy

    SciTech Connect

    Hensinger, D.M.; Gianoulakis, S.E.; Duncan, R.V.

    1996-12-31

    The purpose of this work was to model the conditions in a test cell containing normal-fluid and superfluid helium-4 and to predict the accuracy of temperature measurements made on this system in the presence of non-ideal wall materials and probe geometries. A thermal model of helium-4 in the vicinity of its normal-fluid to superfluid transition temperature was used to calculate the temperature profiles within a helium-4 filled experimental test cell. Calculated temperature profiles were used to predict the temperature measurement accuracy which could be expected from a test cell and temperature probe design. The superfluid phase of helium-4 was represented as a highly-conductive, diffusive material to approximate a superconductor of heat. The thermal model included the influences of temperature, heat flux, and hydrostatic pressure on the properties of helium-4. The model was solved for quasi-static temperature profiles using a finite element method and employing a transformed and expanded temperature scale to allow resolution of nK/cm temperature gradients in the presence of a 2 K absolute temperature.

  15. A likelihood reformulation method in non-normal random effects models.

    PubMed

    Liu, Lei; Yu, Zhangsheng

    2008-07-20

    In this paper, we propose a practical computational method to obtain the maximum likelihood estimates (MLE) for mixed models with non-normal random effects. By simply multiplying and dividing a standard normal density, we reformulate the likelihood conditional on the non-normal random effects to that conditional on the normal random effects. Gaussian quadrature technique, conveniently implemented in SAS Proc NLMIXED, can then be used to carry out the estimation process. Our method substantially reduces computational time, while yielding similar estimates to the probability integral transformation method (J. Comput. Graphical Stat. 2006; 15:39-57). Furthermore, our method can be applied to more general situations, e.g. finite mixture random effects or correlated random effects from Clayton copula. Simulations and applications are presented to illustrate our method. PMID:18038445

  16. Phase separations in a copolymer copolymer mixture

    NASA Astrophysics Data System (ADS)

    Zhang, Jin-Jun; Jin, Guojun; Ma, Yuqiang

    2006-01-01

    We propose a three-order-parameter model to study the phase separations in a diblock copolymer-diblock copolymer mixture. The cell dynamical simulations provide rich information about the phase evolution and structural formation, especially the appearance of onion-rings. The parametric dependence and physical reason for the domain growth of onion-rings are discussed.

  17. Shear viscosity for a heated granular binary mixture at low density.

    PubMed

    Montanero, José María; Garzó, Vicente

    2003-02-01

    The shear viscosity for a heated granular binary mixture of smooth hard spheres at low density is analyzed. The mixture is heated by the action of an external driving force (Gaussian thermostat) that exactly compensates for cooling effects associated with the dissipation of collisions. The study is made from the Boltzmann kinetic theory, which is solved by using two complementary approaches. First, a normal solution of the Boltzmann equation via the Chapman-Enskog method is obtained up to first order in the spatial gradients. The mass, heat, and momentum fluxes are determined and the corresponding transport coefficients identified. As in the free cooling case [V. Garzó and J. W. Dufty, Phys. Fluids 14, 1476 (2002)], practical evaluation requires a Sonine polynomial approximation, and here it is mainly illustrated in the case of the shear viscosity. Second, to check the accuracy of the Chapman-Enskog results, the Boltzmann equation is numerically solved by means of the direct simulation Monte Carlo method. The simulation is performed for a system under uniform shear flow, using the Gaussian thermostat to control inelastic cooling. The comparison shows an excellent agreement between theory and simulation over a wide range of values of the restitution coefficients and the parameters of the mixture (masses, concentrations, and sizes). PMID:12636672

  18. SIMULATION-BASED WEATHER NORMALIZATION APPROACH TO STUDY THE IMPACT OF WEATHER ON ENERGY USE OF BUILDINGS IN THE U.S.

    SciTech Connect

    Makhmalbaf, Atefe; Srivastava, Viraj; Wang, Na

    2013-08-05

    Weather normalization is a crucial task in several applications related to building energy conservation such as retrofit measurements and energy rating. This paper documents preliminary results found from an effort to determine a set of weather adjustment coefficients that can be used to smooth out impacts of weather on energy use of buildings in 1020 weather location sites available in the U.S. The U.S. Department of Energy (DOE) commercial reference building models are adopted as hypothetical models with standard operations to deliver consistency in modeling. The correlation between building envelop design, HVAC system design and properties for different building types and the change in heating and cooling energy consumption caused by variations in weather is examined.

  19. Shock wave dispersion of gas-particle mixtures

    NASA Astrophysics Data System (ADS)

    Nigmatulin, R. I.; Gubaidullin, D. A.; Tukmakov, D. A.

    2016-02-01

    The decay of a discontinuity in a two-component homogeneous gas mixture and the dispersion of a gas-particle mixture with a two-component carrier medium are numerically simulated. The mathematical model of the dynamics of heterogeneous media takes into account the interphase force interaction and interphase heat exchange. Experimental results known from the literature are compared with numerical results describing the dispersion of a gas-particle mixture in a shock tube.

  20. An Empirical Bayes Mixture Model for Effect Size Distributions in Genome-Wide Association Studies.

    PubMed

    Thompson, Wesley K; Wang, Yunpeng; Schork, Andrew J; Witoelar, Aree; Zuber, Verena; Xu, Shujing; Werge, Thomas; Holland, Dominic; Andreassen, Ole A; Dale, Anders M

    2015-12-01

    Characterizing the distribution of effects from genome-wide genotyping data is crucial for understanding important aspects of the genetic architecture of complex traits, such as number or proportion of non-null loci, average proportion of phenotypic variance explained per non-null effect, power for discovery, and polygenic risk prediction. To this end, previous work has used effect-size models based on various distributions, including the normal and normal mixture distributions, among others. In this paper we propose a scale mixture of two normals model for effect size distributions of genome-wide association study (GWAS) test statistics. Test statistics corresponding to null associations are modeled as random draws from a normal distribution with zero mean; test statistics corresponding to non-null associations are also modeled as normal with zero mean, but with larger variance. The model is fit via minimizing discrepancies between the parametric mixture model and resampling-based nonparametric estimates of replication effect sizes and variances. We describe in detail the implications of this model for estimation of the non-null proportion, the probability of replication in de novo samples, the local false discovery rate, and power for discovery of a specified proportion of phenotypic variance explained from additive effects of loci surpassing a given significance threshold. We also examine the crucial issue of the impact of linkage disequilibrium (LD) on effect sizes and parameter estimates, both analytically and in simulations. We apply this approach to meta-analysis test statistics from two large GWAS, one for Crohn's disease (CD) and the other for schizophrenia (SZ). A scale mixture of two normals distribution provides an excellent fit to the SZ nonparametric replication effect size estimates. While capturing the general behavior of the data, this mixture model underestimates the tails of the CD effect size distribution. We discuss the implications of

  1. I. Cognitive and instructional factors relating to students' development of personal models of chemical systems in the general chemistry laboratory II. Solvation in supercritical carbon dioxide/ethanol mixtures studied by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Anthony, Seth

    likely to appear in students' post-laboratory refined models. These discussions during the laboratory period are primarily prompted by factors external to the students or their laboratory groups such as questions posed by the instructor or laboratory materials. Part II. Solvation of polar molecules within non-polar supercritical carbon dioxide is often facilitated by the introduction of polar cosolvents as entrainers, which are believed to preferentially surround solute molecules. Molecular dynamics simulations of supercritical carbon dioxide/ethanol mixtures reveal that ethanol molecules form hydrogen-bonded aggregates of varying sizes and structures, with cyclic tetramers and pentamers being unusually prevalent. The dynamics of ethanol molecules within these mixtures at a range of thermodynamic conditions can largely be explained by differences in size and structure in these aggregates. Simulations that include solute molecules reveal enhancement of the polar cosolvent around hydrogen-bonding sites on the solute molecules, corroborating and helping to explain previously reported experimental trends in solute mobility.

  2. Use of an Amino Acid Mixture in Treatment of Phenylketonuria

    PubMed Central

    Bentovim, A.; Clayton, Barbara E.; Francis, Dorothy E. M.; Shepherd, Jean; Wolff, O. H.

    1970-01-01

    Twelve children with phenylketonuria diagnosed and treated from the first few weeks of life were grouped into pairs. Before the trial all of them were receiving a commercial preparation containing a protein hydrolysate low in phenylalanine (Cymogran, Allen and Hanburys Ltd.) as a substitute for natural protein. One of each pair was given an amino acid mixture instead of Cymogran for about 6 months. Use of the mixture involved considerable modification of the diet, and in particular the inclusion of greater amounts of phenylalanine-free foods. All six accepted the new mixture without difficulty, food problems were greatly reduced, parents welcomed the new preparation, and the quality of family life improved. Normal growth was maintained and with a mixture of l amino acids the plasma and urinary amino acid levels were normal. Further studies are needed before the mixture can be recommended for children under 20 months of age. PMID:5477678

  3. A novel framework to simulating non-stationary, non-linear, non-Normal hydrological time series using Markov Switching Autoregressive Models

    NASA Astrophysics Data System (ADS)

    Birkel, C.; Paroli, R.; Spezia, L.; Tetzlaff, D.; Soulsby, C.

    2012-12-01

    In this paper we present a novel model framework using the class of Markov Switching Autoregressive Models (MSARMs) to examine catchments as complex stochastic systems that exhibit non-stationary, non-linear and non-Normal rainfall-runoff and solute dynamics. Hereby, MSARMs are pairs of stochastic processes, one observed and one unobserved, or hidden. We model the unobserved process as a finite state Markov chain and assume that the observed process, given the hidden Markov chain, is conditionally autoregressive, which means that the current observation depends on its recent past (system memory). The model is fully embedded in a Bayesian analysis based on Markov Chain Monte Carlo (MCMC) algorithms for model selection and uncertainty assessment. Hereby, the autoregressive order and the dimension of the hidden Markov chain state-space are essentially self-selected. The hidden states of the Markov chain represent unobserved levels of variability in the observed process that may result from complex interactions of hydroclimatic variability on the one hand and catchment characteristics affecting water and solute storage on the other. To deal with non-stationarity, additional meteorological and hydrological time series along with a periodic component can be included in the MSARMs as covariates. This extension allows identification of potential underlying drivers of temporal rainfall-runoff and solute dynamics. We applied the MSAR model framework to streamflow and conservative tracer (deuterium and oxygen-18) time series from an intensively monitored 2.3 km2 experimental catchment in eastern Scotland. Statistical time series analysis, in the form of MSARMs, suggested that the streamflow and isotope tracer time series are not controlled by simple linear rules. MSARMs showed that the dependence of current observations on past inputs observed by transport models often in form of the long-tailing of travel time and residence time distributions can be efficiently explained by

  4. Homogeneous cooling of mixtures of particle shapes

    NASA Astrophysics Data System (ADS)

    Hidalgo, R. C.; Serero, D.; Pöschel, T.

    2016-07-01

    In this work, we examine theoretically the cooling dynamics of binary mixtures of spheres and rods. To this end, we introduce a generalized mean field analytical theory, which describes the free cooling behavior of the mixture. The relevant characteristic time scale for the cooling process is derived, depending on the mixture composition and the aspect ratio of the rods. We simulate mixtures of spherocylinders and spheres using a molecular dynamics algorithm implemented on graphics processing unit (GPU) architecture. We systematically study mixtures composed of spheres and rods with several aspect ratios and varying the mixture composition. A homogeneous cooling state, where the time dependence of the system's intensive variables occurs only through a global granular temperature, is identified. We find cooling dynamics in excellent agreement with Haff's law, when using an adequate time scale. Using the scaling properties of the homogeneous cooling dynamics, we estimated numerically the efficiency of the energy interchange between rotational and translational degrees of freedom for collisions between spheres and rods.

  5. Determining inert content in coal dust/rock dust mixture

    DOEpatents

    Sapko, Michael J.; Ward, Jr., Jack A.

    1989-01-01

    A method and apparatus for determining the inert content of a coal dust and rock dust mixture uses a transparent window pressed against the mixture. An infrared light beam is directed through the window such that a portion of the infrared light beam is reflected from the mixture. The concentration of the reflected light is detected and a signal indicative of the reflected light is generated. A normalized value for the generated signal is determined according to the relationship .phi.=(log i.sub.c `log i.sub.co) / (log i.sub.c100 -log i.sub.co) where i.sub.co =measured signal at 0% rock dust i.sub.c100 =measured signal at 100% rock dust i.sub.c =measured signal of the mixture. This normalized value is then correlated to a predetermined relationship of .phi. to rock dust percentage to determine the rock dust content of the mixture. The rock dust content is displayed where the percentage is between 30 and 100%, and an indication of out-of-range is displayed where the rock dust percent is less than 30%. Preferably, the rock dust percentage (RD%) is calculated from the predetermined relationship RD%=100+30 log .phi.. where the dust mixture initially includes moisture, the dust mixture is dried before measuring by use of 8 to 12 mesh molecular-sieves which are shaken with the dust mixture and subsequently screened from the dust mixture.

  6. A modified GM-estimation for robust fitting of mixture regression models

    NASA Astrophysics Data System (ADS)

    Booppasiri, Slun; Srisodaphol, Wuttichai

    2015-02-01

    In the mixture regression models, the regression parameters are estimated by maximum likelihood estimation (MLE) via EM algorithm. Generally, maximum likelihood estimation is sensitive to outliers and heavy tailed error distribution. The robust method, M-estimation can handle outliers existing on dependent variable only for estimating regression coefficients in regression models. Moreover, GM-estimation can handle outliers existing on dependent variable and independent variables. In this study, the modified GM-estimations for estimating the regression coefficients in the mixture regression models are proposed. A Monte Carlo simulation is used to evaluate the efficiency of the proposed methods. The results show that the proposed modified GM-estimations approximate to MLE when there are no outliers and the error is normally distributed. Furthermore, our proposed methods are more efficient than the MLE, when there are leverage points.

  7. Maximum likelihood estimation of finite mixture model for economic data

    NASA Astrophysics Data System (ADS)

    Phoong, Seuk-Yen; Ismail, Mohd Tahir

    2014-06-01

    Finite mixture model is a mixture model with finite-dimension. This models are provides a natural representation of heterogeneity in a finite number of latent classes. In addition, finite mixture models also known as latent class models or unsupervised learning models. Recently, maximum likelihood estimation fitted finite mixture models has greatly drawn statistician's attention. The main reason is because maximum likelihood estimation is a powerful statistical method which provides consistent findings as the sample sizes increases to infinity. Thus, the application of maximum likelihood estimation is used to fit finite mixture model in the present paper in order to explore the relationship between nonlinear economic data. In this paper, a two-component normal mixture model is fitted by maximum likelihood estimation in order to investigate the relationship among stock market price and rubber price for sampled countries. Results described that there is a negative effect among rubber price and stock market price for Malaysia, Thailand, Philippines and Indonesia.

  8. Thermophysical Properties of Fluids and Fluid Mixtures

    SciTech Connect

    Sengers, Jan V.; Anisimov, Mikhail A.

    2004-05-03

    The major goal of the project was to study the effect of critical fluctuations on the thermophysical properties and phase behavior of fluids and fluid mixtures. Long-range fluctuations appear because of the presence of critical phase transitions. A global theory of critical fluctuations was developed and applied to represent thermodynamic properties and transport properties of molecular fluids and fluid mixtures. In the second phase of the project, the theory was extended to deal with critical fluctuations in complex fluids such as polymer solutions and electrolyte solutions. The theoretical predictions have been confirmed by computer simulations and by light-scattering experiments. Fluctuations in fluids in nonequilibrium states have also been investigated.

  9. MIXTURES FEASIBILITY STUDY

    EPA Science Inventory

    A number of studies have been conducted to address questions concerning the toxicity of "real world" mixtures of DBPs. These studies, which used either concentrates of drinking water or humic acid preparations treated with various disinfectants, were largely negative and had a nu...

  10. Mixture models for estimating the size of a closed population when capture rates vary among individuals

    USGS Publications Warehouse

    Dorazio, R.M.; Royle, J. Andrew

    2003-01-01

    We develop a parameterization of the beta-binomial mixture that provides sensible inferences about the size of a closed population when probabilities of capture or detection vary among individuals. Three classes of mixture models (beta-binomial, logistic-normal, and latent-class) are fitted to recaptures of snowshoe hares for estimating abundance and to counts of bird species for estimating species richness. In both sets of data, rates of detection appear to vary more among individuals (animals or species) than among sampling occasions or locations. The estimates of population size and species richness are sensitive to model-specific assumptions about the latent distribution of individual rates of detection. We demonstrate using simulation experiments that conventional diagnostics for assessing model adequacy, such as deviance, cannot be relied on for selecting classes of mixture models that produce valid inferences about population size. Prior knowledge about sources of individual heterogeneity in detection rates, if available, should be used to help select among classes of mixture models that are to be used for inference.

  11. Robust Frequency Domain Acoustic Echo Cancellation Filter Employing Normalized Residual Echo Enhancement

    NASA Astrophysics Data System (ADS)

    Shimauchi, Suehiro; Haneda, Yoichi; Kataoka, Akitoshi

    We propose a new robust frequency domain acoustic echo cancellation filter that employs a normalized residual echo enhancement. By interpreting the conventional robust step-size control approaches as a statistical-model-based residual echo enhancement problem, the optimal step-size introduced in the most of conventional approaches is regarded as optimal only on the assumption that both the residual echo and the outlier in the error output signal are described by Gaussian distributions. However, the Gaussian-Gaussian mixture assumption does not always hold well, especially when both the residual echo and the outlier are speech signals (known as a double-talk situation). The proposed filtering scheme is based on the Gaussian-Laplacian mixture assumption for the signals normalized by the reference input signal amplitude. By comparing the performances of the proposed and conventional approaches through the simulations, we show that the Gaussian-Laplacian mixture assumption for the normalized signals can provide a better control scheme for the acoustic echo cancellation.

