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Number of documents

58

CV Bernard ROUSSEAU (CNRS, Université Paris Saclay)


Journal articles41 documents

  • Ioannis Tanis, Bernard Rousseau, Laurent Soulard, Claire Lemarchand. Assessment of an anisotropic coarse-grained model for cis -1,4-polybutadiene: a bottom-up approach. Soft Matter, Royal Society of Chemistry, 2020, ⟨10.1039/d0sm01572e⟩. ⟨hal-03035892⟩
  • M. Yiannourakou, Ph. Ungerer, V. Lachet, B. Rousseau, J.-M. Teuler. United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations. Fluid Phase Equilibria, Elsevier, 2019, 481, pp.28-43. ⟨10.1016/j.fluid.2018.07.001⟩. ⟨hal-02354257⟩
  • E. Roguet, K. Akhan, N. Brusselle-Dupend, V. Le Corre, M. Sidhom, et al.. Investigation of the 3D crystalline network impact on the elastic properties of semi-crystalline polymers from a multi-scale modelling approach. Computational Materials Science, Elsevier, 2019, 167, pp.77-84. ⟨10.1016/j.commatsci.2019.05.006⟩. ⟨hal-02179256⟩
  • Rémi Fauve, Christophe Coquelet, Céline Houriez, Pierre-Arnaud Artola, Elise El Ahmar, et al.. Corrigendum and Comments to “Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO2) + 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” [Int. J. Refrig. 98 (2019) 362–371]. International Journal of Refrigeration, Elsevier, 2019, 104, pp.386-389. ⟨10.1016/j.ijrefrig.2019.05.039⟩. ⟨hal-02354201⟩
  • Siyi Wang, Rémi Fauve, Christophe Coquelet, Alain Valtz, Celine Houriez, et al.. 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. International Journal of Refrigeration, Elsevier, 2019, 98, pp.362-371. ⟨10.1016/j.ijrefrig.2018.10.032⟩. ⟨hal-01968756⟩
  • Carlos Nieto-Draghi, Bernard Rousseau. Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution. Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (10), pp.2424-2431. ⟨10.1021/acs.jpcb.8b11190⟩. ⟨hal-02158903⟩
  • M. Braibanti, P. -A. Artola, P. Baaske, Henri Bataller, J. -P. Bazile, et al.. European Space Agency experiments on thermodiffusion of fluid mixtures in space. European Physical Journal E: Soft matter and biological physics, EDP Sciences: EPJ, 2019, 42 (7), ⟨10.1140/epje/i2019-11849-0⟩. ⟨hal-02418855⟩
  • David Steinmetz, Benoît Creton, Véronique Lachet, Bernard Rousseau, Carlos Nieto-Draghi. Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models. Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4438 - 4454. ⟨10.1021/acs.jctc.8b00357⟩. ⟨hal-01917730⟩
  • Rémi Fauve, Christophe Coquelet, Pierre-Arnaud Artola, Elise El Ahmar, Bernard Rousseau, et al.. 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". International Journal of Refrigeration, Elsevier, 2018, 98. ⟨hal-02184056⟩
  • Estelle Couallier, A. Riaublanc, E. David Briand, B. Rousseau. Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties. Journal of Chemical Physics, American Institute of Physics, 2018, 148 (18), ⟨10.1063/1.5021753⟩. ⟨hal-01823874⟩
  • Pierre-Arnaud Artola, Bernard Rousseau, Carine Clavaguera, Marion Roy, Dominique You, et al.. Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩. ⟨cea-02418710⟩
  • Germain Clavier, Nicolas Desbiens, Emeric Bourasseau, Véronique Lachet, Nadège Brusselle-Dupend, et al.. Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods. Molecular Simulation, Taylor & Francis, 2017, 43 (17), pp.1413 - 1422. ⟨10.1080/08927022.2017.1313418⟩. ⟨hal-01702896⟩
  • Guillaume Galliero, Henri Bataller, Jean-Patrick Bazile, Joseph Diaz, Fabrizio Croccolo, et al.. Thermodiffusion in multicomponent n-alkane mixtures. NPJ Microgravity, Nature Publishing Group, 2017, 3, pp.22. ⟨10.1038/s41526-017-0026-8⟩. ⟨hal-01804368⟩
