The influence of the density in the hydrophobic hydration of methane in supercritical water

J. Hernández-Cobos, Lourdes F. Vega

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

We present a molecular simulation study for the hydrophobic hydration of methane as a function of density, at supercritical temperature. Thermodynamics and structural properties of methane in water for a wide range of densities of water, at a given temperature are presented here. In order to check the influence of the molecular model on these properties, two different intermolecular potentials are used, a semiempirical, well-known model for water, the TIP4P model, and an ab-initio based, polarizable model, the MCHO potential. Both models predict the same qualitative behavior at all conditions studied. The main results obtained from this work are that while the free energy is a strong function of the water density, the water-water structure remains almost unaltered, from medium to high density of water. The strong dependency of the free energy on density is then attributed to changes in entropy, reflected in the water-methane correlation functions.

Original languageBritish English
Pages (from-to)113-125
Number of pages13
JournalJournal of Molecular Liquids
Volume101
Issue number1-3
DOIs
StatePublished - Nov 2002

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