Recent publications (2012 - )

2015

"A General Guidebook for the Theoretical Prediction of Physico-Chemical Properties of Chemicals for Regulatory Purposes", C. Nieto Draghi, G. Fayet, B. Creton, X. Rozanska, P. Rotureau, J.C. de Hemptinne, P. Ungerer, B. Rousseau, C. Adamo, Chemical Reviews, 116 (2015) Accepted

"Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations" , P.-A. Artola and B. Rousseau, J. Chem. Phys., 143 (2015) 174503-1-10

"Impact of thermodiffusion on the initial vertical distribution of species in hydrocarbon reservoirs" , G. Galliero, H. Bataller, F. Croccolo, R. Vermorel, P.-A. Artola, B. Rousseau, V. Vesovic, M. Bou-Ali, J. M. Ortiz de Zárate, S. Xu, K. Zhang, F. Montel, Microgravity - Science and Technology (2015) Accepted

"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" , F. Sarrasin, P. Memari, M.H. Klopffer, V. Lachet, C. Taravel~Condat, B. Rousseau, E. Espuche, J. Membrane Science, 490 (2015) 380-388

"Classical Force Field for Hydrofluorocarbon Molecular Simulations. Application to the Study of Gas Solubility in Poly(vinylidene fluoride)" , V. Lachet, J.-M. Teuler, B. Rousseau, J. Phys. Chem. A, 119 (2015) 140-151

"Gas permeation in semicrystalline polyethylene, studied by molecular simulation and elastic model" , P. Memari, V. Lachet, B. Rousseau Oil and Gas Science Technology, 70 (2015) 227-235

2014

"Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates" , Zhaohuan Mai, Estelle Couallier, Mohammed Rakib, Bernard Rousseau, J. Chem. Phys. 140 (2014) 204902

"Conservative and dissipative force field for simulation of coarse-grained alkane molecules. A bottom-up approach" , Sébastien Trément, Benoît Schnell, Laurent Petitjean, Marc Couty, Bernard Rousseau The Journal of Chemical Physics, 140 (2014) 134113

"Scaling behaviour of different polymer models in dissipative particle dynamics of unentangled melts" , Z. Posel, B. Rousseau, M. Lisal Molecular Simulation, 40 (2014) 1274-1289

2013

"Thermal diffusion in simple liquid mixtures: what have we learnt from molecular dynamics simulations?" , P.-A. Artola, B. Rousseau Molec. Phys. 111 (2013) 3394-3403

"Limit of Miscibility and Nanophase Separation in Associated Mixtures" , P.-A. Artola, A. Raihane, C. Crauste-Thibierge, D. Merlet, M. Emo, C. Alba-Simionesco, and B. Rousseau J. Phys. Chem. B., 117 (2013) 9718-9727

"Prediction of Flash Points for Fuel Mixtures Using Machine Learning and a Novel Equation" , D. A. Saldana, L. Starck, P. Mougin, B. Rousseau, B. Creton Energy and Fuels, 27 (2013) 3811-3820

"Factors influencing properties of interfacial regions in semicrystalline polyethylene: A molecular dynamics simulation study" , S. Pandiyan and B. RousseauPolymer, 54 (2013) 3586-3593

"Interfacial tension in oil–water–surfactant systems: On the role of intra- molecular forces on interfacial tension values using DPD simulations" , E. Deguillard, N. Pannacci, B. Creton, B. RousseauJ. Chem. Phys., 138 (2013) 144102-1-5

2012

"Competition Reactions of H2O•+ Radical in Concentrated Cl− Aqueous Solutions: Picosecond Pulse Radiolysis Study", A. K. El Omar, U. Schmidhammer, B. Rousseau, J. LaVerne, and M. Mostafavi J. Phys. Chem. A, 116 (2012) 11509-11518

"Prediction of Density and Viscosity of Biofuel Compounds Using Machine Learning Methods", D. A. Saldana, L. Starck, P. Mougin, B. Rousseau, N. Ferrando, and B. Creton Energy and fuels, 26 (2012) 2416-2426

"Rheological behavior of aqueous polyacrylamide solutions determined by dissipative particle dynamics and comparison to experiments", M. Yiannourakou, B. Rousseau, N. Pannacci and B. Herzhaft Europhys. Lett., 97 (2012) 34007-1:5

"Gas mixture solubilities in polyethylene below its melting temperature: Experimental and molecular simulation studies", P. Memari, V. Lachet, M.-H. Klopffer, B. Flaconnèche, B. Rousseau J. of Membrane Science, 390-391 (2012) 194-200