Multiple histogram reweighting method for the surface tension calculation

The Journal of Chemical Physics
A GhoufiP Malfreyt

Abstract

The multiple histogram reweighting method takes advantage of calculating ensemble averages over a range of thermodynamic conditions without performing a molecular simulation at each thermodynamic point. We show that this method can easily be extended to the calculation of the surface tension. We develop a new methodology called multiple histogram reweighting with slab decomposition based on the decomposition of the system into slabs along the direction normal to the interface. The surface tension is then calculated from local values of the chemical potential and of the configurational energy using Monte Carlo (MC) simulations. We show that this methodology gives surface tension values in excellent agreement with experiments and with standard NVT MC simulations in the case of the liquid-vapor interface of carbon dioxide.

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Citations

Jan 1, 2010·Physical Chemistry Chemical Physics : PCCP·Aziz Ghoufi, Patrice Malfreyt
May 18, 2011·Physical Chemistry Chemical Physics : PCCP·Frédéric BiscayPatrice Malfreyt
Jan 31, 2013·The European Physical Journal. E, Soft Matter·Aziz GhoufiPatrice Malfreyt
May 13, 2014·Journal of Chemical Theory and Computation·Jean-Claude NeytPatrice Malfreyt
Oct 2, 2009·The Journal of Chemical Physics·F BiscayP Malfreyt
Feb 24, 2011·The Journal of Chemical Physics·Aziz GhoufiGuillaume Maurin
Feb 12, 2015·The Journal of Chemical Physics·Richard RenouAziz Ghoufi
Feb 2, 2011·The Journal of Chemical Physics·F BiscayP Malfreyt
Mar 19, 2009·The Journal of Chemical Physics·Guillaume GallieroDavid Bessieres
Jul 6, 2014·The Journal of Chemical Physics·Florent GoujonDominic J Tildesley
Jun 30, 2011·The Journal of Physical Chemistry. B·Jean-Claude NeytPatrice Malfreyt
Mar 3, 2017·The Journal of Chemical Physics·Aziz Ghoufi, Patrice Malfreyt
Sep 28, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Ghoufi, P Malfreyt
Mar 17, 2021·The Journal of Chemical Physics·Florent GoujonPatrice Malfreyt
Oct 7, 2009·The Journal of Physical Chemistry. B·F BiscayP Malfreyt
Apr 7, 2018·Journal of Chemical Theory and Computation·Florent GoujonPatrice Malfreyt

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