Bernard ROUSSEAU

Documents

Publications

	Spatially Resolved Anisotropic Natural Abundance Deuterium 2D-NMR Spectroscopy Using Bimesophasic Lyotropic Chiral Systems Thomas Julien , Boris Gouilleux , Bernard Rousseau , Stefan Immel , Michael Reggelin Journal of Physical Chemistry Letters, 2024, 15 (7), pp.2089-2095. ⟨10.1021/acs.jpclett.3c03302⟩ Article dans une revue hal-04471708v1
	Modeling Method for Semi-crystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties Boris Belin , Marianna Yiannourakou , Véronique Lachet , Bernard Rousseau Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04571⟩ Article dans une revue hal-03854280v1
	Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios Xuefan Song , Jean-Marie Teuler , Wafa Guiga , Claire Fargues , Bernard Rousseau Journal of Membrane Science, 2022, ⟨10.1016/j.memsci.2021.120010⟩ Article dans une revue hal-03415171v1
	Experimental Characterization of Commercial and Synthesized Aromatic Polyamide Films for Reverse Osmosis Membranes Xuefan Song , Wafa Guiga , Bernard Rousseau , Anne Jonquieres , Raphaël Weil Industrial and engineering chemistry research, 2021, 60 (7), pp.2898-2910. ⟨10.1021/acs.iecr.0c05393⟩ Article dans une revue hal-03222083v1
	Assessment of an anisotropic coarse-grained model for cis -1,4-polybutadiene: a bottom-up approach Ioannis Tanis , Bernard Rousseau , Laurent Soulard , Claire Lemarchand Soft Matter, 2020, 17 (3), pp.621-636. ⟨10.1039/d0sm01572e⟩ Article dans une revue hal-03035892v1
	Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6 MPa Siyi Wang , Rémi Fauve , Christophe Coquelet , Alain Valtz , Celine Houriez International Journal of Refrigeration, 2019, 98, pp.362-371. ⟨10.1016/j.ijrefrig.2018.10.032⟩ Article dans une revue hal-01968756v1
	In Vitro Analysis of the Effects of ITER-Like Tungsten Nanoparticles: Cytotoxicity and Epigenotoxicity in BEAS-2B Cells Chiara Uboldi , Marcos Sanles Sobrido , Elodie Bernard , Virginie Tassistro , Nathalie Herlin-Boime Nanomaterials, 2019, From Basic Research to New Tools and Challenges for the Genotoxicity Testing of Nanomaterials, 9 (9), pp.1233. ⟨10.3390/nano9091233⟩ Article dans une revue hal-02352628v1
	European Space Agency experiments on thermodiffusion of fluid mixtures in space M. Braibanti , P. -A. Artola , P. Baaske , Henri Bataller , J. -P. Bazile European Physical Journal E: Soft matter and biological physics, 2019, 42 (7), ⟨10.1140/epje/i2019-11849-0⟩ Article dans une revue hal-02418855v1
	Investigation of the 3D crystalline network impact on the elastic properties of semi-crystalline polymers from a multi-scale modelling approach E. Roguet , K. Akhan , N. Brusselle-Dupend , V. Le Corre , M. Sidhom Computational Materials Science, 2019, 167, pp.77-84. ⟨10.1016/j.commatsci.2019.05.006⟩ Article dans une revue hal-02179256v1
	United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations M. Yiannourakou , Ph. Ungerer , V. Lachet , B. Rousseau , J.-M. Teuler Fluid Phase Equilibria, 2019, 481, pp.28-43. ⟨10.1016/j.fluid.2018.07.001⟩ Article dans une revue hal-02354257v1
	Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution Carlos Nieto-Draghi , Bernard Rousseau Journal of Physical Chemistry B, 2019, 123 (10), pp.2424-2431. ⟨10.1021/acs.jpcb.8b11190⟩ Article dans une revue hal-02158903v1
	Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models David Steinmetz , Benoît Creton , Véronique Lachet , Bernard Rousseau , Carlos Nieto-Draghi Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4438 - 4454. ⟨10.1021/acs.jctc.8b00357⟩ Article dans une revue hal-01917730v1
	Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights Pierre-Arnaud Artola , Bernard Rousseau , Carine Clavaguera , Marion Roy , Dominique You Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩ Article dans une revue cea-02418710v1
	Corrigendum to "Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6MPa" Rémi Fauve , Christophe Coquelet , Houriez Céline , Pierre-Arnaud Artola , Elise El Ahmar International Journal of Refrigeration, 2018, 98, ⟨10.1016/j.ijrefrig.2019.05.039⟩ Article dans une revue hal-02184056v1
	Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties Estelle Couallier , A. Riaublanc , E. David Briand , B. Rousseau Journal of Chemical Physics, 2018, 148 (18), ⟨10.1063/1.5021753⟩ Article dans une revue hal-01823874v1
	Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods Germain Clavier , Nicolas Desbiens , Emeric Bourasseau , Véronique Lachet , Nadège Brusselle-Dupend Molecular Simulation, 2017, 43 (17), pp.1413 - 1422. ⟨10.1080/08927022.2017.1313418⟩ Article dans une revue hal-01702896v1
	Thermodiffusion in multicomponent n-alkane mixtures Guillaume Galliero , Henri Bataller , Jean-Patrick Bazile , Joseph Diaz , Fabrizio Croccolo NPJ Microgravity, 2017, 3, pp.22. ⟨10.1038/s41526-017-0026-8⟩ Article dans une revue hal-01804368v1
	Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs Guillaume Galliero , Henri Bataller , Fabrizio Croccolo , Romain Vermorel , P.-A. Artola Microgravity Science and Technology, 2016, 28 (2), pp.79-86. ⟨10.1007/s12217-015-9465-6⟩ Article dans une revue hal-01804384v1
	A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau Chemical Reviews, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩ Article dans une revue ineris-01855187v1
	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 F. Sarrasin , Peyman Memari , Marie-Hélène Klopffer , Véronique Lachet , C. Taravel-Condat Journal of Membrane Science, 2015, 490, pp.380-388. ⟨10.1016/j.memsci.2015.04.040⟩ Article dans une revue hal-01174242v1
	Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model Peyman Memari , Véronique Lachet , Bernard Rousseau Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2015, 70 (2), pp.227-235. ⟨10.2516/ogst/2012074⟩ Article dans une revue hal-01149415v1
	Erratum to: Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels D.A. Saldana , B. Creton , P. Mougin , N. Jeuland , B. Rousseau Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2014, 69 (3), pp.499-499. ⟨10.2516/ogst/2014012⟩ Article dans une revue hal-01933389v1
	Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates Zhaohuan Mai , Estelle Couallier , Mohammed Rakib , Bernard Rousseau Journal of Chemical Physics, 2014, 140 (20), ⟨10.1063/1.4875515⟩ Article dans une revue hal-01444722v1
	Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels D.A. Saldana , B. Creton , P. Mougin , N. Jeuland , B. Rousseau Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (4), pp.651-662. ⟨10.2516/ogst/2012034⟩ Article dans une revue hal-01936179v1
	Limit of Miscibility and Nanophase Separation in Associated Mixtures P. A. Artola , A. Raihane , C. Crauste-Thibierge , D. Merlet , Mélanie Emo Journal of Physical Chemistry B, 2013, 117 (33), pp.9718-9727. ⟨10.1021/jp3124499⟩ Article dans une revue hal-01494098v1
	A new model for thermal diffusion: Kinetic approach P.A. Artola , B. Rousseau , Guillaume Galliero Journal of the American Chemical Society, 2008, 130 (33), pp.10963. ⟨10.1021/ja800817f⟩ Article dans une revue hal-00322161v1
	Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline Carlos Nieto-Draghi , Anthony Bocahut , Benoît Creton , Pascal Have , Aziz Ghoufi Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩ Article dans une revue hal-00515029v1
	Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential Jialin Ge , Signe Kjelstrup , Dick Bedeaux , Jean-Marc Simon , Bernard Rousseau Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75 (1-10), pp.061604 Article dans une revue hal-00454054v1
	Microscopic interpretation of a pure chemical contribution to the soret effect P.A. Artola , B. Rousseau Physical Review Letters, 2007, 98, pp.125901 Article dans une revue hal-00148054v1
	Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt F. Lahmar , B. Rousseau Polymer, 2007, 48, pp.3584-3592 Article dans une revue hal-00152843v1
	Molecular simulation applied to fluid properties in the oil and gas industry P. Ungerer , C. Nieto-Draghi , V. Lachet , Aurélie Wender , A. Di-Lella Mol. Sim., 2007, 33 (4-5), pp.287-304 Article dans une revue hal-00180973v1
	Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions P. Ungerer , C. Nieto-Draghi , B. Rousseau , G. Ahunbay , V. Lachet Journal of Molecular Liquids, 2007, 134 (1-3), pp.71-89 Article dans une revue hal-00123969v1
	Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections C. Ibergay , Aziz Ghoufi , F. Goujon , P. Ungerer , A. Boutin Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75, pp.051602 Article dans une revue hal-00145222v1
	Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties C. Nieto-Draghi , P. Ungerer , B. Rousseau Journal of Chemical Physics, 2006, 125(4), pp.Art. No. 044517 JUL 28 2006 Article dans une revue hal-00102549v1
	On a variational approach to the Soret coefficient J. Farago , B. Rousseau , P.A. Artola Journal of Chemical Physics, 2006, 125 (16), pp.164508 Article dans une revue hal-00149817v1
	Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1-and 2-methylnaphthalene M. Lisal , I. Nezbeda , P. Ungerer , J. M. Teuler , B. Rousseau Journal of Physical Chemistry B, 2006, 110 (24), pp.12083-12088 Article dans une revue hal-00102568v1
	Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics C. Nieto-Draghi , J.B. Avalos , B. Rousseau Journal of Chemical Physics, 2005, 122 (11), pp.Art. No. 114503 Article dans une revue hal-00126078v1
	Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface Florent Goujon , Patrice Malfreyt , Jean Marc Simon , Anne Boutin , Bernard Rousseau Journal of Chemical Physics, 2004, 121, pp.12559-12571 Article dans une revue hal-00342617v1
	Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids A. Fuchs , A. Boutin , B. Rousseau Revue de l'Institut Français du Pétrole, 1998, 53 (3), pp.329-333. ⟨10.2516/ogst:1998028⟩ Article dans une revue hal-02078984v1
	Grain boundary premelting in crystalline benzene as studied by proton N.M.R. C.J. Craven , G. Dosseh , B. Rousseau , Alain H. Fuchs Journal de Physique, 1990, 51 (21), pp.2489-2499. ⟨10.1051/jphys:0199000510210248900⟩ Article dans une revue jpa-00212546v1
	The phases and dynamics of succinonitrile: An NMR absorption line study Catherine Fressigné , Gilberte Dosseh , Bernard Rousseau , Nigel Wilding , A.H. Fuchs Journal de Chimie Physique, 1990, pp.1821-1833 Article dans une revue hal-02357251v1
	Dynamic disorder in stable and metastable thiophene. - II. Non Lorentzian nuclear relaxation and glass transition C. Bessada , Alain H. Fuchs , J. Gallier , B. Rousseau Journal de Physique, 1989, 50 (8), pp.855-859. ⟨10.1051/jphys:01989005008085500⟩ Article dans une revue jpa-00210964v1
	Dynamic disorder in stable and metastable thiophene. - I. N. M. R. lineshape study and structurally based interpretations D. André , C. Bessada , Alain H. Fuchs , B. Rousseau , H. Szwarc Journal de Physique, 1988, 49 (2), pp.281-288. ⟨10.1051/jphys:01988004902028100⟩ Article dans une revue jpa-00210694v1