  12. One- and multi-component theories of mixtures

    SciTech Connect

    Ree, F.H.

    1993-07-01

    We describe one-component statistical mechanical theories and van der Waal`s effective one-component mixture model. We then show how to apply them to mixtures (containing CO{sub 2}) to extract reliable unlike-pair potential involving CO{sub 2} molecules as well as their dissociation products. A more fundamental approach will require the development of a perturbation or variational theory of mixtures based on a non-additive hard-sphere mixture reference system. Recent progresses made in this direction by means of an integral equation and computer simulations is described.

  13. Detailed Kinetic Modeling of Gasoline Surrogate Mixtures

    SciTech Connect

    Mehl, M; Curran, H J; Pitz, W J; Westbrook, C K

    2009-03-09

    Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, a recently revised version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multi-component gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines. Simulation results are discussed focusing attention on the mixing effects of the fuel components.

  14. Enhancement of iron(II)-dependent reduction of nitrite to nitric oxide by thiocyanate and accumulation of iron(II)/thiocyanate/nitric oxide complex under conditions simulating the mixture of saliva and gastric juice.

    PubMed

    Takahama, Umeo; Hirota, Sachiko

    2012-01-13

    Iron(III) ingested as a food component or supplement for iron deficiencies can react with salivary SCN(-) to produce Fe(SCN)(2+) and can be reduced to iron(II) by ascorbic acid in the stomach. Iron(II) generated in the stomach can react with salivary nitrite and SCN(-) to produce nitric oxide (NO) and FeSCN(+), respectively. The purpose of this investigation is to make clear the reactions among nitrite, SCN(-), iron ions, and ascorbic acid under conditions simulating the mixture of saliva and gastric juice. Iron(II)-dependent reduction of nitrite to NO was enhanced by SCN(-) in acidic buffer solutions, and the oxidation product of iron(II) reacted with SCN(-) to produce Fe(SCN)(2+). Almost all of the NO produced was autoxidized to N(2)O(3) under aerobic conditions. Iron(II)-dependent production of NO was also observed in acidified saliva. Under anaerobic conditions, NO transformed Fe(SCN)(2+) and FeSCN(+) to Fe(SCN)NO(+) in acidic buffer solutions. Fe(SCN)NO(+) was also formed under aerobic conditions when excess ascorbic acid was added to iron(II)/nitrite/SCN(-) systems in acidic buffer solutions and acidified saliva. The Fe(SCN)NO(+) formed was transformed to Fe(SCN)(2+) and iron(III) at pH 2.0 and pH 7.4, respectively, by O(2). Salivary glycoproteins could complex with iron(III) in the stomach preventing the formation of Fe(SCN)(2+). Ascorbic acid reduced iron(III) to iron(II) to react with nitrite and SCN(-) as described above. The above results suggest (i) that iron(II) can have toxic effects on the stomach through the formation of reactive nitrogen oxide species from NO when supplemented without ascorbic acid and through the formation of both reactive nitrogen oxide species and Fe(SCN)NO(+) when supplemented with ascorbic acid, and (ii) that the toxic effects of iron(III) seemed to be smaller than and similar to those of iron(II) when supplemented without and with ascorbic acid, respectively. Possible mechanisms that cause oxidative stress on the stomach

  15. Lateral organization of complex lipid mixtures from multiscale modeling

    NASA Astrophysics Data System (ADS)

    Tumaneng, Paul W.; Pandit, Sagar A.; Zhao, Guijun; Scott, H. L.

    2010-02-01

    The organizational properties of complex lipid mixtures can give rise to functionally important structures in cell membranes. In model membranes, ternary lipid-cholesterol (CHOL) mixtures are often used as representative systems to investigate the formation and stabilization of localized structural domains ("rafts"). In this work, we describe a self-consistent mean-field model that builds on molecular dynamics simulations to incorporate multiple lipid components and to investigate the lateral organization of such mixtures. The model predictions reveal regions of bimodal order on ternary plots that are in good agreement with experiment. Specifically, we have applied the model to ternary mixtures composed of dioleoylphosphatidylcholine:18:0 sphingomyelin:CHOL. This work provides insight into the specific intermolecular interactions that drive the formation of localized domains in these mixtures. The model makes use of molecular dynamics simulations to extract interaction parameters and to provide chain configuration order parameter libraries.

  16. Random sequential adsorption of polydisperse mixtures on discrete substrates.

    PubMed

    Budinski-Petković, Lj; Vrhovac, S B; Loncarević, I

    2008-12-01

    We study random sequential adsorption of polydisperse mixtures of extended objects both on a triangular and on a square lattice. The depositing objects are formed by self-avoiding random walks on two-dimensional lattices. Numerical simulations were performed to determine the influence of the number of mixture components and length of the shapes making the mixture on the kinetics of the deposition process. We find that the late stage deposition kinetics follows an exponential law theta(t) approximately theta_{jam}-Aexp(-tsigma) not only for the whole mixture, but also for the individual components. We discuss in detail how the quantities such as jamming coverage theta_{jam} and the relaxation time sigma depend on the mixture composition. Our results suggest that the order of symmetry axis of the shape may exert a decisive influence on adsorption kinetics of each mixture component. PMID:19256849

  17. Predicting phase behavior in multicomponent mixtures.

    PubMed

    Jacobs, William M; Frenkel, Daan

    2013-07-14

    Mixtures with a large number of components can undergo phase transitions of a hybrid character, with both condensation and demixing contributions. We describe a robust Monte Carlo simulation method for calculating phase coexistence in multicomponent mixtures. We use this approach to study the phase behavior of lattice models of multicomponent mixtures with strongly varying pair interactions. Such a system can be thought of as a simplified model of the cytosol, with both specific and nonspecific interactions. We show that mapping a multicomponent mixture onto an approximately equivalent one-component system yields both upper and lower bounds on the maximum solute volume fraction of a stable, homogeneous phase. By following the minimum excess-free-energy path from the dilute phase free-energy minimum, we predict the difference in composition between the condensed and dilute phases at the boundary of the homogeneous phase. We find that this "direction" of phase separation rarely aligns with the dominant direction of density fluctuations in the dilute phase. We also show that demixing transitions tend to lower the maximum solute volume fraction at which the homogeneous phase is stable. By considering statistical ensembles of mixtures with random interactions, we show that the demixing contribution to phase separation is self-averaging and dependent only on the mean and variance of the distribution of interactions. PMID:23862930

  18. Hydrodynamic gas mixture separation

    SciTech Connect

    Stolyarov, A.A.

    1982-02-10

    The separation of gas mixtures is the basis of many chemical, petrochemical, and gas processes. Classical separation methods (absorption, adsorption, condensation, and freezing) require cumbersome and complex equipment. No adequate solution is provided by the cheapening and simplification of gas-processing apparatus and separation methods by hydration and diffusion. For example, an apparatus for extracting helium from natural gas by diffusion has a throughput of gas containing 0.45% helium of 117,000 m/sup 3//h and in the first stage has teflon membranes working at a pressure difference of 63.3x10/sup 5/ Pa of area 79,000 m/sup 2/, and the specific cost of the apparatus was 8500 dollars per m/sup 3//h of helium. Therefore, vigorous studies are being conducted on new ways of efficient separation of gas mixtures that are cheaper and simpler. Here we consider a novel method of physically essentially reversible separation of gas mixtures, which involves some features of single-phase supersonic flows.

  19. Evaporation of Liquid Hydrocarbon Mixtures on Titan

    NASA Astrophysics Data System (ADS)

    Luspay-Kuti, Adrienn; Chevrier, V. F.; Rivera-Valentin, E. G.; Singh, S.; Roe, L. A.; Wagner, A.

    2013-10-01

    Besides Earth, Titan is the only other known planetary body with proven stable liquids on its surface. The hydrological cycle of these liquid hydrocarbon mixtures is critical in understanding Titan’s atmosphere and surface features. Evaporation of liquid surface bodies has been indirectly observed as shoreline changes from measurements by Cassini ISS and RADAR (Hayes et al. 2011, Icarus 211, 655-671; Turtle et al. 2011, Science 18, 1414-1417.), but the long seasons of Saturn strongly limit the time span of these observations and their validity over the course of an entire Titan year. Using a novel Titan simulation chamber, the evaporation rate of liquid methane and dissolved nitrogen mixture under Titan surface conditions was derived (Luspay-Kuti et al. 2012, GRL 39, L23203), which is especially applicable to low latitude transient liquids. Polar lakes, though, are expected to be composed of a variety of hydrocarbons, primarily a mixture of ethane and methane (e.g. Cordier et al. 2009, ApJL 707, L128-L131). Here we performed laboratory simulations of ethane-methane mixtures with varying mole fraction under conditions suitable for the polar regions of Titan. We will discuss results specifically addressing the evaporation behavior as the solution becomes increasingly ethane dominated, providing quantitative values for the evaporation rate at every step. These laboratory results are relevant to polar lakes, such as Ontario Lacus, and can shed light on their stability.

  20. Spinodal decomposition of chemically reactive binary mixtures.

    PubMed

    Lamorgese, A; Mauri, R

    2016-08-01

    We simulate the influence of a reversible isomerization reaction on the phase segregation process occurring after spinodal decomposition of a deeply quenched regular binary mixture, restricting attention to systems wherein material transport occurs solely by diffusion. Our theoretical approach follows a diffuse-interface model of partially miscible binary mixtures wherein the coupling between reaction and diffusion is addressed within the frame of nonequilibrium thermodynamics, leading to a linear dependence of the reaction rate on the chemical affinity. Ultimately, the rate for an elementary reaction depends on the local part of the chemical potential difference since reaction is an inherently local phenomenon. Based on two-dimensional simulation results, we express the competition between segregation and reaction as a function of the Damköhler number. For a phase-separating mixture with components having different physical properties, a skewed phase diagram leads, at large times, to a system converging to a single-phase equilibrium state, corresponding to the absolute minimum of the Gibbs free energy. This conclusion continues to hold for the critical phase separation of an ideally perfectly symmetric binary mixture, where the choice of final equilibrium state at large times depends on the initial mean concentration being slightly larger or less than the critical concentration. PMID:27627358

  1. Spinodal decomposition of chemically reactive binary mixtures

    NASA Astrophysics Data System (ADS)

    Lamorgese, A.; Mauri, R.

    2016-08-01

    We simulate the influence of a reversible isomerization reaction on the phase segregation process occurring after spinodal decomposition of a deeply quenched regular binary mixture, restricting attention to systems wherein material transport occurs solely by diffusion. Our theoretical approach follows a diffuse-interface model of partially miscible binary mixtures wherein the coupling between reaction and diffusion is addressed within the frame of nonequilibrium thermodynamics, leading to a linear dependence of the reaction rate on the chemical affinity. Ultimately, the rate for an elementary reaction depends on the local part of the chemical potential difference since reaction is an inherently local phenomenon. Based on two-dimensional simulation results, we express the competition between segregation and reaction as a function of the Damköhler number. For a phase-separating mixture with components having different physical properties, a skewed phase diagram leads, at large times, to a system converging to a single-phase equilibrium state, corresponding to the absolute minimum of the Gibbs free energy. This conclusion continues to hold for the critical phase separation of an ideally perfectly symmetric binary mixture, where the choice of final equilibrium state at large times depends on the initial mean concentration being slightly larger or less than the critical concentration.

  2. Chemical decomposition by normalization of millimeter-wave spectra

    SciTech Connect

    Gopalan, K.; Gopalsami, N.

    1996-10-01

    The sharp, distinct absorption spectra of chemicals at low pressures in the mm wave range become broadened at high pressures, so that detecting and quantifying different chemicals at high pressures become difficult. This paper proposes a method of decomposition based on the low pressure spectra. Normalized low pressure spectral amplitudes are used as features to train a neural network. The network is tested using the peak spectra obtained for an unknown plume of chemicals at high pressure. Initial tests conducted on simulated and experimental spectra of selected chemicals show that the decomposition results of the proposed method are dependent on the dominance of the chemicals in the mixture - a characteristic common to conventional methods of decomposition.

  3. A numerical study of laminar flames propagating in stratified mixtures

    NASA Astrophysics Data System (ADS)

    Zhang, Jiacheng

    Numerical simulations are carried out to study the structure and speed of laminar flames propagating in compositionally and thermally stratified fuel-air mixtures. The study is motivated by the need to understand the physics of flame propagation in stratified-charge engines and model it. The specific question of interest in this work is: how does the structure and speed of the flame in the stratified mixture differ from that of the flame in a corresponding homogeneous mixture at the same equivalence ratio, temperature, and pressure? The studies are carried out in hydrogen-air, methane-air, and n-heptane-air mixtures. A 30-species 184-step skeletal mechanism is employed for methane oxidation, a 9-species 21-step mechanism for hydrogen oxidation, and a 37-species 56-step skeletal mechanism for n-heptane oxidation. Flame speed and structure are compared with corresponding values for homogeneous mixtures. For compositionally stratified mixtures, as shown in prior experimental work, the numerical results suggest that when the flame propagates from a richer mixture to a leaner mixture, the flame speed is faster than the corresponding speed in the homogeneous mixture. This is caused by enhanced diffusion of heat and species from the richer mixture to the leaner mixture. In fact, the effects become more pronounced in leaner mixtures. Not surprisingly, the stratification gradient influences the results with shallower gradients showing less effect. The controlling role that diffusion plays is further assessed and confirmed by studying the effect of a unity Lewis number assumption in the hydrogen/air mixtures. Furthermore, the effect of stratification becomes less important when using methane or n-heptane as fuel. The laminar flame speed in a thermally stratified mixture is similar to the laminar flame speed in homogeneous mixture at corresponding unburned temperature. Theoretical analysis is performed and the ratio of extra thermal diffusion rate to flame heat release rate

  4. Robust mixture of experts modeling using the t distribution.

    PubMed

    Chamroukhi, F

    2016-07-01

    Mixture of Experts (MoE) is a popular framework for modeling heterogeneity in data for regression, classification, and clustering. For regression and cluster analyses of continuous data, MoE usually uses normal experts following the Gaussian distribution. However, for a set of data containing a group or groups of observations with heavy tails or atypical observations, the use of normal experts is unsuitable and can unduly affect the fit of the MoE model. We introduce a robust MoE modeling using the t distribution. The proposed t MoE (TMoE) deals with these issues regarding heavy-tailed and noisy data. We develop a dedicated expectation-maximization (EM) algorithm to estimate the parameters of the proposed model by monotonically maximizing the observed data log-likelihood. We describe how the presented model can be used in prediction and in model-based clustering of regression data. The proposed model is validated on numerical experiments carried out on simulated data, which show the effectiveness and the robustness of the proposed model in terms of modeling non-linear regression functions as well as in model-based clustering. Then, it is applied to the real-world data of tone perception for musical data analysis, and the one of temperature anomalies for the analysis of climate change data. The obtained results show the usefulness of the TMoE model for practical applications. PMID:27093693

  5. Using outcrop observations, 3D discrete feature network (DFN) fluid-flow simulations, and subsurface data to constrain the impact of normal faults and opening mode fractures on fluid flow in an active asphalt mine

    NASA Astrophysics Data System (ADS)

    Wilson, C. E.; Aydin, A.; Durlofsky, L.; Karimi-Fard, M.; Brownlow, D. T.

    2008-12-01

    An active quarry near Uvalde, TX which mines asphaltic limestone from the Anacacho Formation offers an ideal setting to study fluid-flow in fractured and faulted carbonate rocks. Semi-3D exposures of normal faults and fractures in addition to visual evidence of asphalt concentrations in the quarry help constrain relationships between geologic structures and the flow and transport of hydrocarbons. Furthermore, a subsurface dataset which includes thin sections and measured asphalt concentration from the surrounding region provides a basis to estimate asphalt concentrations and constrain the depositional architecture of both the previously mined portions of the quarry and the un-mined surrounding rock volume. We characterized a series of normal faults and opening mode fractures at the quarry and documented a correlation between the intensity and distribution of these structures with increased concentrations of asphalt. The three-dimensional depositional architecture of the Anacacho Formation was characterized using the subsurface thin sections. Then outcrop exposures of faults, fractured beds, and stratigraphic contacts were mapped and their three-dimensional positions were recorded with differential gps devices. These two datasets were assimilated and a quarry-scale, geologically realistic, three-dimensional Discrete Feature Network (DFN) which represents the geometries and material properties of the matrix, normal faults, and fractures within the quarry was constructed. We then performed two-point flux, control-volume finite- difference fluid-flow simulations with the DFN to investigate the 3D flow and transport of fluids. The results were compared and contrasted with available asphalt concentration estimates from the mine and the aforementioned data from the surrounding drill cores.

  6. Numerical Prediction of Radiation Measurements Taken in the X2 Facility for Mars and Titan Gas Mixtures

    NASA Technical Reports Server (NTRS)

    Palmer, Grant; Prabhu, Dinesh; Brandis, Aaron; McIntyre, Timothy J.