  • Guillaume Galliero, Henri Bataller, Fabrizio Croccolo, Romain Vermorel, P.-A. Artola, et al.. Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs. Microgravity Science and Technology, Springer, 2016, 28 (2), pp.79-86. ⟨10.1007/s12217-015-9465-6⟩. ⟨hal-01804384⟩
  • F. Sarrasin, Peyman Memari, Marie-Hélène Klopffer, Véronique Lachet, C. Taravel-Condat, et al.. 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, Elsevier, 2015, 490, pp.380-388. ⟨10.1016/j.memsci.2015.04.040⟩. ⟨hal-01174242⟩
  • Peyman Memari, Véronique Lachet, Bernard Rousseau. Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2015, 70 (2), pp.227-235. ⟨10.2516/ogst/2012074⟩. ⟨hal-01149415⟩
  • Carlos Nieto-Draghi, Guillaume Fayet, Benoît Creton, Xavier Rozanska, Patricia Rotureau, et al.. A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes. Chemical Reviews, American Chemical Society, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩. ⟨ineris-01855187⟩
  • D.A. Saldana, B. Creton, P. Mougin, N. Jeuland, B. Rousseau, et al.. Erratum to: Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2014, 69 (3), pp.499-499. ⟨10.2516/ogst/2014012⟩. ⟨hal-01933389⟩
  • Zhaohuan Mai, Estelle Couallier, Mohammed Rakib, Bernard Rousseau. Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (20), ⟨10.1063/1.4875515⟩. ⟨hal-01444722⟩
  • D.A. Saldana, B. Creton, P. Mougin, N. Jeuland, B. Rousseau, et al.. Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2013, 68 (4), pp.651-662. ⟨10.2516/ogst/2012034⟩. ⟨hal-01936179⟩
  • P. A. Artola, A. Raihane, C. Crauste-Thibierge, D. Merlet, Mélanie Emo, et al.. Limit of Miscibility and Nanophase Separation in Associated Mixtures. Journal of Physical Chemistry B, American Chemical Society, 2013, 117 (33), pp.9718-9727. ⟨10.1021/jp3124499⟩. ⟨hal-01494098⟩
  • Carlos Nieto-Draghi, Anthony Bocahut, Benoît Creton, Pascal Have, Aziz Ghoufi, et al.. Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline. Molecular Simulation, Taylor & Francis, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩. ⟨hal-00515029⟩
  • P.A. Artola, B. Rousseau, Guillaume Galliero. A new model for thermal diffusion: Kinetic approach. Journal of the American Chemical Society, American Chemical Society, 2008, 130 (33), pp.10963. ⟨10.1021/ja800817f⟩. ⟨hal-00322161⟩
  • C. Ibergay, Aziz Ghoufi, F. Goujon, P. Ungerer, A. Boutin, et al.. Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2007, 75, pp.051602. ⟨hal-00145222⟩
  • C. Ibergay, Aziz Ghoufi, F. Goujon, P. Ungerer, A. Boutin, et al.. Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2007, 75, pp.051602. ⟨hal-00152854⟩
  • P. Ungerer, C. Nieto-Draghi, V. Lachet, Aurélie Wender, A. Di-Lella, et al.. Molecular simulation applied to fluid properties in the oil and gas industry. Mol. Sim., 2007, 33 (4-5), pp.287-304. ⟨hal-00180973⟩
  • P.A. Artola, B. Rousseau. Microscopic interpretation of a pure chemical contribution to the soret effect. Physical Review Letters, American Physical Society, 2007, 98, pp.125901. ⟨hal-00148054⟩
  • F. Lahmar, B. Rousseau. Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt. Polymer, Elsevier, 2007, 48, pp.3584-3592. ⟨hal-00152843⟩
  • P. Ungerer, C. Nieto-Draghi, B. Rousseau, G. Ahunbay, V. Lachet. Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions. Journal of Molecular Liquids, Elsevier, 2007, 134 (1-3), pp.71-89. ⟨hal-00123969⟩
