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Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U1−yPuyO2−x

Journal of physics. Condensed matter, 2020-12, Vol.32 (50)

2020

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Calculation of the surface tension from Monte Carlo simulations:Does the model impact on the finite-size effects?

The Journal of chemical physics, 2009-05, Vol.130 (18), p.184710-184710-13

2009

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Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods

Molecular simulation, 2017-11, Vol.43 (17), p.1413-1422

2017

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Monte Carlo calculation of the methane-water interfacial tension at high pressures

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124707-124707

2009

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Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations

Journal of physical chemistry. C, 2011-05, Vol.115 (17), p.8670-8683

2011

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Monte Carlo Simulations of the Pressure Dependence of the Water−Acid Gas Interfacial Tensions

The journal of physical chemistry. B, 2009-10, Vol.113 (43), p.14277-14290

2009

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Surface tension of water and acid gases from Monte Carlo simulations

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154716-154716-16

2008

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Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (1), p.140-151

2015

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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

Journal of membrane science, 2015-09, Vol.490, p.380-388

2015

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Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model

Oil & gas science and technology, 2015-02, Vol.70 (2), p.227-235

2015

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Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

The Journal of chemical physics, 2013-07, Vol.139 (2), p.024701-024701

2013

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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)

Physical chemistry chemical physics : PCCP, 2009-08, Vol.11 (29), p.6132-6147

2009

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Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model

The journal of physical chemistry. B, 2008-11, Vol.112 (44), p.13885-13897

2008

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Multiple histogram reweighting method for the surface tension calculation

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154718-154718-12

2008

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Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Fluid phase equilibria, 2012-05, Vol.322-323, p.66-78

2012

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Applications of Molecular Simulation in Oil and Gas Production and Processing

Oil & gas science and technology, 2006-05, Vol.61 (3), p.387-403

2006

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Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants

Physical chemistry chemical physics : PCCP, 1999-01, Vol.1 (23), p.5277-5290

1999

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Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling

Fluid phase equilibria, 2010-12, Vol.299 (1), p.132-140

2010

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Simulations of the Impact of Co-injected Gases on CO2 Storage, the SIGARRR Project: First Results on Water-gas Interactions Modeling

Energy procedia, 2014, Vol.63, p.3160-3171

2014

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Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U 1-y Pu y O 2-x

Journal of physics. Condensed matter, 2020-12, Vol.32 (50), p.505702

2020

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Expressions for local contributions to the surface tension from the virial route

Physical review. E, Statistical, nonlinear, and soft matter physics, 2008-03, Vol.77 (3 Pt 1), p.031601-031601, Article 031601

2008

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Determination of the surface tension of mixtures with molecular simulation

MATEC web of conferences, 2013-01, Vol.3, p.1059

2013

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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

Computational materials science, 2019-09, Vol.167, p.77-84

2019

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Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity

Physical chemistry chemical physics : PCCP, 2001, Vol.3 (1), p.80-86

2001

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United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations

Fluid phase equilibria, 2019-02, Vol.481, p.28-43

2019

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Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U1−yPuyO2−x

Calculation of the surface tension from Monte Carlo simulations:Does the model impact on the finite-size effects?

Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods

Monte Carlo calculation of the methane-water interfacial tension at high pressures

Prediction of the Surface Tension of the Liquid−Vapor Interface of Alcohols from Monte Carlo Simulations

Monte Carlo Simulations of the Pressure Dependence of the Water−Acid Gas Interfacial Tensions

Surface tension of water and acid gases from Monte Carlo simulations

Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride)

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

Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model

Molecular modeling of the liquid-vapor interfaces of a multi-component mixture: Prediction of the coexisting densities and surface tensions at different pressures and gas compositions

Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)

Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model

Multiple histogram reweighting method for the surface tension calculation

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Applications of Molecular Simulation in Oil and Gas Production and Processing

Large scale molecular dynamics simulation of self-assembly processes in short and long chain cationic surfactants

Ethanoled gasoline bubble pressure determination: Experimental and Monte Carlo modeling

Simulations of the Impact of Co-injected Gases on CO2 Storage, the SIGARRR Project: First Results on Water-gas Interactions Modeling

Optimization of a new interatomic potential to investigate the thermodynamic properties of hypo-stoichiometric mixed oxide fuel U 1-y Pu y O 2-x

Expressions for local contributions to the surface tension from the virial route

Determination of the surface tension of mixtures with molecular simulation

Investigation of the 3D crystalline network impact on the elastic properties of Semi-Crystalline Polymers from a multi-scale modelling approach

Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity

United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations

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