    2011-01-01

    Thermochemical relaxation behind a normal shock in Mars and Titan gas mixtures is simulated using a CFD solver, DPLR, for a hemisphere of 1 m radius; the thermochemical relaxation along the stagnation streamline is considered equivalent to the flow behind a normal shock. Flow simulations are performed for a Titan gas mixture (98% N2, 2% CH4 by volume) for shock speeds of 5.7 and 7.6 km/s and pressures ranging from 20 to 1000 Pa, and a Mars gas mixture (96% CO2, and 4% N2 by volume) for a shock speed of 8.6 km/s and freestream pressure of 13 Pa. For each case, the temperatures and number densities of chemical species obtained from the CFD flow predictions are used as an input to a line-by-line radiation code, NEQAIR. The NEQAIR code is then used to compute the spatial distribution of volumetric radiance starting from the shock front to the point where thermochemical equilibrium is nominally established. Computations of volumetric spectral radiance assume Boltzmann distributions over radiatively linked electronic states of atoms and molecules. The results of these simulations are compared against experimental data acquired in the X2 facility at the University of Queensland, Australia. The experimental measurements were taken over a spectral range of 310-450 nm where the dominant contributor to radiation is the CN violet band system. In almost all cases, the present approach of computing the spatial variation of post-shock volumetric radiance by applying NEQAIR along a stagnation line computed using a high-fidelity flow solver with good spatial resolution of the relaxation zone is shown to replicate trends in measured relaxation of radiance for both Mars and Titan gas mixtures.

  7. Ethane-xenon mixtures under shock conditions

    NASA Astrophysics Data System (ADS)

    Flicker, Dawn; Magyar, Rudolph; Root, Seth; Cochrane, Kyle; Mattsson, Thomas

    2015-06-01

    Mixtures of light and heavy elements arise in inertial confinement fusion and planetary science. We present results on the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT/QMD) at elevated-temperature and pressure is used to obtain the properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. To validate the QMD simulations, we performed high-precision shock compression experiments using Sandia's Z-Machine. A bond tracking analysis of the simulations correlates the sharp rise in the Hugoniot curve with completion of dissociation in ethane. DFT-based simulation results compare well with experimental data and are used to provide insight into the dissociation as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for ethane, Xe-ethane, polymethyl-pentene, and polystyrene, suggesting that a limiting compression exists for C-C bonded systems. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, Security Administration under contract DE-AC04-94AL85000.

  8. Negative Binomial Process Count and Mixture Modeling.

    PubMed

    Zhou, Mingyuan; Carin, Lawrence

    2015-02-01

    The seemingly disjoint problems of count and mixture modeling are united under the negative binomial (NB) process. A gamma process is employed to model the rate measure of a Poisson process, whose normalization provides a random probability measure for mixture modeling and whose marginalization leads to an NB process for count modeling. A draw from the NB process consists of a Poisson distributed finite number of distinct atoms, each of which is associated with a logarithmic distributed number of data samples. We reveal relationships between various count- and mixture-modeling distributions and construct a Poisson-logarithmic bivariate distribution that connects the NB and Chinese restaurant table distributions. Fundamental properties of the models are developed, and we derive efficient Bayesian inference. It is shown that with augmentation and normalization, the NB process and gamma-NB process can be reduced to the Dirichlet process and hierarchical Dirichlet process, respectively. These relationships highlight theoretical, structural, and computational advantages of the NB process. A variety of NB processes, including the beta-geometric, beta-NB, marked-beta-NB, marked-gamma-NB and zero-inflated-NB processes, with distinct sharing mechanisms, are also constructed. These models are applied to topic modeling, with connections made to existing algorithms under Poisson factor analysis. Example results show the importance of inferring both the NB dispersion and probability parameters. PMID:26353243

  9. Negative Binomial Process Count and Mixture Modeling.

    PubMed

    Zhou, Mingyuan; Carin, Lawrence

    2013-10-17

    The seemingly disjoint problems of count and mixture modeling are united under the negative binomial (NB) process. A gamma process is employed to model the rate measure of a Poisson process, whose normalization provides a random probability measure for mixture modeling and whose marginalization leads to a NB process for count modeling. A draw from the NB process consists of a Poisson distributed finite number of distinct atoms, each of which is associated with a logarithmic distributed number of data samples. We reveal relationships between various count- and mixture-modeling distributions distributions, and construct a Poisson-logarithmic bivariate distribution that connects the NB and Chinese restaurant table distributions. Fundamental properties of the models are developed, and we derive efficient Bayesian inference. It is shown that with augmentation and normalization, the NB process and gamma-NB process can be reduced to the Dirichlet process and hierarchical Dirichlet process, respectively. These relationships highlight theoretical, structural and computational advantages of the NB process. A variety of NB processes, including the beta-geometric, beta-NB, marked-beta-NB, marked-gamma-NB and zero-inflated-NB processes, with distinct sharing mechanisms, are also constructed. These models are applied to topic modeling, with connections made to existing algorithms under Poisson factor analysis. Example results show the importance of inferring both the NB dispersion and probability parameters. PMID:24144977

  10. Measurement and Structural Model Class Separation in Mixture CFA: ML/EM versus MCMC

    ERIC Educational Resources Information Center

    Depaoli, Sarah

    2012-01-01

    Parameter recovery was assessed within mixture confirmatory factor analysis across multiple estimator conditions under different simulated levels of mixture class separation. Mixture class separation was defined in the measurement model (through factor loadings) and the structural model (through factor variances). Maximum likelihood (ML) via the…

  11. Effect of Polyherbal Mixtures on the Treatment of Diabetes

    PubMed Central

    Panda, Aparajeya; Jena, Somanatha; Sahu, Pramod Kumar; Nayak, Sanghamitra; Padhi, Payodhar

    2013-01-01

    The study focuses on polyherbal antidiabetic formulations of different plants used in the treatment of diabetes mixed in different concentrations. In the present study eleven medicinal plants with proven antidiabetic and related beneficial effects were selected for the preparation of five mixtures. The efficacy of prepared mixtures has been tested on streptozotocin- (STZ-) induced diabetic rats and compared with a commercially available drug glibenclamide. The mixtures at the dose levels of 400 mg/kg b.w. produced a significant decrease in blood glucose level by 69.6%, 70.97%, 64.45%, 71.82%, and 64.44% after 21 days of treatment. The elevated level of SGPT, SGOT, and ALP in the diabetic controlled group reflected the significant alteration of liver function by STZ induction and was found to be equipotent to glibenclamide in restoration of the elevated enzyme levels to normal. The elevated lipid levels (triglyceride and total cholesterol) were restored to near normal by these mixtures for all the estimated parameters. The results of the mixtures on treated group were found to restore the glycemic level to the near normal level thereby indicating antihyperglycemic activity of the formulated mixtures. PMID:23691349

  12. Analysis of the insulation characteristics of c-C4F8 and N2 gas mixtures by Boltzmann equation method

    NASA Astrophysics Data System (ADS)

    Deng, Y. K.; Xiao, D. M.

    2012-02-01

    The present paper concerns itself with the insulation characteristics of c-C4F8/N2 gas mixtures and studies the possibility of applying in the gas insulation of power equipments. We aim to use the theoretical framework of the Boltzmann equation to calculate the density-normalized effective ionization coefficients (α-ƞ)/N and transport parameters of c-C4F8/N2 gas mixtures for E/N values from 180 to 550 Td (1 Td = 10-17 V cm2) in the condition of steady-state Townsend (SST) experiment. From the variation curve of (α-ƞ)/N with the c-C4F8 mixture ratio k, the limiting field strength (E/N)lim of the gas mixtures at different gas content is determined. In order to confirm the validity of the results obtained, comparisons with Monte Carlo simulation and experimental data have been performed. It is found that the insulation properties of c-C4F8 and N2 gas mixtures are much better than those of SF6 and N2 mixtures for applying in the high voltage apparatus as an insulation medium, especially if we take the global warming potential into account.

  13. Evaluating Whole Chemical Mixtures and Sufficient Similarity

    EPA Science Inventory

    This powerpoint presentation supports apresentation describing dose-response assessment for complex chemical mixtures including deriving reference doses for mixtures evaluating sufficient similarity among chemical mixtures.

  14. Normal Pressure Hydrocephalus

    MedlinePlus

    ... Enhancing Diversity Find People About NINDS NINDS Normal Pressure Hydrocephalus Information Page Synonym(s): Hydrocephalus - Normal Pressure Table ... Español Additional resources from MedlinePlus What is Normal Pressure Hydrocephalus? Normal pressure hydrocephalus (NPH) is an abnormal ...

  15. Modeling the chemistry of complex petroleum mixtures.

    PubMed Central

    Quann, R J

    1998-01-01

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

  16. Oxidative transformation of phenols in aqueous mixtures.

    PubMed

    Gianfreda, L; Sannino, F; Rao, M A; Bollag, J M

    2003-07-01

    The transformation by an oxidoreductase (a laccase from Rhus vernificera) of a mixture of four phenols (catechol, methylcatechol, m-tyrosol and hydroxytyrosol) that simulates a typical wastewater derived from an olive oil factory was investigated. Results achieved in this study confirm that laccase-mediated transformation of phenols depends on the nature and the initial concentration of the involved phenol, the time course of the reaction, and mainly, on the complexity of the phenolic incubation mixture. Actually, the four phenols each have a completely different response to enzyme action both in terms of quantitative and kinetic transformation. For example, after 24-h incubation, methylcatechol was completely removed, whereas 30% of untransformed hydroxytyrosol and catechol and more than 65% of m-tyrosol were still present in the reaction mixture. A reduction of enzyme activity occurred for all phenols after enzymatic oxidation. No correspondence between phenol transformation and disappearance of enzymatic activity was observed, thus suggesting that different mechanisms are probably involved in the laccase-mediated transformation of the four phenols. The behavior of phenols became more complex when an increasing number of phenols was present in the reaction mixture, and even more so when different concentrations of phenols were used. Competitive effects may arise when more than one phenol is present in the reaction solution and interacts with the enzyme. PMID:14509708

  17. Toxicological evaluation of chemical mixtures.

    PubMed

    Feron, V J; Groten, J P

    2002-06-01

    This paper addresses major developments in the safety evaluation of chemical mixtures during the past 15 years, reviews today's state of the art of mixture toxicology, and discusses challenges ahead. Well-thought-out tailor-made mechanistic and empirical designs for studying the toxicity of mixtures have gradually substituted trial-and-error approaches, improving the insight into the testability of joint action and interaction of constituents of mixtures. The acquired knowledge has successfully been used to evaluate the safety of combined exposures and complex mixtures such as, for example, the atmosphere at hazardous waste sites, drinking water disinfection by-products, natural flavouring complexes, and the combined intake of food additives. To consolidate the scientific foundation of mixture toxicology, studies are in progress to revisit the biological concepts and mathematics underlying formulas for low-dose extrapolation and risk assessment of chemical mixtures. Conspicuous developments include the production of new computer programs applicable to mixture research (CombiTool, BioMol, Reaction Network Modelling), the application of functional genomics and proteomics to mixture studies, the use of nano-optochemical sensors for in vivo imaging of physiological processes in cells, and the application of optical sensor micro- and nano-arrays for complex sample analysis. Clearly, the input of theoretical biologists, biomathematicians and bioengineers in mixture toxicology is essential for the development of this challenging branch of toxicology into a scientific subdiscipline of full value. PMID:11983277

  18. Toxicological approaches to complex mixtures.

    PubMed Central

    Mauderly, J L

    1993-01-01

    This paper reviews the role of toxicological studies in understanding the health effects of environmental exposures to mixtures. The approach taken is to review mixtures that have received the greatest emphasis from toxicology; major mixtures research programs; the toxicologist's view of mixtures and approaches to their study; and the complementary roles of toxicological, clinical, and epidemiological studies. Studies of tobacco smoke, engine exhaust, combustion products, and air pollutants comprise most of the past research on mixtures. Because of their great experimental control over subjects, exposures, and endpoints, toxicologists tend to consider a wider range of toxic interactions among mixture components and sequential exposures than is practical for human studies. The three fundamental experimental approaches used by toxicologists are integrative (studying the mixture as a whole), dissective (dissecting a mixture to determine causative constituents), and synthetic (studying interactions between agents in simple combinations). Toxicology provides information on potential hazards, mechanisms by which mixture constituents interact to cause effects, and exposure dose-effect relationships; but extrapolation from laboratory data to quantitative human health risks is problematic. Toxicological, clinical, and epidemiological approaches are complementary but are seldom coordinated. Fostering synergistic interactions among the disciplines in studying the risks from mixtures could be advantageous. PMID:7515806

  19. Stabilizer for fuel mixtures

    SciTech Connect

    Abe, M.; Moriyama, N.; Yamamura, M.

    1981-02-24

    A stabilizer for fuel mixtures of finely divided coal and fuel oil is composed of an active ingredient, a non-ionic surface active agent consisting of a block copolymer represented by the following general formula (I): R/sub 1/O-(C/sub 2/H/sup 4/O)l-(C/sub 3/H/sup 6/O)m-(C/sub 2/H/sup 4/O)n-R/sub 2/ (I) wherein r/sub 1/ and r/sub 2/ stand for a hydrogen atom or an alklyl group having 1 to 6 carbon atoms, the mole number (L+n) of added ethylene oxide is in the range of from 30 to 300, the mole number (M) of added propylene oxide is in the range of from 15 to 80, and the content of ethylene oxide in the whole molecule is 40 to 85% by weight.

  20. Coupled gas flow/solid dynamics model for predicting the formation of fracture patterns in gas well simulation experiments. [Propellant mixture used instead of explosives to fracture rock surrounding borehole

    SciTech Connect

    Taylor, L.M.; Swenson, D.V.; Cooper, P.W.

    1984-07-01

    A two-dimensional finite element model for predicting fracture patterns obtained in high energy gas fracture experiments is presented. In these experiments, a mixture of propellants is used instead of explosives to fracture the rock surrounding the borehole. The propellant mixture is chosen to tailor the pressure pulse so that multiple fractures emanate from the borehole. The model allows the fracture pattern and pressure pulse to be calculated for different combinations of propellant mixture, in situ stress conditions, and rock properties. The model calculates the amount of gas generated by the burning propellants using a burn rate given by a power law in pressure. By assuming that the gas behaves as a perfect gas and that the flow down the fractures is isothermal, the loss of gas from the borehole due to flow down the cracks is accounted for. The flow of gas down the cracks is included in an approximate manner by assuming self-similar pressure profiles along the fractures. Numerical examples are presented and compared to three different full-scale experiments. Results show a good correlation with the experimental data over a wide variety of test parameters. 9 reference, 10 figures, 3 tables.

  1. Binary hard chain mixtures. I. Generalized Flory equations of state

    SciTech Connect

    Wichert, J.M.; Gulati, H.S.; Hall, C.K.

    1996-11-01

    In this series of two papers we study the thermodynamics of binary hard chain mixtures. Here, a generalized Flory-dimer (GF-D) equation of state is derived for binary hard chain mixtures composed of chains of variable length and segment diameter. Compressibility factors predicted by the GF-D equation of state developed here and by the previously derived generalized Flory equation of state are compared to previous Monte Carlo results for hard monomer/hard chain mixtures, and to new molecular dynamics (MD) hard monomer/hard chain and hard chain/hard chain mixture simulation results. Compared to the MD simulations, the GF-D theory is found to be quite accurate, with an average error of about 3{percent} at liquid-like densities. {copyright} {ital 1996 American Institute of Physics.}

  2. Ethane-xenon mixtures under shock conditions

    SciTech Connect

    Magyar, Rudolph J.; Root, Seth; Mattsson, Thomas; Cochrane, Kyle Robert; Flicker, Dawn G.

    2015-04-22

    Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. In order to validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. Furthermore, the DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.

  3. Ethane-xenon mixtures under shock conditions

    DOE PAGESBeta

    Magyar, Rudolph J.; Root, Seth; Mattsson, Thomas; Cochrane, Kyle Robert; Flicker, Dawn G.

