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  • Carlos Nieto-Draghi, Anthony Bocahut, +6 authors Laurent Nomand
  • Chemistry
  • 2008 (First Published: 1 February 2008)
  • In the present work, we have optimised the dynamical behaviour of the anisotropic united atom (AUA) intermolecular potential for branched alkanes developed by Bourasseau et al. [E. Bourasseau, P.Continue Reading
  • Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt
  • Chemistry, Medicine
  • Journal of chemical theory and computation
  • 2014 (First Published: 13 May 2014)
  • We report molecular simulations of oil-water liquid-liquid interfaces by using atomistic and coarse grained (CG) MARTINI force fields. We also apply the electronic continuum (EC) model to the MARTINIContinue Reading
  • Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Aziz Ghoufi, Patrice Malfreyt
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2013 (First Published: 16 May 2013)
  • Molecular simulations using Drude oscillator polarizable and nonpolarizable models for water and ions are carried out to predict the dependence of the surface tension on salt concentration. TheContinue Reading
  • Jean-Claude Neyt, Aurélie Wender, Véronique Lachet, Patrice Malfreyt
  • Chemistry, Medicine
  • The journal of physical chemistry. B
  • 2011 (First Published: 4 August 2011)
  • We report Monte Carlo simulations of the liquid-vapor interface of SO(2), O(2), N(2), and Ar to reproduce the dependence of the surface tension with the temperature. Whereas the coexisting densities,Continue Reading