Monte Carlo calculation of the methane-water interfacial tension at high pressures

The Journal of Chemical Physics
F BiscayPatrice Malfreyt

Abstract

Monte Carlo simulations have been performed in the Np(N)AT statistical ensemble to study the methane-water mixture as a function of pressure. The interfacial tensions are calculated with different definitions and are reported for pressures from 1 to 50 MPa. The interfacial tensions, coexisting densities, and composition of the methane and water phases are shown to be in good agreement with the corresponding experimental properties. The interfacial region has been described through the profiles of the number of hydrogen bonds, the coordination number of each species, and the different energy contributions. We complete this study by a theoretical investigation of the thermal and mechanical equilibria in the binary mixture. We have also examined the profile of the intrinsic and long range correction parts of the interfacial tension along the normal to the water surface.

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Citations

Aug 2, 2011·The Journal of Physical Chemistry. B·Nicolas FerrandoAnne Boutin
Jun 30, 2011·The Journal of Physical Chemistry. B·Jean-Claude NeytPatrice Malfreyt
Mar 1, 2012·The Journal of Physical Chemistry. B·Nicolas FerrandoAnne Boutin
Jan 1, 2010·Physical Chemistry Chemical Physics : PCCP·Aziz Ghoufi, Patrice Malfreyt
May 18, 2011·Physical Chemistry Chemical Physics : PCCP·Frédéric BiscayPatrice Malfreyt
Sep 20, 2011·Physical Chemistry Chemical Physics : PCCP·Carlos Vega, Jose L F Abascal
May 13, 2014·Journal of Chemical Theory and Computation·Jean-Claude NeytPatrice Malfreyt
Mar 27, 2012·The Journal of Chemical Physics·J M MíguezF J Blas
Feb 2, 2011·The Journal of Chemical Physics·F BiscayP Malfreyt
Mar 25, 2014·The Journal of Chemical Physics·F J BlasL G MacDowell
Apr 19, 2011·The Journal of Chemical Physics·Ryuji SakamakiKenji Yasuoka
Aug 17, 2010·The Journal of Chemical Physics·M M Conde, C Vega
Sep 4, 2012·The Journal of Chemical Physics·F J BlasL G MacDowell
Sep 17, 2015·The Journal of Chemical Physics·F J Martínez-RuizF J Blas
Dec 15, 2015·Physical Chemistry Chemical Physics : PCCP·José Matías GarridoFelipe J Blas
Jan 9, 2016·Chemical Society Reviews·Aziz GhoufiDominic J Tildesley
Mar 25, 2019·The Journal of Chemical Physics·Parisa NaeijiRyo Ohmura
Aug 6, 2020·The Journal of Chemical Physics·Parisa NaeijiRyo Ohmura
Jul 7, 2011·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Ghoufi, P Malfreyt
Aug 12, 2010·The Journal of Physical Chemistry. B·Thomas LafitteChristelle Miqueu
Oct 7, 2009·The Journal of Physical Chemistry. B·F BiscayP Malfreyt
Oct 14, 2010·The Journal of Physical Chemistry. B·Tao ChengHuai Sun
Nov 6, 2021·Physical Chemistry Chemical Physics : PCCP·Tai BuiAngelos Michaelides

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