    2015-04-22

    Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. In order to validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. Furthermore, themore » DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.« less

  4. Characterization of the homogeneous tissue mixture approximation in breast imaging dosimetry

    SciTech Connect

    Sechopoulos, Ioannis; Bliznakova, Kristina; Qin Xulei; Fei Baowei; Feng, Steve Si Jia

    2012-08-15

    Purpose: To compare the estimate of normalized glandular dose in mammography and breast CT imaging obtained using the actual glandular tissue distribution in the breast to that obtained using the homogeneous tissue mixture approximation. Methods: Twenty volumetric images of patient breasts were acquired with a dedicated breast CT prototype system and the voxels in the breast CT images were automatically classified into skin, adipose, and glandular tissue. The breasts in the classified images underwent simulated mechanical compression to mimic the conditions present during mammographic acquisition. The compressed thickness for each breast was set to that achieved during each patient's last screening cranio-caudal (CC) acquisition. The volumetric glandular density of each breast was computed using both the compressed and uncompressed classified images, and additional images were created in which all voxels representing adipose and glandular tissue were replaced by a homogeneous mixture of these two tissues in a proportion corresponding to each breast's volumetric glandular density. All four breast images (compressed and uncompressed; heterogeneous and homogeneous tissue) were input into Monte Carlo simulations to estimate the normalized glandular dose during mammography (compressed breasts) and dedicated breast CT (uncompressed breasts). For the mammography simulations the x-ray spectra used was that used during each patient's last screening CC acquisition. For the breast CT simulations, two x-ray spectra were used, corresponding to the x-ray spectra with the lowest and highest energies currently being used in dedicated breast CT prototype systems under clinical investigation. The resulting normalized glandular dose for the heterogeneous and homogeneous versions of each breast for each modality was compared. Results: For mammography, the normalized glandular dose based on the homogeneous tissue approximation was, on average, 27% higher than that estimated using the

  5. Dynamic Stratification in Drying Films of Colloidal Mixtures.

    PubMed

    Fortini, Andrea; Martín-Fabiani, Ignacio; De La Haye, Jennifer Lesage; Dugas, Pierre-Yves; Lansalot, Muriel; D'Agosto, Franck; Bourgeat-Lami, Elodie; Keddie, Joseph L; Sear, Richard P

    2016-03-18

    In simulations and experiments, we study the drying of films containing mixtures of large and small colloidal particles in water. During drying, the mixture stratifies into a layer of the larger particles at the bottom with a layer of the smaller particles on top. We developed a model to show that a gradient in osmotic pressure, which develops dynamically during drying, is responsible for the segregation mechanism behind stratification. PMID:27035324

  6. Dynamic Stratification in Drying Films of Colloidal Mixtures

    NASA Astrophysics Data System (ADS)

    Fortini, Andrea; Martín-Fabiani, Ignacio; De La Haye, Jennifer Lesage; Dugas, Pierre-Yves; Lansalot, Muriel; D'Agosto, Franck; Bourgeat-Lami, Elodie; Keddie, Joseph L.; Sear, Richard P.

    2016-03-01

    In simulations and experiments, we study the drying of films containing mixtures of large and small colloidal particles in water. During drying, the mixture stratifies into a layer of the larger particles at the bottom with a layer of the smaller particles on top. We developed a model to show that a gradient in osmotic pressure, which develops dynamically during drying, is responsible for the segregation mechanism behind stratification.

  7. Equation of state of strongly coupled plasma mixtures

    SciTech Connect

    DeWitt, H.E.

    1984-02-03

    Thermodynamic properties of strongly coupled (high density) plasmas of mixtures of light elements have been obtained by Monte Carlo simulations. For an assumed uniform charge background the equation of state of ionic mixtures is a simple extension of the one-component plasma EOS. More realistic electron screening effects are treated in linear response theory and with an appropriate electron dielectric function. Results have been obtained for the ionic pair distribution functions, and for the electric microfield distribution.

  8. Multivariate mixtures of Erlangs for density estimation under censoring.

    PubMed

    Verbelen, Roel; Antonio, Katrien; Claeskens, Gerda

    2016-07-01

    Multivariate mixtures of Erlang distributions form a versatile, yet analytically tractable, class of distributions making them suitable for multivariate density estimation. We present a flexible and effective fitting procedure for multivariate mixtures of Erlangs, which iteratively uses the EM algorithm, by introducing a computationally efficient initialization and adjustment strategy for the shape parameter vectors. We furthermore extend the EM algorithm for multivariate mixtures of Erlangs to be able to deal with randomly censored and fixed truncated data. The effectiveness of the proposed algorithm is demonstrated on simulated as well as real data sets. PMID:26340888

  9. Robust detection of individual forensic profiles in DNA mixtures.

    PubMed

    Isaacson, J; Schwoebel, E; Shcherbina, A; Ricke, D; Harper, J; Petrovick, M; Bobrow, J; Boettcher, T; Helfer, B; Zook, C; Wack, E

    2015-01-01

    For a forensic identification method to be admissible in international courts, the probability of false match must be quantified. For comparison of individuals against complex mixtures using a panel of single nucleotide polymorphisms (SNPs), the probability of a random man not excluded, P(RMNE) is one admissible standard. While the P(RMNE) of SNP alleles has been previously studied, it remains to be rigorously defined and calculated for experimentally genotyped mixtures. In this report, exact P(RMNE) values were calculated for a range of complex mixtures, verified with Monte Carlo simulations, and compared alongside experimentally determined detection probabilities. PMID:25280378

  10. Noise and crossover exponents in conductor-insulator mixtures and superconductor-conductor mixtures

    SciTech Connect

    Tremblay, R.R. ); Albinet, G. ); Tremblay, A.S. )

    1992-01-01

    The resistance noise of random conductor-insulator mixtures is studied in the case where the insulators have a small but finite conductance. The conductance noise of superconductor-conductor mixtures is similarly studied when the superconductors have a small but finite resistance. The Migdal-Kadanoff renormalization-group calculations that lead to the appropriate linear and nonlinear scaling fields for these problems are discussed in detail. The corresponding homogeneity relations for the total noise are valid near the unstable percolation fixed point whatever the relative size of the microscopic noises. The exponents of the superconductor-conductor mixture appear naturally in the scaling form of the noise coming from the imperfect insulators. Analogously, the exponents of the conductor-insulator mixture enter in the scaling form of the noise coming from the imperfect superconductors in the superconductor-conductor problem. Monte Carlo simulations in two and three dimensions confirm that the scaling predictions are valid well beyond the domain of applicability of the Migdal-Kadanoff approach. For all multifractal moments and both types of mixtures, there is a single crossover exponent and a single correlation length associated with the ratio of the microscopic conductances.

  11. Supervised and Unsupervised Classification Using Mixture Models

    NASA Astrophysics Data System (ADS)

    Girard, S.; Saracco, J.

    2016-05-01

    This chapter is dedicated to model-based supervised and unsupervised classification. Probability distributions are defined over possible labels as well as over the observations given the labels. To this end, the basic tools are the mixture models. This methodology yields a posterior distribution over the labels given the observations which allows to quantify the uncertainty of the classification. The role of Gaussian mixture models is emphasized leading to Linear Discriminant Analysis and Quadratic Discriminant Analysis methods. Some links with Fisher Discriminant Analysis and logistic regression are also established. The Expectation-Maximization algorithm is introduced and compared to the K-means clustering method. The methods are illustrated both on simulated datasets as well as on real datasets using the R software.

  12. Acoustic composition sensor for cryogenic gas mixtures

    NASA Technical Reports Server (NTRS)

    Shakkottai, P.; Kwack, E. Y.; Luchik, T. S.; Back, L. H.

    1991-01-01

    An acoustic sensor useful for the determination of the composition of a gaseous binary mixture in cryogenic liquid spills has been characterized. One version of the instrument traps a known mixture of helium and nitrogen at ambient temperature in a tube which is interrogated by sonic pulses to determine the speed of sound and hence the composition. Experimental data shows that this sensor is quite accurate. The second version uses two unconfined microphones which sense sound pulses. Experimental data acquired during mixing when liquid nitrogen is poured into a vessel of gaseous helium is presented. Data during transient cooling of the tubular sensor containing nitrogen when the sensor is dipped into liquid nitrogen and during transient warm-up when the sensor is withdrawn are also presented. This sensor is being developed for use in the mixing of liquid cryogens with gas evolution in the simulation of liquid hydrogen/liquid oxygen explosion hazards.

  13. Cultured normal mammalian tissue and process

    NASA Technical Reports Server (NTRS)

    Goodwin, Thomas J. (Inventor); Prewett, Tacey L. (Inventor); Wolf, David A. (Inventor); Spaulding, Glenn F. (Inventor)

    1993-01-01

    Normal mammalian tissue and the culturing process has been developed for the three groups of organ, structural and blood tissue. The cells are grown in vitro under microgravity culture conditions and form three dimensional cell aggregates with normal cell function. The microgravity culture conditions may be microgravity or simulated microgravity created in a horizontal rotating wall culture vessel.

  14. Shock Compression of Cryogenic Noble Gas Mixtures: Xenon - Krypton

    NASA Astrophysics Data System (ADS)

    Root, Seth; Magyar, Rudolph; Lemke, Raymond; Mattsson, Thomas

    2013-06-01

    In past work, we have examined the multi-Mbar response of cryogenically cooled liquid xenon and liquid krypton measuring their Hugoniots to 8 Mbar. These results were utilized in the development of new EOS models for Xe and Kr to use in high energy density physics applications. The previous work demonstrated the usefulness of integrating high accuracy shock compression experiments with DFT to generate the basis for equation of state (EOS) models. In many physics applications, such as Z-pinch experiments, gas mixtures are used instead. However, we do not have reliable experimental data on these mixtures to provide informed decisions about the EOS models or mixture rules. To improve our understanding of mixtures at extreme conditions, we performed dynamic compression experiments using Sandia's Z - facility on a 70/30 molar ratio Kr/Xe cryogenically cooled liquid mixture. We measured the Hugoniot state and reshock state of the liquid mixture to several Mbar. The experimental data validated the DFT simulations for identical molar ratio mixtures. The combined experimental and DFT results are used to assess the EOS models and test the mixture rules. 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 Securities Administration under Contract No. DE-AC04-94AL85000.

  15. Transport properties of SF_{6}^{-} in SF6-Ne, SF6-N2 and SF6-O2 mixtures

    NASA Astrophysics Data System (ADS)

    Benhenni, M.; Yousfi, M.; de Urquijo, J.; Hennad, A.

    2009-06-01

    The mobility of SF_{6}^{-} has been calculated for the gas mixtures SF6-Ne, SF6-N2 and SF6-O2 using an optimized Monte Carlo code for the ion transport simulation in a drift tube. The elastic momentum transfer collision cross sections needed for the calculation were determined from a semi-classical JWKB approximation, while the inelastic ones (detachment, dissociative charge transfer and SF_{6}^{-} conversion to SF_{5}^{-} and F-) were taken from the literature for the case of the SF_{6}^{-}/Ne collision system. The resulting sets of collision cross sections were validated by comparing the SF_{6}^{-} calculated mobilities with those measured in the above mixtures with a time-resolved pulsed Townsend technique. The SF_{6}^{-} longitudinal and transverse density-normalized diffusion coefficients were calculated for these mixtures for the case where the share of SF6 in the mixture was 50%. Finally, the validity of Blanc's law was discussed at low and high electric fields, whereby we show that it fails at high fields, where inelastic processes are dominant.

  16. Is My Penis Normal?

    MedlinePlus

    ... I Help a Friend Who Cuts? Is My Penis Normal? KidsHealth > For Teens > Is My Penis Normal? Print A A A Text Size en ... any guy who's ever worried about whether his penis is a normal size. There's a fairly wide ...

  17. Familial searching on DNA mixtures with dropout.

    PubMed

    Slooten, K

    2016-05-01

    Familial searching, the act of searching a database for a relative of an unknown individual whose DNA profile has been obtained, is usually restricted to cases where the DNA profile of that person has been unambiguously determined. Therefore, it is normally applied only with a good quality single source profile as starting point. In this article we investigate the performance of the method if applied to mixtures with and without allelic dropout, when likelihood ratios are computed with a semi-continuous (binary) model. We show that mixtures with dropout do not necessarily perform worse than mixtures without, especially if some separation between the donors is possible due to their different dropout probabilities. The familial searching true and false positive rates of mixed profiles on 15 loci are in some cases better than those of single source profiles on 10 loci. Thus, the information loss due to the fact that the person of interest's DNA has been mixed with that of other, and is affected by dropout, can be less than the loss of information corresponding to having 5 fewer loci available for a single source trace. Profiles typed on 10 autosomal loci are often involved in familial searching casework since many databases, including the Dutch one, in part consist of such profiles. Therefore, from this point of view, there seems to be no objection to extend familial searching to mixed or degraded profiles. PMID:26905597

  18. Transport properties of highly asymmetric hard-sphere mixtures.

    PubMed

    Bannerman, Marcus N; Lue, Leo

    2009-04-28

    The static and dynamic properties of binary mixtures of hard spheres with a diameter ratio of sigma(B)/sigma(A)=0.1 and a mass ratio of m(B)/m(A)=0.001 are investigated using event driven molecular dynamics. The contact values of the pair correlation functions are found to compare favorably with recently proposed theoretical expressions. The transport coefficients of the mixture, determined from simulation, are compared to the predictions of the revised Enskog theory using both a third-order Sonine expansion and direct simulation Monte Carlo. Overall, the Enskog theory provides a fairly good description of the simulation data, with the exception of systems at the smallest mole fraction of larger spheres (x(A)=0.01) examined. A "fines effect" was observed at higher packing fractions, where adding smaller spheres to a system of large spheres decreases the viscosity of the mixture; this effect is not captured by the Enskog theory. PMID:19405594

  19. Lattice Boltzmann method for mixtures at variable Schmidt number

    NASA Astrophysics Data System (ADS)

    Monteferrante, Michele; Melchionna, Simone; Marconi, Umberto Marini Bettolo

    2014-07-01

    When simulating multicomponent mixtures via the Lattice Boltzmann Method, it is desirable to control the mutual diffusivity between species while maintaining the viscosity of the solution fixed. This goal is herein achieved by a modification of the multicomponent Bhatnagar-Gross-Krook evolution equations by introducing two different timescales for mass and momentum diffusion. Diffusivity is thus controlled by an effective drag force acting between species. Numerical simulations confirm the accuracy of the method for neutral binary and charged ternary mixtures in bulk conditions. The simulation of a charged mixture in a charged slit channel show that the conductivity and electro-osmotic mobility exhibit a departure from the Helmholtz-Smoluchowski prediction at high diffusivity.

  20. Lattice Boltzmann method for mixtures at variable Schmidt number.

    PubMed

    Monteferrante, Michele; Melchionna, Simone; Marconi, Umberto Marini Bettolo

    2014-07-01

    When simulating multicomponent mixtures via the Lattice Boltzmann Method, it is desirable to control the mutual diffusivity between species while maintaining the viscosity of the solution fixed. This goal is herein achieved by a modification of the multicomponent Bhatnagar-Gross-Krook evolution equations by introducing two different timescales for mass and momentum diffusion. Diffusivity is thus controlled by an effective drag force acting between species. Numerical simulations confirm the accuracy of the method for neutral binary and charged ternary mixtures in bulk conditions. The simulation of a charged mixture in a charged slit channel show that the conductivity and electro-osmotic mobility exhibit a departure from the Helmholtz-Smoluchowski prediction at high diffusivity. PMID:25005272

  1. Transport properties of highly asymmetric hard-sphere mixtures

    NASA Astrophysics Data System (ADS)

    Bannerman, Marcus N.; Lue, Leo

    2009-04-01

    The static and dynamic properties of binary mixtures of hard spheres with a diameter ratio of σB/σA=0.1 and a mass ratio of mB/mA=0.001 are investigated using event driven molecular dynamics. The contact values of the pair correlation functions are found to compare favorably with recently proposed theoretical expressions. The transport coefficients of the mixture, determined from simulation, are compared to the predictions of the revised Enskog theory using both a third-order Sonine expansion and direct simulation Monte Carlo. Overall, the Enskog theory provides a fairly good description of the simulation data, with the exception of systems at the smallest mole fraction of larger spheres (xA=0.01) examined. A "fines effect" was observed at higher packing fractions, where adding smaller spheres to a system of large spheres decreases the viscosity of the mixture; this effect is not captured by the Enskog theory.

  2. Thermophysical Properties of Hydrocarbon Mixtures

    National Institute of Standards and Technology Data Gateway

    SRD 4 NIST Thermophysical Properties of Hydrocarbon Mixtures (PC database for purchase)   Interactive computer program for predicting thermodynamic and transport properties of pure fluids and fluid mixtures containing up to 20 components. The components are selected from a database of 196 components, mostly hydrocarbons.

  3. Thermobaric investigation of coal mixtures

    SciTech Connect

    Kosinskii, V.A.

    1983-01-01

    An examination of the dynamics of gas emission during the heating in vacuo of different grades of Donbass coal included a study of binary and ternary mixtures of these coals. Discrete gas emission was established at temperatures depending principally on the ratio of coals within the mixtures. The data obtained could be used as a basis for commercial processes.

  4. Do normal hips dislocate?

    PubMed

    Alshameeri, Zeiad; Rehm, Andreas

    2014-11-01

    There have been a small number of case reports describing late normal-hip dislocations in children who were later diagnosed with developmental dysplasia of the hip. Here, we contest the assumption that normal hips can dislocate. We argue that (as in our case) the ultrasound scans in all published case reports on late dislocated normal hips did not show results that were entirely normal and therefore, so far, there has been no convincing evidence of a dislocation of a normal hip. We also want to highlight the importance of meticulous ultrasound and clinical assessments of high-risk children by an experienced orthopaedic surgeon. PMID:25144883

  5. Maximum Likelihood and Minimum Distance Applied to Univariate Mixture Distributions.

    ERIC Educational Resources Information Center

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

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

  6. Latent classiness and other mixtures.

    PubMed

    Neale, Michael C

    2014-05-01

    The aim of this article is to laud Lindon Eaves' role in the development of mixture modeling in genetic studies. The specification of models for mixture distributions was very much in its infancy when Professor Eaves implemented it in his own FORTRAN programs, and extended it to data collected from relatives such as twins. It was his collaboration with the author of this article which led to the first implementation of mixture distribution modeling in a general-purpose structural equation modeling program, Mx, resulting in a 1996 article on linkage analysis in Behavior Genetics. Today, the popularity of these methods continues to grow, encompassing methods for genetic association, latent class analysis, growth curve mixture modeling, factor mixture modeling, regime switching, marginal maximum likelihood, genotype by environment interaction, variance component twin modeling in the absence of zygosity information, and many others. This primarily historical article concludes with some consideration of some possible future developments. PMID:24477932

  7. Latent Classiness and Other Mixtures

    PubMed Central

    Neale, Michael C.