	Membrane filtration of organic molecules in water: from the compounds organisation to the process performances Estelle Couallier , Z Mai , M. Rabiller-Baudry , Anthony Szymczyk , E Clavijo Rivera Workshop on Applications of Multi-scale Approaches in Environmental chemistry (AMARE 2019), Apr 2019, Rennes, France Communication dans un congrès hal-02344663v1
	Simulation d'une interface entre un mélange trioléine-acide oléique et l'eau: analyse de la tension interfaciale et de l'organisation des lipides. Estelle Couallier , Bernard Rousseau Journées Scientifiques de l'Université de Nantes - travaux scientifiques basés sur le calcul intensif, Jun 2018, Nantes, France Communication dans un congrès hal-02345614v1
	INVESTIGATION OF THE THERMOPHYSICAL PROPERTIES OF THE R744 + R1234YF BINARY SYSTEM P-A Artola , B Rousseau , J-N Jaubert , Patrice Paricaud , A Chapoy Fifth IIR Conférence on Thermophysical Properties and Transfer Processes of Refrigerants (TPTPR2017), Apr 2017, SEOUL, South Korea. ⟨10.18462/iir.tptpr.2017.0008⟩ Communication dans un congrès hal-01518918v1
	Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau , Michel Fayet , Vinca Prana , Carlos Nieto-Draghi , Carlo Adamo Séminaire IFPEN - SFGP "Données thermodynamiques : production, cohérence et impact sur le dimensionnement des procédés industriels", Apr 2016, Rueil-Malmaison, France Communication dans un congrès ineris-01853063v1
	Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau 17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.65 Communication dans un congrès ineris-01854240v1
	Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo 14. Congrès de la Société Française de Génie des Procédés "Les sciences du génie des procédés pour une industrie durable" (SFGP 2013), Oct 2013, Lyon, France Communication dans un congrès ineris-00971257v1
	Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo Congrès annuel de la Société Française de Toxicologie "Les Nouvelles Approches en Evaluation du Risque : TTC, MOA, MOS, MOE, WOE, QSAR, et Read Across", Nov 2013, Paris, France Communication dans un congrès ineris-00971235v1
	Prediction of physico-chemical properties in the context of the French PREDIMOL project Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo 15. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012), Jun 2012, Tallinn, Estonia Communication dans un congrès ineris-00971007v1
	Mechanisms of RO Membrane Fouling by Surfactants: a Combination of Experiments and Simulation Studies Zhaohuan Mai , Estelle Couallier , Haochen Zhu , Bernard Rousseau , Mohammed Rakib Euromembrane Conference 2012, Sep 2012, Londres, France. pp.1751-1752, ⟨10.1016/j.proeng.2012.08.935⟩ Communication dans un congrès hal-00789729v1
	Atomistic model of two commercial reverse osmosis membranes Roland Kieffer , Olivier Vitrac , Bernard Rousseau , Claire Fargues , Marie-Laure Lameloise International Workshop "Molecular Modeling and Simulation for Industrial Applications", Mar 2010, Würzburg, Germany Communication dans un congrès hal-01594404v1
	Atomistic models of polyamide thin films used for the recycling of water in agrofood industries by reverse osmosis Roland Kieffer , Olivier Vitrac , Bernard Rousseau , Claire Fargues , Marie-Laure Lameloise 12ème Congrès de la Société Française de Génie des Procédés (SFGP 2009) "Pour relever les défis industriels du XXIème siècle", Société Française de Génie des Procédés (SFGP). FRA., Oct 2009, Marseille, France Communication dans un congrès hal-01594503v1
	New theoretical model for thermal diffusion : prigogine's approach revisited P.A. Artola , B. Rousseau , Guillaume Galliero 8th International Meeting on Thermodiffusion, Jun 2008, Bonn, Germany. pp.227-282 Communication dans un congrès hal-00357733v1
	Calculation of the surface tension of n-alkanes using molecular simulations: operational expressions and long range corrections. Cyrille Ibergay , Aziz Ghoufi , Florent Goujon , Patrice Malfreyt , Philippe Ungerer Molecular simulation of equilibrium properties, A seminar celebrating the 10 th anniversary of the GIBBS Software, Mar 2006, Rueil-Malmaison, France Communication dans un congrès hal-00342636v1
	Self-diffusion of n-alkanes in MFI-type zeolites: A Molecular Dynamics study and a comparison to Quasi-Elastic Neutron Scattering experiments F. Leroy , H. Jobic , B. Rousseau , Alain H. Fuchs Diffusion Fundamentals, 2005, Leipzig, Germany. 22-24 septembre Communication dans un congrès hal-00013534v1

