Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary

The Journal of Chemical Physics
Caroline Desgranges, Jerome Delhommelle

Abstract

The Wang-Landau sampling is a powerful method that allows for a direct determination of the density of states. However, applications to the calculation of the thermodynamic properties of realistic fluids have been limited so far. By combining the Wang-Landau method with expanded grand-canonical simulations, we obtain a high-accuracy estimate for the grand-canonical partition function for atomic and molecular fluids. Then, using the formalism of statistical thermodynamics, we are able to calculate the thermodynamic properties of these systems, for a wide range of conditions spanning the single-phase regions as well as the vapor-liquid phase boundary. Excellent agreement with prior simulation work and with the available experimental data is obtained for argon and CO(2), thereby establishing the accuracy of the method for the calculation of thermodynamic properties such as free energies and entropies.

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Citations

Mar 13, 2014·Journal of Computer-aided Molecular Design·Jacob I Monroe, Michael R Shirts
Jun 24, 2014·The Journal of Chemical Physics·Kiran SasikumarPawel Keblinski
Nov 18, 2015·Journal of Chemical Theory and Computation·Caroline Desgranges, Jerome Delhommelle
May 27, 2016·The Journal of Physical Chemistry. B·Caroline DesgrangesJerome Delhommelle
Nov 23, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C DesgrangesJ Delhommelle
Dec 18, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Aug 3, 2018·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Jan 28, 2020·Journal of Computer-aided Molecular Design·Andrea RizziJohn D Chodera
Dec 3, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Aug 24, 2018·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Jun 18, 2021·Physical Review. E·Caroline Desgranges, Jerome Delhommelle
Nov 2, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Caroline Desgranges, Jerome Delhommelle
Jun 11, 2013·Journal of Chemical Theory and Computation·Kaustubh S RaneJeffrey R Errington
Dec 4, 2020·The Journal of Physical Chemistry. B·Caroline Desgranges, Jerome Delhommelle

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