    2014-01-01

    The aim of this article is to laud Lindon Eaves’ role in the development of mixture modeling in genetic studies. The specification of models for mixture distributions was very much in its infancy when Professor Eaves implemented it in his own FORTRAN programs, and extended it to data collected from relatives such as twins. It was his collaboration with the author of this article which led to the first implementation of mixture distribution modeling in a general-purpose structural equation modeling program, Mx, resulting in a 1996 article on linkage analysis in Behavior Genetics. Today, the popularity of these methods continues to grow, encompassing methods for genetic association, latent class analysis, growth curve mixture modeling, factor mixture modeling, regime switching, marginal maximum likelihood, genotype by environment interaction, variance component twin modeling in the absence of zygosity information, and many others. This primarily historical article concludes with some consideration of some possible future developments. PMID:24477932

  8. Bicervical Normal Uterus with Normal Vagina

    PubMed Central

    Okeke, CE; Anele, TI; Onyejelam, CC

    2014-01-01

    This is a report of the form of uterine anomaly involving a dual cervical canal in a side-by-side disposition with normal uterine cavity and normal vagina. It portrays a form of congenital uterine anomaly not explicable by the existing classical theory of mullerian anomalies. However, there has been a proposed reclassification of mullerian anomalies, which includes this type of anomaly under Type IIIc. The patient was a 31-year-old woman being managed for “secondary infertility.” To report a case of uterine anomaly that is not explicable by the existing classical theory of mullerian anomalies. To the best of our knowledge, only few cases of bicervical normal uterus with normal vagina exist in the literature; one of the cases had an anterior-posterior disposition. This form of uterine abnormality is not explicable by the existing classical theory of mullerian anomalies and suggests that a complex interplay of events beyond the classical postulate gives rise to the female genital tract. PMID:25364608

  9. SGC tests for influence of material composition on compaction characteristic of asphalt mixtures.

    PubMed

    Chen, Qun; Li, Yuzhi

    2013-01-01

    Compaction characteristic of the surface layer asphalt mixture (13-type gradation mixture) was studied using Superpave gyratory compactor (SGC) simulative compaction tests. Based on analysis of densification curve of gyratory compaction, influence rules of the contents of mineral aggregates of all sizes and asphalt on compaction characteristic of asphalt mixtures were obtained. SGC Tests show that, for the mixture with a bigger content of asphalt, its density increases faster, that there is an optimal amount of fine aggregates for optimal compaction and that an appropriate amount of mineral powder will improve workability of mixtures, but overmuch mineral powder will make mixtures dry and hard. Conclusions based on SGC tests can provide basis for how to adjust material composition for improving compaction performance of asphalt mixtures, and for the designed asphalt mixture, its compaction performance can be predicted through these conclusions, which also contributes to the choice of compaction schemes. PMID:23818830

  10. SGC Tests for Influence of Material Composition on Compaction Characteristic of Asphalt Mixtures

    PubMed Central

    Chen, Qun

    2013-01-01

    Compaction characteristic of the surface layer asphalt mixture (13-type gradation mixture) was studied using Superpave gyratory compactor (SGC) simulative compaction tests. Based on analysis of densification curve of gyratory compaction, influence rules of the contents of mineral aggregates of all sizes and asphalt on compaction characteristic of asphalt mixtures were obtained. SGC Tests show that, for the mixture with a bigger content of asphalt, its density increases faster, that there is an optimal amount of fine aggregates for optimal compaction and that an appropriate amount of mineral powder will improve workability of mixtures, but overmuch mineral powder will make mixtures dry and hard. Conclusions based on SGC tests can provide basis for how to adjust material composition for improving compaction performance of asphalt mixtures, and for the designed asphalt mixture, its compaction performance can be predicted through these conclusions, which also contributes to the choice of compaction schemes. PMID:23818830

  11. Reentrant network formation in patchy colloidal mixtures under gravity

    NASA Astrophysics Data System (ADS)

    de las Heras, Daniel; Treffenstädt, Lucas L.; Schmidt, Matthias

    2016-03-01

    We study a two-dimensional binary mixture of patchy colloids in sedimentation-diffusion equilibrium using Monte Carlo simulation and Wertheim's theory. By tuning the buoyant masses of the colloids we can control the gravity-induced sequence of fluid stacks of differing density and percolation properties. We find complex stacking sequences with up to four layers and reentrant network formation, consistently in simulations and theoretically using only the bulk phase diagram as input. Our theory applies to general patchy colloidal mixtures and is relevant to understanding experiments under gravity.

  12. Pycnonuclear reaction rates for binary ionic mixtures

    NASA Technical Reports Server (NTRS)

    Ichimaru, S.; Ogata, S.; Van Horn, H. M.

    1992-01-01

    Through a combination of compositional scaling arguments and examinations of Monte Carlo simulation results for the interparticle separations in binary-ionic mixture (BIM) solids, we have derived parameterized expressions for the BIM pycnonuclear rates as generalizations of those in one-component solids obtained previously by Salpeter and Van Horn and by Ogata et al. We have thereby discovered a catalyzing effect of the heavier elements, which enhances the rates of reactions among the lighter elements when the charge ratio exceeds a critical value of approximately 2.3.

  13. Multinomial mixture model with heterogeneous classification probabilities

    USGS Publications Warehouse

    Holland, M.D.; Gray, B.R.

    2011-01-01

    Royle and Link (Ecology 86(9):2505-2512, 2005) proposed an analytical method that allowed estimation of multinomial distribution parameters and classification probabilities from categorical data measured with error. While useful, we demonstrate algebraically and by simulations that this method yields biased multinomial parameter estimates when the probabilities of correct category classifications vary among sampling units. We address this shortcoming by treating these probabilities as logit-normal random variables within a Bayesian framework. We use Markov chain Monte Carlo to compute Bayes estimates from a simulated sample from the posterior distribution. Based on simulations, this elaborated Royle-Link model yields nearly unbiased estimates of multinomial and correct classification probability estimates when classification probabilities are allowed to vary according to the normal distribution on the logit scale or according to the Beta distribution. The method is illustrated using categorical submersed aquatic vegetation data. ?? 2010 Springer Science+Business Media, LLC.

  14. Environmental complex mixture toxicity assessment.

    PubMed Central

    Gardner, H S; Brennan, L M; Toussaint, M W; Rosencrance, A B; Boncavage-Hennessey, E M; Wolfe, M J

    1998-01-01

    Trichloroethylene (TCE) was found as a contaminant in the well supplying water to an aquatic testing laboratory. The groundwater was routinely screened by a commercial laboratory for volatile and semivolatile compounds, metals, herbicides, pesticides, and polychlorinated biphenyls using U.S. Environmental Protection Agency methods. Although TCE was the only reportable peak on the gas chromatograph, with average concentrations of 0.200 mg/l, other small peaks were also present, indicating the possibility that the contamination was not limited to TCE alone. A chronic 6-month carcinogenicity assay was conducted on-site in a biomonitoring trailer, using the Japanese medaka fish (Oryzias latipes) in an initiation-promotion protocol, with diethylnitrosamine (DEN) as the initiator and the TCE-contaminated groundwater as a promoter. Study results indicated no evidence of carcinogenic potential of the groundwater without initiation. There was, however, a tumor-promotional effect of the groundwater after DEN initiation. A follow-up laboratory study was conducted using reagent grade TCE added to carbon-filtered groundwater to simulate TCE concentrations comparable to those found in the contaminated groundwater. Study results indicated no promotional effects of TCE. These studies emphasize the necessity for on-site bioassays to assess potential environmental hazards. In this instance, chemical analysis of the groundwater identified TCE as the only reportable contaminant, but other compounds present below reportable limits were noted and may have had a synergistic effect on tumor promotion observed with the groundwater exposure. Laboratory toxicity testing of single compounds can produce toxicity data specific to that compound for that species but cannot take into account the possible toxic effects of mixtures of compounds. Images Figure 2 PMID:9860885

  15. Personal Exposure to Mixtures of Volatile Organic Compounds: Modeling and Further Analysis of the RIOPA Data

    PubMed Central

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

    2015-01-01

    known to affect VOC exposures, many personal, environmental, and socioeconomic determinants remain to be identified, and the significance and applicability of the determinants reported in the literature are uncertain. To help answer these unresolved questions and overcome limitations of previous analyses, this project used several novel and powerful statistical modeling and analysis techniques and two large data sets. The overall objectives of this project were (1) to identify and characterize exposure distributions (including extreme values), (2) evaluate mixtures (including dependencies), and (3) identify determinants of VOC exposure. METHODS VOC data were drawn from two large data sets: the Relationships of Indoor, Outdoor, and Personal Air (RIOPA) study (1999–2001) and the National Health and Nutrition Examination Survey (NHANES; 1999–2000). The RIOPA study used a convenience sample to collect outdoor, indoor, and personal exposure measurements in three cities (Elizabeth, NJ; Houston, TX; Los Angeles, CA). In each city, approximately 100 households with adults and children who did not smoke were sampled twice for 18 VOCs. In addition, information about 500 variables associated with exposure was collected. The NHANES used a nationally representative sample and included personal VOC measurements for 851 participants. NHANES sampled 10 VOCs in common with RIOPA. Both studies used similar sampling methods and study periods. Specific Aim 1 To estimate and model extreme value exposures, extreme value distribution models were fitted to the top 10% and 5% of VOC exposures. Health risks were estimated for individual VOCs and for three VOC mixtures. Simulated extreme value data sets, generated for each VOC and for fitted extreme value and lognormal distributions, were compared with measured concentrations (RIOPA observations) to evaluate each model’s goodness of fit. Mixture distributions were fitted with the conventional finite mixture of normal distributions and the

  16. Crowding in polymer-nanoparticle mixtures.

    PubMed

    Denton, Alan R

    2014-01-01

    The cell nucleus is a highly crowded environment, filled with a multicomponent, polydisperse mixture of biopolymers and nuclear bodies dispersed in a viscous solvent. With volume fractions approaching 20%, excluded-volume interactions play a key role in determining the structure, dynamics, and function of macromolecules in vivo. Under such constraints, the ensembles of macromolecular conformations can differ substantially from those prevailing in dilute solutions. Crowding thus can affect protein and RNA folding, conformational stability, and reaction kinetics, as well as phase stability of macromolecular mixtures. From the perspective of soft matter physics, this chapter reviews recent studies on crowding in polymer-nanoparticle mixtures, seeking to demonstrate the utility of simple physical models for addressing challenging issues in cell biology. The focus is on applications of free-volume theory and Monte Carlo simulation, based on geometrical models of polymers as fluctuating spheres or ellipsoids. Ideal polymer coils respond to hard-sphere crowding agents by compactifying, reducing their radius of gyration, and becoming more spherical. At sufficiently high concentrations, polymers and crowders phase-separate. The goal of this review is to identify universal principles governing macromolecular crowding and to establish a general framework for future explorations of more realistic models that may include nonsteric (e.g., electrostatic) interactions. PMID:24380592

  17. Statistical mechanical theory of fluid mixtures

    NASA Astrophysics Data System (ADS)

    Zhao, Yueqiang; Wu, Zhengming; Liu, Weiwei

    2014-01-01

    A general statistical mechanical theory of fluid mixtures (liquid mixtures and gas mixtures) is developed based on the statistical mechanical expression of chemical potential of components in the grand canonical ensemble, which gives some new relationships between thermodynamic quantities (equilibrium ratio Ki, separation factor α and activity coefficient γi) and ensemble average potential energy u for one molecule. The statistical mechanical expressions of separation factor α and activity coefficient γi derived in this work make the fluid phase equilibrium calculations can be performed by molecular simulation simply and efficiently, or by the statistical thermodynamic approach (based on the saturated-vapor pressure of pure substance) that does not need microscopic intermolecular pair potential functions. The physical meaning of activity coefficient γi in the liquid phase is discussed in detail from a viewpoint of molecular thermodynamics. The calculated Vapor-Liquid Equilibrium (VLE) properties of argon-methane, methanol-water and n-hexane-benzene systems by this model fit well with experimental data in references, which indicates that this model is accurate and reliable in the prediction of VLE properties for small, large and strongly associating molecules; furthermore the statistical mechanical expressions of separation factor α and activity coefficient γi have good compatibility with classical thermodynamic equations and quantum mechanical COSMO-SAC approach.

  18. Cubic-normal distribution

    NASA Astrophysics Data System (ADS)

    Peng, Gan Chew; Hin, Pooi Ah; Ho, C. K.

    2015-12-01

    The power-normal distribution given in Yeo and Johnson in year 2000 is a unimodal distribution with wide ranges of skewness and kurtosis. A shortcoming of the power-normal distribution is that the negative and positve parts of the underlying random variable have to be specified by two different expressions of the standard normal random variable. In this paper, we construct a new distribution, called the cubic-normal distribution, via a single polynomial expression in cubic root function. Apart from having the properties which are similar to those of the power-normal distribution, this cubic-normal distribution can be developed into a multivariate version which is more attractive from the theoretical and computational points of view.

  19. Kinematics of segregating granular mixtures in quasi-2D heaps

    NASA Astrophysics Data System (ADS)

    Fan, Yi; Umbanhowar, Paul; Ottino, Julio; Lueptow, Richard

    2012-11-01

    Segregation of granular mixtures of different sized particles in heap flow appears in a variety of contexts. Our recent experiments showed that when bi-disperse mixtures of different sized spherical particles fill a quasi-two dimensional (2D) silo, three different final heap configurations - stratified, segregated, and mixed - occur, depending on either 2D flow rate or heap rise velocity. However, since it is difficult to measure the kinematic details of the segregating granular mixtures in heap flow experimentally, the underlying mechanisms for how 2D flow rate or heap rise velocity influences final particle configurations have not been well understood. In this work, we use the discrete element method (DEM) to simulate heap flow of bi-disperse mixtures in experimental scale quasi-2D heaps. The final particle distributions in the simulations agree quantitatively with experiments. We measure several key kinematic properties of the segregating granular mixtures including the local flow rate, velocity, and flowing layer thickness. We correlate the characteristics of these kinematic properties with the local particle distributions of the mixtures. This provides new insights for understanding the mechanisms of segregation and stratification in heap flow including the linear decrease in flow rate and maximum velocity down the heap as well as the relatively constant flowing layer thickness along the length of the heap. Funded by Dow Chemical Co.

  20. High/variable mixture ratio O2/H2 engine

    NASA Technical Reports Server (NTRS)

    Adams, A.; Parsley, R. C.

    1988-01-01

    Vehicle/engine analysis studies have identified the High/Dual Mixture Ratio O2/H2 Engine cycle as a leading candidate for an advanced Single Stage to Orbit (SSTO) propulsion system. This cycle is designed to allow operation at a higher than normal O/F ratio of 12 during liftoff and then transition to a more optimum O/F ratio of 6 at altitude. While operation at high mixture ratios lowers specific impulse, the resultant high propellant bulk density and high power density combine to minimize the influence of atmospheric drag and low altitude gravitational forces. Transition to a lower mixture ratio at altitude then provides improved specific impulse relative to a single mixture ratio engine that must select a mixture ratio that is balanced for both low and high altitude operation. This combination of increased altitude specific impulse and high propellant bulk density more than offsets the compromised low altitude performance and results in an overall mission benefit. Two areas of technical concern relative to the execution of this dual mixture ratio cycle concept are addressed. First, actions required to transition from high to low mixture ratio are examined, including an assessment of the main chamber environment as the main chamber mixture ratio passes through stoichiometric. Secondly, two approaches to meet a requirement for high turbine power at high mixture ratio condition are examined. One approach uses high turbine temperature to produce the power and requires cooled turbines. The other approach incorporates an oxidizer-rich preburner to increase turbine work capability via increased turbine mass flow.

  1. Perspectives on Normalization.

    ERIC Educational Resources Information Center

    Thurman, S. Kenneth; Fiorelli, Joseph S.

    1979-01-01

    The paper discusses the principle of normalization for developmentally disabled persons from five viewpoints: empirical approaches, social integration, specialization and congregation, cultural norms, and prevention. (Author/CL)

  2. Evaluating differential effects using regression interactions and regression mixture models

    PubMed Central

    Van Horn, M. Lee; Jaki, Thomas; Masyn, Katherine; Howe, George; Feaster, Daniel J.; Lamont, Andrea E.; George, Melissa R. W.; Kim, Minjung

    2015-01-01

    Research increasingly emphasizes understanding differential effects. This paper focuses on understanding regression mixture models, a relatively new statistical methods for assessing differential effects by comparing results to using an interactive term in linear regression. The research questions which each model answers, their formulation, and their assumptions are compared using Monte Carlo simulations and real data analysis. The capabilities of regression mixture models are described and specific issues to be addressed when conducting regression mixtures are proposed. The paper aims to clarify the role that regression mixtures can take in the estimation of differential effects and increase awareness of the benefits and potential pitfalls of this approach. Regression mixture models are shown to be a potentially effective exploratory method for finding differential effects when these effects can be defined by a small number of classes of respondents who share a typical relationship between a predictor and an outcome. It is also shown that the comparison between regression mixture models and interactions becomes substantially more complex as the number of classes increases. It is argued that regression interactions are well suited for direct tests of specific hypotheses about differential effects and regression mixtures provide a useful approach for exploring effect heterogeneity given adequate samples and study design. PMID:26556903

  3. Explosive compaction of WC+Co mixture by axisymmetric scheme

    NASA Astrophysics Data System (ADS)

    Buzyurkin, A. E.; Kraus, E. I.; Lukyanov, Ya L.