	Molecular modeling and experimental characterization of key polymeric material in reverse-osmosis membranes and of their interactions with water: A contribution to transfer control in dense polymers. Xuefan Song , Wafa Guiga , Claire Fargues , Anne Jonquières , Diana Dragoe European Polymer Congress, 2019, Crete, Greece Poster de conférence hal-03959566v1
	Investigation of the thermophysical properties of binary system CO 2 and Hydro-fluoro-olefins P.-A Artola , B. Rousseau , R Fauve , C. Houriez , E. El Ahmar ESAT 2017, May 2017, Bucarest, Romania Poster de conférence hal-01633874v1
	Lipids behaviour in aqueous solution of disrupted microalgae cultivated under nitrogen starving conditions: molecular simulation compared to experimental study of representative synthetic mixtures Estelle Couallier , Erika Clavijo , Bin Huzaini , Cécile Monteux , Bernard Rousseau International conference on Reniewable Resources and Biorefineries (RRB 12), May 2016, Ghent, Belgium Poster de conférence hal-02345456v1

	SCCO: Thermodiffusion for the Oil and Gas Industry Guillaume Galliero , Henri Bataller , Jean-Patrick Bazile , Joseph Diaz , Fabrizio Croccolo Physical Science Under Microgravity: Experiments on Board the SJ-10 Recoverable Satellite, pp.171-190, 2019, ⟨10.1007/978-981-13-1340-0_8⟩ Chapitre d'ouvrage hal-02354282v1

Bernard ROUSSEAU

Publications

Spatially Resolved Anisotropic Natural Abundance Deuterium 2D-NMR Spectroscopy Using Bimesophasic Lyotropic Chiral Systems

Modeling Method for Semi-crystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties

Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios

Experimental Characterization of Commercial and Synthesized Aromatic Polyamide Films for Reverse Osmosis Membranes

Assessment of an anisotropic coarse-grained model for cis -1,4-polybutadiene: a bottom-up approach

Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6 MPa

In Vitro Analysis of the Effects of ITER-Like Tungsten Nanoparticles: Cytotoxicity and Epigenotoxicity in BEAS-2B Cells

European Space Agency experiments on thermodiffusion of fluid mixtures in space

Investigation of the 3D crystalline network impact on the elastic properties of semi-crystalline polymers from a multi-scale modelling approach

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

Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution

Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models

Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights

Corrigendum to "Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6MPa"

Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

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

Thermodiffusion in multicomponent n-alkane mixtures

Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs

A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

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

Erratum to: Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels

Limit of Miscibility and Nanophase Separation in Associated Mixtures

A new model for thermal diffusion: Kinetic approach

Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline

Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential

Microscopic interpretation of a pure chemical contribution to the soret effect

Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt

Molecular simulation applied to fluid properties in the oil and gas industry

Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions

Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections

Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties

On a variational approach to the Soret coefficient

Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1-and 2-methylnaphthalene

Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface

Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

Grain boundary premelting in crystalline benzene as studied by proton N.M.R.

The phases and dynamics of succinonitrile: An NMR absorption line study

Dynamic disorder in stable and metastable thiophene. - II. Non Lorentzian nuclear relaxation and glass transition

Dynamic disorder in stable and metastable thiophene. - I. N. M. R. lineshape study and structurally based interpretations

Membrane filtration of organic molecules in water: from the compounds organisation to the process performances

Simulation d'une interface entre un mélange trioléine-acide oléique et l'eau: analyse de la tension interfaciale et de l'organisation des lipides.

INVESTIGATION OF THE THERMOPHYSICAL PROPERTIES OF THE R744 + R1234YF BINARY SYSTEM

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Prediction of physico-chemical properties in the context of the French PREDIMOL project

Mechanisms of RO Membrane Fouling by Surfactants: a Combination of Experiments and Simulation Studies

Atomistic model of two commercial reverse osmosis membranes

Atomistic models of polyamide thin films used for the recycling of water in agrofood industries by reverse osmosis

New theoretical model for thermal diffusion : prigogine's approach revisited

Calculation of the surface tension of n-alkanes using molecular simulations: operational expressions and long range corrections.

Self-diffusion of n-alkanes in MFI-type zeolites: A Molecular Dynamics study and a comparison to Quasi-Elastic Neutron Scattering experiments

Molecular modeling and experimental characterization of key polymeric material in reverse-osmosis membranes and of their interactions with water: A contribution to transfer control in dense polymers.

Investigation of the thermophysical properties of binary system CO 2 and Hydro-fluoro-olefins

Lipids behaviour in aqueous solution of disrupted microalgae cultivated under nitrogen starving conditions: molecular simulation compared to experimental study of representative synthetic mixtures

SCCO: Thermodiffusion for the Oil and Gas Industry