Search Results - "Lachet, V."

Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods by Clavier, G., Desbiens, N., Bourasseau, E., Lachet, V., Brusselle-Dupend, N., Rousseau, B.

“…We compute the elastic stiffness tensor of fcc argon at 60 K and 1 bar using molecular simulation tools. Three different methods are investigated: explicit…”
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Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride) by Lachet, V, Teuler, J.-M, Rousseau, B

“…A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are…”
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Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations by Biscay, F, Ghoufi, A, Lachet, V, Malfreyt, P

“…We report the calculation of the surface tension of the liquid−vapor interface of alcohols by two-phase Monte Carlo simulations. The anisotropic united atom…”
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Monte Carlo Simulations of the Pressure Dependence of the Water−Acid Gas Interfacial Tensions by Biscay, F, Ghoufi, A, Lachet, V, Malfreyt, P

“…We report two-phase Monte Carlo (MC) simulations of the binary water−acid gas mixtures at high temperature and high pressure. Simulations are performed in the…”
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Influence of high spressures on CH4, CO2 and H2S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms by Sarrasin, F., Memari, Peyman, Klopffer, Marie-Hélène, Lachet, Véronique, Taravel-Condat, C., Rousseau, B. , Espuche, Eliane

“…The sorption of methane, carbon dioxide and hydrogen sulphide in polyethylene (PE) was investigated. Data were obtained in a large range of pressures from both…”
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Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model by Memari, P., Lachet, V., Rousseau, B.

“…We have employed molecular simulation to study the permeation of two different gases (CH4 and CO2) in polyethylene. The simulations have been performed at…”
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Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA) by Biscay, F, Ghoufi, A, Lachet, V, Malfreyt, P

“…We report the calculation of the surface tension of cycloalkanes and aromatics by direct two-phase MC simulations using an anisotropic united atom model (AUA)…”
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Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study by Lachet, V., Creton, B., de Bruin, T., Bourasseau, E., Desbiens, N., Wilhelmsen, Ø., Hammer, M.

“…► We provide new force fields to model N2O, NO and N2O2 molecules. ► We perform combined reaction ensemble Monte Carlo and Gibbs ensemble Monte Carlo…”
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Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model by Biscay, F, Ghoufi, A, Goujon, F, Lachet, V, Malfreyt, P

“…The anisotropic united atoms (AUA4) model has been used for linear and branched alkanes to predict the surface tension as a function of temperature by Monte…”
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Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling by Ferrando, N., Defiolle, D., Lachet, V., Boutin, A.

“…In this work, we present some experimental and modeling studies of ethanoled gasoline bubble pressures (ethanol + gasoline blends) at various temperatures and…”
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Applications of Molecular Simulation in Oil and Gas Production and Processing by Ungerer, P., Lachet, V., Tavitian, B.

“…Molecular simulation is an emerging technique which consists in performing a detailed simulation of microscopic systems involving typically a few hundreds of…”
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Determination of the surface tension of mixtures with molecular simulation by Neyt, J.C., Wender, A., Lachet, V., Malfreyt, P.

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Molecular simulation applied to fluid properties in the oil and gas industry by Ungerer, P., Nieto-Draghi, C., Lachet, V., Wender, A., di Lella, A., Boutin, A., Rousseau, B., Fuchs, A. H.

“…In order to illustrate the use of molecular simulation methods in the oil and gas industry, three typical fields of application are considered. The first of…”
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Expressions for local contributions to the surface tension from the virial route by Ghoufi, A, Goujon, F, Lachet, V, Malfreyt, P

“…The expression of the surface tension using the virial route has been reinvestigated in order to establish a local version of the surface tension and of its…”
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Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation by Ahunbay, M. Goktug, Kranias, Spyridon, Lachet, Véronique, Ungerer, Philippe

“…In this study, Monte Carlo simulation techniques based on the anisotropic united atom (AUA) potential have been used to predict thermodynamic properties,…”
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Efficient Phase Equilibrium Calculation for Compositional Simulation: The Direct Reduced Flash by Nichita, D. V., Broseta, D., de Hemptinne, J.-C., Lachet, V.

“…A possibility for reducing the dimensionality of the phase equilibrium problem is given by the reduction method. The number of independent variables for…”
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United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations by Yiannourakou, M., Ungerer, Ph, Lachet, V., Rousseau, B., Teuler, J.-M.

“…Gibbs ensemble Monte Carlo and NPT simulations are applied to the prediction of VLE properties for cyclic and polycyclic molecules with internal flexibility…”
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Investigation of the 3D crystalline network impact on the elastic properties of Semi-Crystalline Polymers from a multi-scale modelling approach by Roguet, E., Akhan, K., Brusselle-Dupend, N., Le Corre, V., Sidhom, M., Cangemi, L., Moreaud, M., Clavier, G., Lachet, V., Rousseau, B.

“…[Display omitted] •Impact of the mesoscopic spherulitic structure on the macroscopic elastic properties.•Multiscale workflow to determine the elastic…”
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Influence of high pressures on CH4, CO2 and H2S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms by Sarrasin, F., Memari, P., Klopffer, M.H., Lachet, V., Taravel Condat, C., Rousseau, B., Espuche, E.

“…The sorption of methane, carbon dioxide and hydrogen sulphide in polyethylene (PE) was investigated. Data were obtained in a large range of pressures from both…”
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Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions by Ungerer, Philippe, Nieto-Draghi, Carlos, Rousseau, Bernard, Ahunbay, Göktug, Lachet, Véronique

“…The purpose of the present paper is to review what kind of thermophysical properties can be predicted, either qualitatively or quantitatively with molecular…”
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