    2015-11-01

    This paper is devoted to the problem of development and optimization of schemes for explosive compaction of mixtures of solid powder materials with metal bond. For this purpose, experiments were conducted on explosive compaction of mixtures of tungsten carbide (WC) and cobalt (Co) using a simple cylindrical compaction system. In addition, a numerical simulation of shock waves propagation in two-phase porous medium WC+Co was carried out. Based on experimental and numerical studies of shock wave propagation, the optimal modes of explosive compaction of two-phase powder media, representing mixtures of solid powder materials with metal bond, were found. It is shown that the most preferable compaction mode for obtaining a uniform durable compact of a mixture of powders WC+Co with ratio 9:1 by volume in axially symmetric scheme with central mandrel corresponds to the detonation velocity of 4.6 km/s followed by sintering.

  4. Permeation of aromatic solvent mixtures through nitrile protective gloves.

    PubMed

    Chao, Keh-Ping; Hsu, Ya-Ping; Chen, Su-Yi

    2008-05-30

    The permeation of binary and ternary mixtures of benzene, toluene, ethyl benzene and p-xylene through nitrile gloves were investigated using the ASTM F739 test cell. The more slowly permeating component of a mixture was accelerated to have a shorter breakthrough time than its pure form. The larger differences in solubility parameter between a solvent mixture and glove resulted in a lower permeation rate. Solubility parameter theory provides a potential approach to interpret the changes of permeation properties for BTEX mixtures through nitrile gloves. Using a one-dimensional diffusion model based on Fick's law, the permeation concentrations of ASTM F739 experiments were appropriately simulated by the estimated diffusion coefficient and solubility. This study will be a fundamental work for the risk assessment of the potential dermal exposure of workers wearing protective gloves. PMID:17977655

  5. Dynamic thermodiffusion model for binary liquid mixtures.

    PubMed

    Eslamian, Morteza; Saghir, M Ziad

    2009-07-01

    Following the nonequilibrium thermodynamics approach, we develop a dynamic model to emulate thermo-diffusion process and propose expressions for estimating the thermal diffusion factor in binary nonassociating liquid mixtures. Here, we correlate the net heat of transport in thermodiffusion with parameters, such as the mixture temperature and pressure, the size and shape of the molecules, and mobility of the components, because the molecules have to become activated before they can move. Based on this interpretation, the net heat of transport of each component can be somehow related to the viscosity and the activation energy of viscous flow of the same component defined in Eyring's reaction-rate theory [S. Glasstone, K. J. Laidler, and H. Eyring, (McGraw-Hill, New York, 1941)]. This modeling approach is different from that of Haase and Kempers, in which thermodiffusion is considered as a function of the thermostatic properties of the mixture such as enthalpy. In simulating thermodiffusion, by correlating the net heat of transport with the activation energy of viscous flow, effects of the above mentioned parameters are accounted for, to some extent of course. The model developed here along with Haase-Kempers and Drickamer-Firoozabadi models linked with the Peng-Robinson equation of sate are evaluated against the experimental data for several recent nonassociating binary mixtures at various temperatures, pressures, and concentrations. Although the model prediction is still not perfect, the model is simple and easy to use, physically justified, and predicts the experimental data very good and much better than the existing models. PMID:19658691

  6. Dynamic thermodiffusion model for binary liquid mixtures

    NASA Astrophysics Data System (ADS)

    Eslamian, Morteza; Saghir, M. Ziad

    2009-07-01

    Following the nonequilibrium thermodynamics approach, we develop a dynamic model to emulate thermo-diffusion process and propose expressions for estimating the thermal diffusion factor in binary nonassociating liquid mixtures. Here, we correlate the net heat of transport in thermodiffusion with parameters, such as the mixture temperature and pressure, the size and shape of the molecules, and mobility of the components, because the molecules have to become activated before they can move. Based on this interpretation, the net heat of transport of each component can be somehow related to the viscosity and the activation energy of viscous flow of the same component defined in Eyring’s reaction-rate theory [S. Glasstone, K. J. Laidler, and H. Eyring, The Theory of Rate Processes: The Kinetics of Chemical Reactions, Viscosity, Diffusion and Electrochemical Phenomena (McGraw-Hill, New York, 1941)]. This modeling approach is different from that of Haase and Kempers, in which thermodiffusion is considered as a function of the thermostatic properties of the mixture such as enthalpy. In simulating thermodiffusion, by correlating the net heat of transport with the activation energy of viscous flow, effects of the above mentioned parameters are accounted for, to some extent of course. The model developed here along with Haase-Kempers and Drickamer-Firoozabadi models linked with the Peng-Robinson equation of sate are evaluated against the experimental data for several recent nonassociating binary mixtures at various temperatures, pressures, and concentrations. Although the model prediction is still not perfect, the model is simple and easy to use, physically justified, and predicts the experimental data very good and much better than the existing models.

  7. Simulating Combustion

    NASA Astrophysics Data System (ADS)

    Merker, G.; Schwarz, C.; Stiesch, G.; Otto, F.

    The content spans from simple thermodynamics of the combustion engine to complex models for the description of the air/fuel mixture, ignition, combustion and pollutant formation considering the engine periphery of petrol and diesel engines. Thus the emphasis of the book is on the simulation models and how they are applicable for the development of modern combustion engines. Computers can be used as the engineers testbench following the rules and recommendations described here.

  8. Thermobaric investigations of coal mixtures

    SciTech Connect

    Kosinskii, V.A.

    1983-01-01

    The dynamics of the evolution of gas when coals of various types from the Donbass and binary and ternary mixtures of them are heated have been studied. The discrete nature of the evolution of gas has been established, the temperature intervals of which depend primarily on the ratio of the coals in the mixtures. The possibility of using the results obtained in determining rational schemes for the industrial processing of coals is suggested.

  9. Ionization coefficients in gas mixtures

    NASA Astrophysics Data System (ADS)

    Marić, D.; Šašić, O.; Jovanović, J.; Radmilović-Rađenović, M.; Petrović, Z. Lj.

    2007-03-01

    We have tested the application of the common E/N ( E—electric field, N—gas number density) or Wieland approximation [Van Brunt, R.J., 1987. Common parametrizations of electron transport, collision cross section, and dielectric strength data for binary gas mixtures. J. Appl. Phys. 61 (5), 1773-1787.] and the common mean energy (CME) combination of the data for pure gases to obtain ionization coefficients for mixtures. Test calculations were made for Ar-CH4, Ar-N2, He-Xe and CH4-N2 mixtures. Standard combination procedure gives poor results in general, due to the fact that the electron energy distribution is considerably different in mixtures and in individual gases at the same values of E/N. The CME method may be used for mixtures of gases with ionization coefficients that do not differ by more than two orders of magnitude which is better than any other technique that was proposed [Marić, D., Radmilović-Rađenović, M., Petrović, Z.Lj., 2005. On parametrization and mixture laws for electron ionization coefficients. Eur. Phys. J. D 35, 313-321.].

  10. Cascaded target normal sheath acceleration

    SciTech Connect

    Wang, W. P.; Shen, B. F.; Zhang, X. M.; Wang, X. F.; Xu, J. C.; Zhao, X. Y.; Yu, Y. H.; Yi, L. Q.; Shi, Y.; Zhang, L. G.; Xu, T. J.; Xu, Z. Z.

    2013-11-15

    A cascaded target normal sheath acceleration (TNSA) scheme is proposed to simultaneously increase energy and improve energy spread of a laser-produced mono-energetic proton beam. An optimum condition that uses the maximum sheath field to accelerate the center of the proton beam is theoretically found and verified by two-dimensional particle-in-cell simulations. An initial 10 MeV proton beam is accelerated to 21 MeV with energy spread decreased from 5% to 2% under the optimum condition during the process of the cascaded TNSA. The scheme opens a way to scale proton energy lineally with laser energy.

  11. Wavelength and energy dependent absorption of unconventional fuel mixtures

    NASA Astrophysics Data System (ADS)

    Khan, N.; Saleem, Z.; Mirza, A. A.

    2005-11-01

    Economic considerations of laser induced ignition over the normal electrical ignition of direct injected Compressed Natural Gas (CNG) engines has motivated automobile industry to go for extensive research on basic characteristics of leaner unconventional fuel mixtures to evaluate practical possibility of switching over to the emerging technologies. This paper briefly reviews the ongoing research activities on minimum ignition energy and power requirements of natural gas fuels and reports results of present laser air/CNG mixture absorption coefficient study. This study was arranged to determine the thermo-optical characteristics of high air/fuel ratio mixtures using laser techniques. We measured the absorption coefficient using four lasers of multiple wavelengths over a wide range of temperatures and pressures. The absorption coefficient of mixture was found to vary significantly over change of mixture temperature and probe laser wavelengths. The absorption coefficients of air/CNG mixtures were measured using 20 watts CW/pulsed CO2 laser at 10.6μm, Pulsed Nd:Yag laser at 1.06μm, 532 nm (2nd harmonic) and 4 mW CW HeNe laser at 645 nm and 580 nm for temperatures varying from 290 to 1000K using optical transmission loss technique.

  12. Modeling and analysis of personal exposures to VOC mixtures using copulas

    PubMed Central

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

    2014-01-01

    Environmental exposures typically involve mixtures of pollutants, which must be understood to evaluate cumulative risks, that is, the likelihood of adverse health effects arising from two or more chemicals. This study uses several powerful techniques to characterize dependency structures of mixture components in personal exposure measurements of volatile organic compounds (VOCs) with aims of advancing the understanding of environmental mixtures, improving the ability to model mixture components in a statistically valid manner, and demonstrating broadly applicable techniques. We first describe characteristics of mixtures and introduce several terms, including the mixture fraction which represents a mixture component's share of the total concentration of the mixture. Next, using VOC exposure data collected in the Relationship of Indoor Outdoor and Personal Air (RIOPA) study, mixtures are identified using positive matrix factorization (PMF) and by toxicological mode of action. Dependency structures of mixture components are examined using mixture fractions and modeled using copulas, which address dependencies of multiple variables across the entire distribution. Five candidate copulas (Gaussian, t, Gumbel, Clayton, and Frank) are evaluated, and the performance of fitted models was evaluated using simulation and mixture fractions. Cumulative cancer risks are calculated for mixtures, and results from copulas and multivariate lognormal models are compared to risks calculated using the observed data. Results obtained using the RIOPA dataset showed four VOC mixtures, representing gasoline vapor, vehicle exhaust, chlorinated solvents and disinfection by-products, and cleaning products and odorants. Often, a single compound dominated the mixture, however, mixture fractions were generally heterogeneous in that the VOC composition of the mixture changed with concentration. Three mixtures were identified by mode of action, representing VOCs associated with hematopoietic, liver

  13. Bayesian analysis of nonlinear mixed-effects mixture models for longitudinal data with heterogeneity and skewness.

    PubMed

    Lu, Xiaosun; Huang, Yangxin

    2014-07-20

    It is a common practice to analyze complex longitudinal data using nonlinear mixed-effects (NLME) models with normality assumption. The NLME models with normal distributions provide the most popular framework for modeling continuous longitudinal outcomes, assuming individuals are from a homogeneous population and relying on random-effects to accommodate inter-individual variation. However, the following two issues may standout: (i) normality assumption for model errors may cause lack of robustness and subsequently lead to invalid inference and unreasonable estimates, particularly, if the data exhibit skewness and (ii) a homogeneous population assumption may be unrealistically obscuring important features of between-subject and within-subject variations, which may result in unreliable modeling results. There has been relatively few studies concerning longitudinal data with both heterogeneity and skewness features. In the last two decades, the skew distributions have shown beneficial in dealing with asymmetric data in various applications. In this article, our objective is to address the simultaneous impact of both features arisen from longitudinal data by developing a flexible finite mixture of NLME models with skew distributions under Bayesian framework that allows estimates of both model parameters and class membership probabilities for longitudinal data. Simulation studies are conducted to assess the performance of the proposed models and methods, and a real example from an AIDS clinical trial illustrates the methodology by modeling the viral dynamics to compare potential models with different distribution specifications; the analysis results are reported. PMID:24623529

  14. Normal Functioning Family

    MedlinePlus

    ... Spread the Word Shop AAP Find a Pediatrician Family Life Medical Home Family Dynamics Adoption & Foster Care ... Español Text Size Email Print Share Normal Functioning Family Page Content Article Body Is there any way ...

  15. Normal pressure hydrocephalus

    MedlinePlus

    ... gait) is not normal. You may also have memory problems. Tests that may be done include: Lumbar puncture (spinal tap) with careful testing of walking before and after the spinal tap Head CT scan or MRI of the head

  16. Normality in Analytical Psychology

    PubMed Central

    Myers, Steve

    2013-01-01

    Although C.G. Jung’s interest in normality wavered throughout his career, it was one of the areas he identified in later life as worthy of further research. He began his career using a definition of normality which would have been the target of Foucault’s criticism, had Foucault chosen to review Jung’s work. However, Jung then evolved his thinking to a standpoint that was more aligned to Foucault’s own. Thereafter, the post Jungian concept of normality has remained relatively undeveloped by comparison with psychoanalysis and mainstream psychology. Jung’s disjecta membra on the subject suggest that, in contemporary analytical psychology, too much focus is placed on the process of individuation to the neglect of applications that consider collective processes. Also, there is potential for useful research and development into the nature of conflict between individuals and societies, and how normal people typically develop in relation to the spectrum between individuation and collectivity. PMID:25379262

  17. Normal Variants in Echocardiography.

    PubMed

    Sanchez, Daniel R; Bryg, Robert J

    2016-11-01

    Echocardiography is a powerful and convenient tool used routinely in the cardiac evaluation of many patients. Improved resolution and visualization of cardiac anatomy has led to the discovery of many normal variant structures that have no known pathologic consequence. Importantly, these findings may masquerade as pathology prompting unnecessary further evaluation at the expense of anxiety, cost, or potential harm. This review provides an updated and comprehensive collection of normal anatomic variants on both transthoracic and transesophageal imaging. PMID:27612473

  18. Variational Inference for Watson Mixture Model.

    PubMed

    Taghia, Jalil; Leijon, Arne

    2016-09-01

    This paper addresses modelling data using the Watson distribution. The Watson distribution is one of the simplest distributions for analyzing axially symmetric data. This distribution has gained some attention in recent years due to its modeling capability. However, its Bayesian inference is fairly understudied due to difficulty in handling the normalization factor. Recent development of Markov chain Monte Carlo (MCMC) sampling methods can be applied for this purpose. However, these methods can be prohibitively slow for practical applications. A deterministic alternative is provided by variational methods that convert inference problems into optimization problems. In this paper, we present a variational inference for Watson mixture models. First, the variational framework is used to side-step the intractability arising from the coupling of latent states and parameters. Second, the variational free energy is further lower bounded in order to avoid intractable moment computation. The proposed approach provides a lower bound on the log marginal likelihood and retains distributional information over all parameters. Moreover, we show that it can regulate its own complexity by pruning unnecessary mixture components while avoiding over-fitting. We discuss potential applications of the modeling with Watson distributions in the problem of blind source separation, and clustering gene expression data sets. PMID:26571512

  19. Spun Almost Normal Form

    NASA Astrophysics Data System (ADS)

    Paullin, Katherine L.

    Many of a 3-manifold's properties are determined by the surfaces they contain, and this knowledge leads to the foundation of decision algorithms for 3- manifolds. Popular work influencing the work of 3-manifold algorithms has it's roots in normal surface theory. In a triangulated 3-manifold, Haken and Kneser showed that we could put any incompressible surface into normal form. Expanding on those techniques, Rubinstein and Stocking later showed we could put any strongly irreducible surface into almost normal form. Walsh has more recently shown that in an ideal triangulation of a hyperbolic manifold many surfaces can be spun normalized. One unsolved problem in 3-manifold algorithms is studying the complexity of Lens Space Recognition. Spun almost normalization appears to be a part of solving this larger problem. In this dissertation, I will first discuss a nontraditional technique using graphs of equivalence classes of compressing disks that allows us to take a combinatorial approach to generalize the result of Walsh's to nonhyperbolic manifolds. Using that method, I'll also explore the conditions needed to show that a surface can be spun almost normalized.

