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The Journal of Physical Chemistry, 7(99), p. 1831-1833

DOI: 10.1021/j100007a006

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Molecular Simulation of the Vapor-Liquid Coexistence Curve of Methanol

Journal article published in 1995 by Monica E. van Leeuwen, Berend Smit ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Several parameter sets have been presented in the literature for a three-site united-atom model for methanol. We compare the Gibbs ensemble Monte Carlo simulation results for the prediction of vapor-liquid equilibrium for the various sets. Furthermore, we present a new parameter set, which predicts phase coexistence properties of methanol with higher accuracy over a wide range of temperatures and densities.