Bernard ROUSSEAU

Publications

Article dans une revue (43)

Deuterium NMR in Chiral Polymer‐Based Bimesophasic Lyotropic Mixtures: From the Demixing Process to Analytical Applications Thomas Julien,Boris Gouilleux,Bernard Rousseau,Michael Reggelin,Philippe Lesot Chemistry–Methods, 2025, 5 (6), pp.e202500011. ⟨10.1002/cmtd.202500011⟩ Article dans une revue hal-05105756v1
Spatially Resolved Anisotropic Natural Abundance Deuterium 2D-NMR Spectroscopy Using Bimesophasic Lyotropic Chiral Systems Thomas Julien,Boris Gouilleux,Bernard Rousseau,Stefan Immel,Michael Reggelinet al. Journal of Physical Chemistry Letters, 2024, 15 (7), pp.2089-2095. ⟨10.1021/acs.jpclett.3c03302⟩ Article dans une revue hal-04471708v1
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
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
Experimental Characterization of Commercial and Synthesized Aromatic Polyamide Films for Reverse Osmosis Membranes Xuefan Song,Wafa Guiga,Bernard Rousseau,Anne Jonquieres,Raphaël Weilet al. 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 Houriezet al. International Journal of Refrigeration, 2019, 98, pp.362-371. ⟨10.1016/j.ijrefrig.2018.10.032⟩ Article dans une revue hal-01968756v1
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. Sidhomet al. Computational Materials Science, 2019, 167, pp.77-84. ⟨10.1016/j.commatsci.2019.05.006⟩ Article dans une revue hal-02179256v1
European Space Agency experiments on thermodiffusion of fluid mixtures in space M. Braibanti,P. -A. Artola,P. Baaske,Henri Bataller,Jean-Patrick Bazileet al. European Physical Journal E: Soft matter and biological physics, 2019, 42 (7), ⟨10.1140/epje/i2019-11849-0⟩ Article dans une revue hal-02418855v1
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
Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights Pierre-Arnaud Artola,Bernard Rousseau,Carine Clavaguera,Marion Roy,Dominique Youet al. Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩ Article dans une revue cea-02418710v1
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
Corrigendum to &quot;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 Ahmaret al. 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 The Journal of Chemical Physics, 2018, 148 (18), ⟨10.1063/1.5021753⟩ Article dans une revue hal-01823874v1
Thermodiffusion in multicomponent n-alkane mixtures Guillaume Galliero,Henri Bataller,Jean-Patrick Bazile,Joseph Diaz,Fabrizio Croccoloet al. NPJ Microgravity, 2017, 3, pp.22. ⟨10.1038/s41526-017-0026-8⟩ Article dans une revue hal-01804368v1
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-Dupendet al. Molecular Simulation, 2017, 43 (17), pp.1413 - 1422. ⟨10.1080/08927022.2017.1313418⟩ Article dans une revue hal-01702896v1
Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs Guillaume Galliero,Henri Bataller,Fabrizio Croccolo,Romain Vermorel,P.-A. Artolaet al. Microgravity Science and Technology, 2016, 28 (2), pp.79-86. ⟨10.1007/s12217-015-9465-6⟩ Article dans une revue hal-01804384v1
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
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 Rotureauet al. 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-Condatet al. Journal of Membrane Science, 2015, 490, pp.380-388. ⟨10.1016/j.memsci.2015.04.040⟩ Article dans une revue istex hal-01174242v1
Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates Zhaohuan Mai,Estelle Couallier,Mohammed Rakib,Bernard Rousseau The Journal of Chemical Physics, 2014, 140 (20), ⟨10.1063/1.4875515⟩ Article dans une revue hal-01444722v1
Erratum to: Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels D.A. Saldana,B. Creton,P. Mougin,N. Jeuland,B. Rousseauet al. 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
Limit of Miscibility and Nanophase Separation in Associated Mixtures P. A. Artola,A. Raihane,C. Crauste-Thibierge,D. Merlet,Mélanie Emoet al. Journal of Physical Chemistry B, 2013, 117 (33), pp.9718-9727. ⟨10.1021/jp3124499⟩ Article dans une revue hal-01494098v1
Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels D.A. Saldana,B. Creton,P. Mougin,N. Jeuland,B. Rousseauet al. 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
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 istex 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 Ghoufiet al. Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩ Article dans une revue hal-00515029v1
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-Lellaet al. Mol. Sim., 2007, 33 (4-5), pp.287-304 Article dans une revue hal-00180973v1
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. Boutinet al. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics [2001-2015], 2007, 75, pp.051602 Article dans une revue hal-00145222v1
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 [2001-2015], 2007, 75 (1-10), pp.061604 Article dans une revue hal-00454054v1
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
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
On a variational approach to the Soret coefficient J. Farago,B. Rousseau,P.A. Artola The Journal of Chemical Physics, 2006, 125 (16), pp.164508 Article dans une revue hal-00149817v1
Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties C. Nieto-Draghi,P. Ungerer,B. Rousseau The Journal of Chemical Physics, 2006, 125(4), pp.Art. No. 044517 JUL 28 2006 Article dans une revue hal-00102549v1
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 The 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 Rousseauet al. The 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 istex 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 istex 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 istex jpa-00210694v1

Communication dans un congrès (15)

Prediction of Anisotropic NMR Parameters in a PBLG based Chiral Liquid Crystal A comparison between Experiments and Molecular Dynamics Simulations Bernard Rousseau,Ambre Courteaud,Philippe Lesot CHIRAFUN, GdR Chirafun, Sep 2024, Orsay, France Communication dans un congrès hal-04928867v1
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 Riveraet al. 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 Chapoyet al. 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
Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes Carlos Nieto-Draghi,Guillaume Fayet,Benoît Creton,Xavier Rozanska,Patricia Rotureauet al. 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,Michel Fayet,Vinca Prana,Carlos Nieto-Draghi,Carlo Adamoet al. 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
Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau,Guillaume Fayet,Vinca Prana,C. Nieto-Draghi,Carlo Adamoet al. 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
Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau,Guillaume Fayet,Vinca Prana,C. Nieto-Draghi,Carlo Adamoet al. 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
Prediction of physico-chemical properties in the context of the French PREDIMOL project Patricia Rotureau,Guillaume Fayet,Vinca Prana,C. Nieto-Draghi,Carlo Adamoet al. 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 Ungereret al. 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

Poster de conférence (3)

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 Dragoeet al. 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 Ahmaret al. 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

Chapitre d'ouvrage (1)

SCCO: Thermodiffusion for the Oil and Gas Industry Guillaume Galliero,Henri Bataller,Jean-Patrick Bazile,Joseph Diaz,Fabrizio Croccoloet al. 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