  20. Thermal behavior of crumb-rubber modified asphalt concrete mixtures

    NASA Astrophysics Data System (ADS)

    Epps, Amy Louise

    Thermal cracking is one of the primary forms of distress in asphalt concrete pavements, resulting from either a single drop in temperature to an extreme low or from multiple temperature cycles above the fracture temperature of the asphalt-aggregate mixture. The first mode described is low temperature cracking; the second is thermal fatigue. The addition of crumb-rubber, manufactured from scrap tires, to the binder in asphalt concrete pavements has been suggested to minimize both types of thermal cracking. Four experiments were designed and completed to evaluate the thermal behavior of crumb-rubber modified (CRM) asphalt-aggregate mixtures. Modified and unmodified mixture response to thermal stresses was measured in four laboratory tests. The Thermal Stress Restrained Specimen Test (TSRST) and the Indirect Tensile Test (IDT) were used to compare mixture resistance to low temperature cracking. Modified mixtures showed improved performance, and cooling rate did not affect mixture resistance according to the statistical analysis. Therefore results from tests with faster rates can predict performance under slower field rates. In comparison, predicted fracture temperatures and stresses (IDT) were generally higher than measured values (TSRST). In addition, predicted fracture temperatures from binder test results demonstrated that binder testing alone is not sufficient to evaluate CRM mixtures. Thermal fatigue was explored in the third experiment using conventional load-induced fatigue tests with conditions selected to simulate daily temperature fluctuations. Test results indicated that thermal fatigue may contribute to transverse cracking in asphalt pavements. Both unmodified and modified mixtures had a finite capacity to withstand daily temperature fluctuations coupled with cold temperatures. Modified mixtures again exhibited improved performance. The fourth experiment examined fracture properties of modified and unmodified mixtures using a common fracture toughness test

  1. Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons

    SciTech Connect

    Lencka, M. ); Anderko, A. Polish Academy of Sciences, Warszawa )

    1993-03-01

    Recently, much attention has been focused on the production of environmentally acceptable refrigerants, which not only offer desirable physico-chemical properties, but do not deplete the ozone layer and do not cause the greenhouse effect. The production of such refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is indispensable to know the phase behavior of these mixtures. While the phase behavior of refrigerant mixtures can be adequately modeled in the absence of HF using standard thermodynamic techniques, drastically increases the complexity of the mixture because of its unusually strong association. The association of HF manifests itself in its significantly reduced gas-phase compressibility factor and the strong nonideality of mixtures containing HF and hydrocarbons or halocarbons. In this work, the authors develop an accurate, yet simple, association model for HF and compare it with simulation data. The model is combined with a simple equation of state to yield a closed-form expression that is applicable to both pure fluids and mixtures. In addition to representing the pure-component data for HF, the theory accurately predicts phase equilibria in HF + halocarbon systems.

  2. Physiological modeling and extrapolation of pharmacokinetic interactions from binary to more complex chemical mixtures.

    PubMed

    Krishnan, Kannan; Haddad, Sami; Béliveau, Martin; Tardif, Robert

    2002-12-01

    The available data on binary interactions are yet to be considered within the context of mixture risk assessment because of our inability to predict the effect of a third or a fourth chemical in the mixture on the interacting binary pairs. Physiologically based pharmacokinetic (PBPK) models represent a potentially useful framework for predicting the consequences of interactions in mixtures of increasing complexity. This article highlights the conceptual basis and validity of PBPK models for extrapolating the occurrence and magnitude of interactions from binary to more complex chemical mixtures. The methodology involves the development of PBPK models for all mixture components and interconnecting them at the level of the tissue where the interaction is occurring. Once all component models are interconnected at the binary level, the PBPK framework simulates the kinetics of all mixture components, accounting for the interactions occurring at various levels in more complex mixtures. This aspect was validated by comparing the simulations of a binary interaction-based PBPK model with experimental data on the inhalation kinetics of m-xylene, toluene, ethyl benzene, dichloromethane, and benzene in mixtures of varying composition and complexity. The ability to predict the kinetics of chemicals in complex mixtures by accounting for binary interactions alone within a PBPK model is a significant step toward the development of interaction-based risk assessment for chemical mixtures. PMID:12634130

  3. Using a multinomial tree model for detecting mixtures in perceptual detection

    PubMed Central

    Chechile, Richard A.

    2014-01-01

    In the area of memory research there have been two rival approaches for memory measurement—signal detection theory (SDT) and multinomial processing trees (MPT). Both approaches provide measures for the quality of the memory representation, and both approaches provide for corrections for response bias. In recent years there has been a strong case advanced for the MPT approach because of the finding of stochastic mixtures on both target-present and target-absent tests. In this paper a case is made that perceptual detection, like memory recognition, involves a mixture of processes that are readily represented as a MPT model. The Chechile (2004) 6P memory measurement model is modified in order to apply to the case of perceptual detection. This new MPT model is called the Perceptual Detection (PD) model. The properties of the PD model are developed, and the model is applied to some existing data of a radiologist examining CT scans. The PD model brings out novel features that were absent from a standard SDT analysis. Also the topic of optimal parameter estimation on an individual-observer basis is explored with Monte Carlo simulations. These simulations reveal that the mean of the Bayesian posterior distribution is a more accurate estimator than the corresponding maximum likelihood estimator (MLE). Monte Carlo simulations also indicate that model estimates based on only the data from an individual observer can be improved upon (in the sense of being more accurate) by an adjustment that takes into account the parameter estimate based on the data pooled across all the observers. The adjustment of the estimate for an individual is discussed as an analogous statistical effect to the improvement over the individual MLE demonstrated by the James–Stein shrinkage estimator in the case of the multiple-group normal model. PMID:25018741

  4. Effect of the NACA Injection Impeller on the Mixture Distribution of a Double-row Radial Aircraft Engine

    NASA Technical Reports Server (NTRS)

    Marble, Frank E.; Ritter, William K.; Miller, Mahlon A.

    1946-01-01

    For the normal range of engine power the impeller provided marked improvement over the standard spray-bar injection system. Mixture distribution at cruising was excellent, maximum cylinder temperatures were reduced about 30 degrees F, and general temperature distribution was improved. The uniform mixture distribution restored the normal response of cylinder temperature to mixture enrichment and it reduced the possibility of carburetor icing, while no serious loss in supercharger pressure rise resulted from injection of fuel near the impeller outlet. The injection impeller also furnished a convenient means of adding water to the charge mixture for internal cooling.

  5. Landfilling ash/sludge mixtures

    SciTech Connect

    Benoit, J.; Eighmy, T.T.; Crannell, B.S.

    1999-10-01

    The geotechnical properties of a mixture of municipal solid waste incinerator bottom ash and municipal wastewater treatment plant sludge was investigated for a proposed ash/sludge secure landfill. The components as well as mixtures ranging from 10:1 to 5:1 (ash:sludge, by volume) were evaluated, where appropriate, for a number of geotechnical index and mechanical properties including particle size, water content, specific gravity, density-moisture relationships, shear strength, and compressibility. The results from a compactibility study and stability analysis of the proposed landfill were used to help approve a landfill codisposal concept; a full-scale facility was constructed and is currently operating successfully.

  6. Estimating proportions of materials using mixture models

    NASA Technical Reports Server (NTRS)

    Heydorn, R. P.; Basu, R.

    1983-01-01

    An approach to proportion estimation based on the notion of a mixture model, appropriate parametric forms for a mixture model that appears to fit observed remotely sensed data, methods for estimating the parameters in these models, methods for labelling proportion determination from the mixture model, and methods which use the mixture model estimates as auxiliary variable values in some proportion estimation schemes are addressed.

  7. Stochastic downscaling of precipitation with neural network conditional mixture models

    NASA Astrophysics Data System (ADS)

    Carreau, Julie; Vrac, Mathieu

    2011-10-01

    We present a new class of stochastic downscaling models, the conditional mixture models (CMMs), which builds on neural network models. CMMs are mixture models whose parameters are functions of predictor variables. These functions are implemented with a one-layer feed-forward neural network. By combining the approximation capabilities of mixtures and neural networks, CMMs can, in principle, represent arbitrary conditional distributions. We evaluate the CMMs at downscaling precipitation data at three stations in the French Mediterranean region. A discrete (Dirac) component is included in the mixture to handle the "no-rain" events. Positive rainfall is modeled with a mixture of continuous densities, which can be either Gaussian, log-normal, or hybrid Pareto (an extension of the generalized Pareto). CMMs are stochastic weather generators in the sense that they provide a model for the conditional density of local variables given large-scale information. In this study, we did not look for the most appropriate set of predictors, and we settled for a decent set as the basis to compare the downscaling models. The set of predictors includes the National Centers for Environmental Prediction/National Center for Atmospheric Research (NCEP/NCAR) reanalyses sea level pressure fields on a 6 × 6 grid cell region surrounding the stations plus three date variables. We compare the three distribution families of CMMs with a simpler benchmark model, which is more common in the downscaling community. The difference between the benchmark model and CMMs is that positive rainfall is modeled with a single Gamma distribution. The results show that CMM with hybrid Pareto components outperforms both the CMM with Gaussian components and the benchmark model in terms of log-likelihood. However, there is no significant difference with the log-normal CMM. In general, the additional flexibility of mixture models, as opposed to using a single distribution, allows us to better represent the

  8. Cortical sulci recognition and spatial normalization.

    PubMed

    Perrot, Matthieu; Rivière, Denis; Mangin, Jean-François

    2011-08-01

    Brain mapping techniques pair similar anatomical information across individuals. In this context, spatial normalization is mainly used to reduce inter-subject differences to improve comparisons. These techniques may benefit from anatomically identified landmarks useful to drive the registration. Automatic labeling, classification or segmentation techniques provide such labels. Most of these approaches depend strongly on normalization, as much as normalization depends on landmark accuracy. We propose in this paper a coherent Bayesian framework to automatically identify approximately 60 sulcal labels per hemisphere based on a probabilistic atlas (a mixture of spam models: Statistical Probabilistic Anatomy Map) estimating simultaneously normalization parameters. This way, the labelization method provides also with no extra computational costs a new automatically constrained registration of sulcal structures. We have limited our study to global affine and piecewise affine registration. The suggested global affine approach outperforms significantly standard affine intensity-based normalization techniques in term of sulci alignments. Further, by combining global and local joint labeling, a final mean recognition rate of 86% has been obtained with much more reliable labeling posterior probabilities. The different methods described in this paper have been integrated since the release version 3.2.1 of the BrainVISA software platform (Riviére et al., 2009). PMID:21441062

  9. Density functional for ternary non-additive hard sphere mixtures.

    PubMed

    Schmidt, Matthias

    2011-10-19

    Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the previously given theory for binary non-additive mixtures. The diagrammatic structure of the spatial integrals in both functionals is of star-like (or tree-like) topology. The ternary diagrams possess a higher degree of complexity than the binary diagrams. Results for partial pair correlation functions, obtained via the Ornstein-Zernike route from the second functional derivatives of the excess free energy functional, agree well with Monte Carlo simulation data. PMID:21946780

  10. Quantum demixing in binary mixtures of dipolar bosons

    SciTech Connect

    Jain, Piyush; Boninsegni, Massimo

    2011-02-15

    Quantum Monte Carlo simulations of a two-component Bose mixture of trapped dipolar atoms of identical masses and dipole moments, provide numerical evidence of demixing at low finite temperatures. Demixing occurs as a consequence of quantum statistics, which results in an effective attraction between like bosons. Spatial separation of two components takes place at low temperature with the onset of long exchanges of identical particles, underlying Bose-Einstein condensation of both components. Conversely, at higher temperature the system is miscible due to the entropy of mixing. Exchanges are also found to enhance demixing in the case of mixtures of nonidentical and distinguishable species.

  11. Solidification of radioactive waste in a cement/lime mixture

    SciTech Connect

    Zhou, H.; Colombo, P.

    1984-01-01

    The suitability of a cement/lime mixture for use as a solidification agent for different types of wastes was investigated. This work includes studies directed towards determining the wasted/binder compositional field over which successful solidification occurs with various wastes and the measurement of some of the waste from properties relevant to evaluating the potential for the release of radionuclides to the environment. In this study, four types of low-level radioactive wastes were simulated for incorporation into a cement/lime mixture. These were boric acid waste, sodium sulfate wastes, aion exchange resins and incinerator ash. 7 references, 3 figures, 2 tables.

  12. Sliding-surface-liquefaction of sand-dry ice mixture and submarine landslides

    NASA Astrophysics Data System (ADS)

    Fukuoka, H.; Tsukui, A.

    2010-12-01

    In the historic records of off-shore mega-earthquakes along the subduction zone offshore Japan, there are a lot of witnesses about large-scale burning of flammable gas possibly ejected from sea floor. This gas was supposed to be the dissolved methane hydrates (MH), which have been found in the soundings of IODP and other oceanology projects. Since the vast distribution of the BSR in the continental margins, a lot of papers have been published which pointed out the possibilities of that gasification of those hydrates could have triggered gigantic submarine landslides. Global warming or large earthquake or magma intrusion may trigger extremely deep gigantic landslides in continental margins that which could cause catastrophic tsunami. However, recent triaxial compression tests on artificially prepared sand-MH-mixture samples revealed that the they have slightly higher strength than the ones of only sands and MH’s endothermal characteristics may resist against accelerating shear and large-displacement landslides as well. While, the stress-controlled undrained ring shear apparatuses have been developed by Sassa and Fukuoka at Disaster Prevention Research Institute, Kyoto University to reproduce subaerial landslides induced by earthquakes and rainfalls. Using the apparatuses, they found localized liquefaction phenomenon along the deep saturated potential sliding surface due to excess pore pressure generation during the grain crushing induced bulk volume change. This phenomenon was named as “sliding surface liquefaction.” Similar sudden large pore pressure generation was observed in pore pressure control test simulating rain-induced landslides. In this paper, authors examined the shear behavior of the dry sand-dry ice mixture under constant normal stress and shear speed control tests using the latest ring shear apparatus. Sample was mixture of silica sands and dry-ice pellets (frozen carbon-dioxide). Those mixtures are often used for studying the mechanism of the

  13. Phase equilibria and self-organizing behavior of side-chain liquid crystalline polymer mixtures

    NASA Astrophysics Data System (ADS)

    Chiu, Hao-Wen

    1998-12-01

    Phenomenological models for elucidating phase diagrams of binary smectic-A mixtures, polymer/smectic-A mixtures, induced smectic in nematic mixtures, and nematic/smectic mixtures have been proposed on the basis of the combination of the Flory-Huggins (FH) free energy of isotropic mixing and Maier-Saupe-McMillan (MSM) free energy for nematic/smectic ordering. The nematic and smectic order parameters have been coupled through the normalized partition and the orientation distribution functions. Flory-Huggins interaction parameter (chi) for isotropic mixing and the coupling term involving the nematic interaction parameter (nu) and the McMillan smectic interaction parameter (alpha) for phase transitions of liquid crystals have been incorporated in the calculation. The predictive capability of the combined FH/MSM theory has been demonstrated by testing with reported phase diagrams. Dynamics of phase separation and morphology development in mixtures of a nematic liquid crystal and a polymer due to thermal quenching have been investigated theoretically in comparison with experimental results. In the proposed model, the combined free energy densities of Flory-Huggins theory for isotropic mixing and Maier-Saupe (MS) theory for nematic ordering have been incorporated into the time-dependent Ginzburg-Landau equation (TDGL, type C). The temporal evolution of the structure factor and the emergence of phase separated liquid crystal (LC) domains have been simulated on the basis of an explicit central difference method based on a square lattice with a periodic boundary condition. Of particular interest is the observed plateau (or inflection) region in the growth dynamic curve, which may be attributed to the breakdown of the interconnected domains caused by the nematic ordering. The emergence of LC domains during polymerization induced phase separation in a polymer dispersed liquid crystal (PDLC) has been solved numerically by incorporating the reaction kinetics into the TDGL

  14. Transport and radiation in complex LTE mixtures

    NASA Astrophysics Data System (ADS)

    Janssen, Jesper; Peerenboom, Kim; Suijker, Jos; Gnybida, Mykhailo; van Dijk, Jan

    2014-10-01

    Complex LTE mixtures are for example encountered in re-entry, welding, spraying and lighting. These mixtures typically contain a rich chemistry in combination with large temperature gradients. LTE conditions are also interesting because they can aid in the validation of NLTE algorithms. An example is the calculation of transport properties. In this work a mercury free high intensity discharge lamp is considered. The investigation focusses on using salts like InI or SnI as a buffer species. By using these species a dominant background gas like mercury is no longer present. As a consequence the diffusion algorithms based on Fick's law are no longer applicable and the Stefan-Maxwell equations must be solved. This system of equations is modified with conservation rules to set a coldspot pressure for saturated species and enforce the mass dosage for unsaturated species. The radiative energy transport is taken into account by raytracing. Quantum mechanical simulations have been used to calculate the potential curves and the transition dipole moments for indium with iodine and tin with iodine. The results of these calculations have been used to predict the quasistatic broadening by iodine. The work was supported by the project SCHELP from the Belgium IWT (Project Number 110003) and the CATRENE SEEL Project (CA502).

  15. A radiation damage repair model for normal tissues

    NASA Astrophysics Data System (ADS)

    Partridge, Mike

    2008-07-01

    A cellular Monte Carlo model describing radiation damage and repair in normal epithelial tissues is presented. The deliberately simplified model includes cell cycling, cell motility and radiation damage response (cell cycle arrest and cell death) only. Results demonstrate that the model produces a stable equilibrium system for mean cell cycle times in the range 24-96 h. Simulated irradiation of these stable equilibrium systems produced a range of responses that are shown to be consistent with experimental and clinical observation, including (i) re-epithelialization of radiation-induced lesions by a mixture of cell migration into the wound and repopulation at the periphery; (ii) observed radiosensitivity that is quantitatively consistent with both rate of induction of irreparable DNA lesions and, independently, with the observed acute oral and pharyngeal mucosal reactions to radiotherapy; (iii) an observed time between irradiation and maximum toxicity that is consistent with experimental data for skin; (iv) quantitatively accurate predictions of low-dose hyper-radiosensitivity; (v) Gomperzian repopulation for very small lesions (~2000 cells) and (vi) a linear rate of re-epithelialization of 5-10 µm h-1 for large lesions (>15 000 cells).

  16. Normals to a Parabola

    ERIC Educational Resources Information Center

    Srinivasan, V. K.