  • Ge Jialin, Signe Kjelstrup, Dick Bedeaux, Jean-Marc Simon, B. Rousseau. Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential.. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2007, 75 (1-10), pp.61604. ⟨hal-00467567⟩
  • Jialin Ge, Signe Kjelstrup, Dick Bedeaux, Jean-Marc Simon, Bernard Rousseau. Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2007, 75, pp.061604. ⟨hal-00454054⟩
  • J. Farago, B. Rousseau, P.A. Artola. On a variational approach to the Soret coefficient. Journal of Chemical Physics, American Institute of Physics, 2006, 125 (16), pp.164508. ⟨hal-00149817⟩
  • C. Nieto-Draghi, P. Ungerer, B. Rousseau. Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties. Journal of Chemical Physics, American Institute of Physics, 2006, 125(4), pp.Art. No. 044517 JUL 28 2006. ⟨hal-00102549⟩
  • M. Lisal, I. Nezbeda, P. Ungerer, J. M. Teuler, B. Rousseau. Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1-and 2-methylnaphthalene. Journal of Physical Chemistry B, American Chemical Society, 2006, 110 (24), pp.12083-12088. ⟨hal-00102568⟩
  • C. Nieto-Draghi, J.B. Avalos, B. Rousseau. Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics. Journal of Chemical Physics, American Institute of Physics, 2005, 122 (11), pp.Art. No. 114503. ⟨hal-00126078⟩
  • Florent Goujon, Patrice Malfreyt, Jean Marc Simon, Anne Boutin, Bernard Rousseau, et al.. Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface. Journal of Chemical Physics, American Institute of Physics, 2004, 121, pp.12559-12571. ⟨hal-00342617⟩
  • A. Fuchs, A. Boutin, B. Rousseau. Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids. Revue de l'Institut Français du Pétrole, EDP Sciences, 1998, 53 (3), pp.329-333. ⟨10.2516/ogst:1998028⟩. ⟨hal-02078984⟩
  • C.J. Craven, G. Dosseh, B. Rousseau, Alain H. Fuchs. Grain boundary premelting in crystalline benzene as studied by proton N.M.R.. Journal de Physique, 1990, 51 (21), pp.2489-2499. ⟨10.1051/jphys:0199000510210248900⟩. ⟨jpa-00212546⟩
  • Catherine Fressigné, Gilberte Dosseh, Bernard Rousseau, Nigel Wilding, A.H. Fuchs. The phases and dynamics of succinonitrile: An NMR absorption line study. Journal de Chimie Physique, 1990, pp.1821-1833. ⟨hal-02357251⟩
  • C. Bessada, Alain H. Fuchs, J. Gallier, B. Rousseau. Dynamic disorder in stable and metastable thiophene. - II. Non Lorentzian nuclear relaxation and glass transition. Journal de Physique, 1989, 50 (8), pp.855-859. ⟨10.1051/jphys:01989005008085500⟩. ⟨jpa-00210964⟩
  • D. André, C. Bessada, Alain H. Fuchs, B. Rousseau, H. Szwarc. Dynamic disorder in stable and metastable thiophene. - I. N. M. R. lineshape study and structurally based interpretations. Journal de Physique, 1988, 49 (2), pp.281-288. ⟨10.1051/jphys:01988004902028100⟩. ⟨jpa-00210694⟩

Conference papers14 documents

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

Poster communications2 documents

  • P.-A Artola, B. Rousseau, R Fauve, C. Houriez, E. El Ahmar, et al.. Investigation of the thermophysical properties of binary system CO 2 and Hydro-fluoro-olefins. ESAT 2017, May 2017, Bucarest, Romania. ⟨hal-01633874⟩
  • Estelle Couallier, Erika Clavijo, Bin Huzaini, Cécile Monteux, Bernard Rousseau. Lipids behaviour in aqueous solution of disrupted microalgae cultivated under nitrogen starving conditions: molecular simulation compared to experimental study of representative synthetic mixtures. International conference on Reniewable Resources and Biorefineries (RRB 12), May 2016, Ghent, Belgium. ⟨hal-02345456⟩

Book sections1 document

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