    2013-01-01

    Given a parabola in the standard form y[superscript 2] = 4ax, corresponding to three points on the parabola, such that the normals at these three points P, Q, R concur at a point M = (h, k), the equation of the circumscribing circle through the three points P, Q, and R provides a tremendous opportunity to illustrate "The Art of Algebraic…

  17. Document Length Normalization.

    ERIC Educational Resources Information Center

    Singhal, Amit; And Others

    1996-01-01

    Describes a study that investigated document retrieval relevance based on document length in an experimental text collection. Topics include term weighting and document ranking, retrieval strategies such as the vector-space cosine match, and a modified technique called the pivoted cosine normalization. (LRW)

  18. Normal Birth: Two Stories

    PubMed Central

    Scaer, Roberta M.

    2002-01-01

    The author shares two stories: one of a normal birth that took place in a hospital with a nurse-midwife in attendance and another of a home birth unexpectedly shared by many colleagues. Both are told with the goal to inform, inspire, and educate. PMID:17273292

  19. Normal Psychosexual Development

    ERIC Educational Resources Information Center

    Rutter, Michael

    1971-01-01

    Normal sexual development is reviewed with respect to physical maturation, sexual interests, sex drive", psychosexual competence and maturity, gender role, object choice, children's concepts of sexual differences, sex role preference and standards, and psychosexual stages. Biologic, psychoanalytic and psychosocial theories are briefly considered.…

  20. Thermodynamic properties and diffusion of water + methane binary mixtures

    SciTech Connect

    Shvab, I.; Sadus, Richard J.

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298–650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methane concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions.

  1. Viscosity minima in binary mixtures of ionic liquids + molecular solvents.

    PubMed

    Tariq, M; Shimizu, K; Esperança, J M S S; Canongia Lopes, J N; Rebelo, L P N

    2015-05-28

    The viscosity (η) of four binary mixtures (ionic liquids plus molecular solvents, ILs+MSs) was measured in the 283.15 < T/K < 363.15 temperature range. Different IL/MS combinations were selected in such a way that the corresponding η(T) functions exhibit crossover temperatures at which both pure components present identical viscosity values. Consequently, most of the obtained mixture isotherms, η(x), exhibit clear viscosity minima in the studied T-x range. The results are interpreted using auxiliary molecular dynamics (MD) simulation data in order to correlate the observed η(T,x) trends with the interactions in each mixture, including the balance between electrostatic forces and hydrogen bonding. PMID:25933136

  2. Thermodynamic properties and diffusion of water + methane binary mixtures.

    PubMed

    Shvab, I; Sadus, Richard J

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298-650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methane concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions. PMID:24628180

  3. Chemical kinetic modeling of component mixtures relevant to gasoline

    SciTech Connect

    Mehl, M; Curran, H J; Pitz, W J; Westbrook, C K

    2009-02-13

    Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. It is generally agreed that their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. In this work, a recently revised version of the kinetic model by the authors is used to analyze the combustion behavior of several components relevant to gasoline surrogate formulation. Particular attention is devoted to linear and branched saturated hydrocarbons (PRF mixtures), olefins (1-hexene) and aromatics (toluene). Model predictions for pure components, binary mixtures and multi-component gasoline surrogates are compared with recent experimental information collected in rapid compression machine, shock tube and jet stirred reactors covering a wide range of conditions pertinent to internal combustion engines. Simulation results are discussed focusing attention on the mixing effects of the fuel components.

  4. Composition measurements of binary mixture droplets by rainbow refractometry

    SciTech Connect

    Wilms, J.; Weigand, B

    2007-04-10

    So far, refractive index measurements by rainbow refractometry have been used to determine the temperature of single droplets and ensembles of droplets. Rainbow refractometry is, for the first time, to the best of our knowledge, applied to measure composition histories of evaporating, binary mixture droplets. An evaluation method is presented that makes use of Airy theory and the simultaneous size measurement by Mie scattering imaging. The method further includes an empirical correction function for a certain diameter and refractive index range. The measurement uncertainty was investigated by numerical simulations with Lorenz-Mie theory. For the experiments, an optical levitation setup was used allowing for long measurement periods. Temperature measurements of single-component droplets at different temperature levels are shown to demonstrate the accuracy of rainbow refractometry. Measurements of size and composition histories of binary mixture droplets are presented for two different mixtures. Experimental results show good agreement with numerical results using a rapid-mixing model.

  5. Normal-reflection image

    SciTech Connect

    Huang, L.; Fehler, Michael C.

    2003-01-01

    Common-angle wave-equation migration using the double-square-root is generally less accurate than the common-shot migration because the wavefield continuation equation for thc former involves additional approximations compared to that for the latter. We present a common-angle wave-equation migration that has the same accuracy as common-shot wave-equation migration. An image obtained from common-angle migration is a four- to five-dimensional output volume for 3D cases. We propose a normal-reflection imaging condition for common-angle migration to produce a 3D output volume for 3D migration. The image is closely related to the normal-reflection coefficients at interfaces. This imaging condition will allow amplitude-preserving migration to generate an image with clear physical meaning.

  6. Normal and Malignant Megakaryopoiesis

    PubMed Central

    Wen, Qiang; Goldenson, Benjamin; Crispino, John D.

    2016-01-01

    Megakaryopoiesis is the process by which bone marrow progenitor cells develop into mature megakaryocytes (MKs), which in turn produce platelets required for normal hemostasis. Over the past decade, the molecular mechanisms that contribute to MK development and differentiation have begun to be elucidated. In this review, we provide an overview of megakaryopoiesis and summarize the latest developments in this field. Specially, we focus on polyploidization, a unique form of the cell cycle that allows MKs to increase their DNA content, and the genes that regulate this process. In addition, since megakaryocytes play an important role in the pathogenesis of acute megakaryocytic leukemia (AMKL) and a subset of myeloproliferative neoplasms (MPNs), including essential thrombocythemia (ET) and primary myelofibrosis (PMF), we discuss the biology and genetics of these disorders. We anticipate that an increased understanding of normal megakaryocyte differentiation will provide new insights into novel therapeutic approaches that will directly benefit patients. PMID:22018018

  7. Thermodynamic properties of model CdTe/CdSe mixtures

    SciTech Connect

    van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; Martin, James E.

    2015-02-20

    We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation from ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.

  8. Thermodynamic properties of model CdTe/CdSe mixtures

    DOE PAGESBeta

    van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; Martin, James E.

    2015-02-20

    We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation frommore » ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.« less

  9. Spinodal decomposition in binary mixtures

    NASA Astrophysics Data System (ADS)

    Mauri, Roberto; Shinnar, Reuel; Triantafyllou, George

    1996-03-01

    We study the early stage of the phase separation of a binary mixture far from its critical point of demixing. Whenever the mixture of two mutually repulsive species is quenched to a temperature below its critical point of miscibility, the effect of the enthalpic repulsive force prevails upon the entropic tendency to mix, so that the system eventually separates itno two coexisting phases. We have developed a highly nonlinear model, in close analogy with the linear theory of Cahn and Hilliard, where a generalized free energy is defined in terms of two parameters ψ and a, the first describing the equilibrium composition of the two phases, ad the second denoting a characteristic length scale that is inversely proportional to the equilibrium surface tension. The linear stability analysis predicts that any perturbation of the initial mixture composition with wave number k smaller than √2ψ /a will grow exponentially in time, with a maximum growth corresponding to kmax= √ψ /a. A numerical solution of the equation shows that nonlinear effects saturate the exponential growth, and that the concentraiton distribution tends to a steady state, peroidic profile with wavelength λ=2πa/ √ψ corresponding to the fastest growing mode of the linear regime. The main result of our theoretical model is that this steady state does not depend on the form of the initial perturbation to the homogeneous composition profile.

  10. Analysis of gamma-ray burst duration distribution using mixtures of skewed distributions

    NASA Astrophysics Data System (ADS)

    Tarnopolski, M.

    2016-05-01

    Two classes of gamma-ray bursts (GRBs) have been confidently identified thus far and are prescribed to different physical scenarios - neutron star-neutron star or neutron star-black hole mergers, and collapse of massive stars, for short and long GRBs, respectively. A third, intermediate in duration class, was suggested to be present in previous catalogues, such as Burst Alert and Transient Source Explorer (BATSE) and Swift, based on statistical tests regarding a mixture of two or three lognormal distributions of T90. However, this might possibly not be an adequate model. This paper investigates whether the distributions of log T90 from BATSE, Swift, and Fermi are described better by a mixture of skewed distributions rather than standard Gaussians. Mixtures of standard normal, skew-normal, sinh-arcsinh and alpha-skew-normal distributions are fitted using a maximum likelihood method. The preferred model is chosen based on the Akaike information criterion. It is found that mixtures of two skew-normal or two sinh-arcsinh distributions are more likely to describe the observed duration distribution of Fermi than a mixture of three standard Gaussians, and that mixtures of two sinh-arcsinh or two skew-normal distributions are models competing with the conventional three-Gaussian in the case of BATSE and Swift. Based on statistical reasoning, and it is shown that other phenomenological models may describe the observed Fermi, BATSE, and Swift duration distributions at least as well as a mixture of standard normal distributions, and the existence of a third (intermediate) class of GRBs in Fermi data is rejected.

  11. Variable mixture ratio performance through nitrogen augmentation

    NASA Technical Reports Server (NTRS)

    Beichel, R.; Obrien, C. J.; Bair, E. K.

    1988-01-01

    High/variable mixture ratio O2/H2 candidate engine cycles are examined for earth-to-orbit vehicle application. Engine performance and power balance information are presented for the candidate cycles relative to chamber pressure, bulk density, and mixture ratio. Included in the cycle screening are concepts where a third fluid (liquid nitrogen) is used to achieve a variable mixture ratio over the trajectory from liftoff to earth orbit. The third fluid cycles offer a very low risk, fully reusable, low operation cost alternative to high/variable mixture ratio bipropellant cycles. Variable mixture ratio engines with extendible nozzle are slightly lower performing than a single mixture ratio engine (MR = 7:1) with extendible nozzle. Dual expander engines (MR = 7:1) have slightly better performance than the single mixture ratio engine. Dual fuel dual expander engines offer a 16 percent improvement over the single mixture ratio engine.

  12. Uncertainty in Mixtures and Cumulative Risk Assessment

    EPA Science Inventory

    Humans and environmental species are rarely exposed to single chemicals. These chemicals typically affect multiple tissues through multiple modes of action, which may depend on the dose. Mixtures risk assessment may employ dose response information from the mixture of interest,...

  13. Separating Dust Mixtures and Other External Aerosol Mixtures Using Airborne High Spectral Resolution Lidar Data

    NASA Astrophysics Data System (ADS)

    Burton, S. P.; Ferrare, R. A.; Vaughan, M.; Hostetler, C. A.; Rogers, R. R.; Hair, J. W.; Cook, A. L.; Harper, D. B.

    2013-12-01

    Knowledge of aerosol type is important for source attribution and for determining the magnitude and assessing the consequences of aerosol radiative forcing. The NASA Langley Research Center airborne High Spectral Resolution Lidar (HSRL-1) has acquired considerable datasets of both aerosol extensive parameters (e.g. aerosol optical depth) and intensive parameters (e.g. aerosol depolarization ratio, lidar ratio) that can be used to infer aerosol type. An aerosol classification methodology has been used extensively to classify HSRL-1 aerosol measurements of different aerosol types including dust, smoke, urban pollution, and marine aerosol. However, atmospheric aerosol is frequently not a single pure type, but instead occurs as a mixture of types, and this mixing affects the optical and radiative properties of the aerosol. Here we present a comprehensive and unified set of rules for characterizing external mixtures using several key aerosol intensive parameters: extinction-to-backscatter ratio (i.e. lidar ratio), backscatter color ratio, and depolarization ratio. Our mixing rules apply not just to the scalar values of aerosol intensive parameters, but to multi-dimensional normal distributions with variance in each measurement dimension. We illustrate the applicability of the mixing rules using examples of HSRL-1 data where mixing occurred between different aerosol types, including advected Saharan dust mixed with the marine boundary layer in the Caribbean Sea and locally generated dust mixed with urban pollution in the Mexico City surroundings. For each of these cases we infer a time-height cross section of mixing ratio along the flight track and we partition aerosol extinction into portions attributed to the two pure types. Since multiple aerosol intensive parameters are measured and included in these calculations, the techniques can also be used for cases without significant depolarization (unlike similar work by earlier researchers), and so a third example of a

  14. DISJUNCTIVE NORMAL SHAPE MODELS

    PubMed Central

    Ramesh, Nisha; Mesadi, Fitsum; Cetin, Mujdat; Tasdizen, Tolga

    2016-01-01

    A novel implicit parametric shape model is proposed for segmentation and analysis of medical images. Functions representing the shape of an object can be approximated as a union of N polytopes. Each polytope is obtained by the intersection of M half-spaces. The shape function can be approximated as a disjunction of conjunctions, using the disjunctive normal form. The shape model is initialized using seed points defined by the user. We define a cost function based on the Chan-Vese energy functional. The model is differentiable, hence, gradient based optimization algorithms are used to find the model parameters. PMID:27403233

  15. 14 CFR 29.1147 - 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. 29.1147 Section 29.1147... STANDARDS: TRANSPORT CATEGORY ROTORCRAFT Powerplant Powerplant Controls and Accessories § 29.1147 Mixture controls. (a) If there are mixture controls, each engine must have a separate control, and the...

  16. 14 CFR 25.1147 - 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. 25.1147 Section 25.1147... STANDARDS: TRANSPORT CATEGORY AIRPLANES Powerplant Powerplant Controls and Accessories § 25.1147 Mixture controls. (a) If there are mixture controls, each engine must have a separate control. The controls must...

  17. A mixture neural net for multispectral imaging spectrometer processing

    NASA Technical Reports Server (NTRS)

    Casasent, David; Slagle, Timothy

    1990-01-01

    Each spatial region viewed by an imaging spectrometer contains various elements in a mixture. The elements present and the amount of each are to be determined. A neural net solution is considered. Initial optical neural net hardware is described. The first simulations on the component requirements of a neural net are considered. The pseudoinverse solution is shown to not suffice, i.e. a neural net solution is required.

  18. Analysis and computer tools for separation processes involving nonideal mixtures

    SciTech Connect

    Lucia, A.

    1992-05-01

    The objectives of this research, were to continue to further both the theoretical understanding of and the development of computer tools (algorithms) for separation processes involving nonideal mixtures. These objectives were divided into three interrelated major areas -- the mathematical analysis of the number of steady-state solutions to multistage separation processes, the numerical analysis of general, related fixed-point methods, and the development and implementation of computer tools for process simulation.

  19. Normal black kidney

    PubMed Central

    Yarmohamadi, Aliasghar; Rezayat, Ali Reza Akhavan; Memar, Bahram; Rahimi, Hamid Reza; Cand, PhD

    2014-01-01

    A black kidney has 3 major differential diagnoses: hemosiderosis, lipofuscin pigment and melanotic renal cell carcinoma. Excluding lipofuscin, the other 2 are accompanied by an abnormal renal function. We report on a 25-year-old man who intended to donate a kidney to his cousin. On the operating room table when we incised the left flank region and exposed the kidney, we found a firm and black kidney so the operation was cancelled due to potential vascular injuries. Days after the incomplete procedure, we reviewed the donor’s biochemistry and imaging to reassess his renal function, but the results showed quite normal renal function again. The result of Ham test was also negative. Two weeks later, we began the operation, removed the same left kidney and found that it was in the same conditions as it was before. We took the opportunity to send needle biopsies of the kidney for histopathologic analysis. The analysis showed a melanotic kidney without pathological changes in glomeruli and interstitium and vessels. A black kidney may result in hemosiderin, lipofuscin or melanin deposits in the kidney, which can confirm the diagnosis; however, special tests for underlying disease and renal function should be considered. Some causes of black kidney lead to abnormal function, but our patients’s kidney returned to normal. PMID:24839502

  20. Evaluation and performance based mix design of rubber modified mixtures: Laboratory evaluation of asphalt concrete mixtures using waste tires. Final report

    SciTech Connect

    Goulias, D.G.; Ali, A.H.M.

    1997-02-01

    New Jersey Department of Transportation has been investigating the use of rubber modified materials over the last few years with the design and use of dense and gap graded mixtures, and in some cases the incorporation of RAP materials, in selected projects. While the short term field performance of these materials is satisfactory, their long term performance is unknown. These mixtures were designed with the traditional Marshall mixture design method, and thus is was not considered design criteria related to mixture behavior and performance into mixture selection. The main objective of this study is the development of a mixture design methodology for rubber modified materials that considers mixture behavior and performance. In order to achieve this objective researchers conducted a laboratory investigation which was able to evaluate mixture properties that can be related to mixture performance, (in terms of rutting, low temperature cracking, and fatigue), and simulating the actual field loading conditions that the material is being exposed to. The possibility of coupling the traditional Marshall mix design method with parameters related to mixture behavior and performance was investigated since this technique has been used over the years by the agency, and the necessary testing apparatus is available to both the agency and material laboratories. The SHRP SUPERPAVE mix design methodology was reviewed and considered in this study for the development of an integrated performance based design procedure. However, its applicability and use on routine bases was not considered at this time since it requires specific equipment with ongoing evaluation for its repeatability and precision. Finally, for the conduct of this investigation materials and mixtures used by NJDOT in rubber modified paving projects were used.