Thermodynamic properties of methane/water interface predicted by molecular dynamics simulations

Ryuji Sakamaki, Amadeu K. Sum, Tetsu Narumi, Ryo Ohmura, Kenji Yasuoka

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Molecular dynamics simulations have been performed to examine the thermodynamic properties of methane/water interface using two different water models, the TIP4P/2005 and SPC/E, and two sets of combining rules. The density profiles, interfacial tensions, surface excesses, surface pressures, and coexisting densities are calculated over a wide range of pressure conditions. The TIP4P/2005 water model was used, with an optimized combining rule between water and methane fit to the solubility, to provide good predictions of interfacial properties. The use of the infinite dilution approximation to calculate the surface excesses from the interfacial tensions is examined comparing the surface pressures obtained by different approaches. It is shown that both the change of methane solubilities in pressure and position of maximum methane density profile at the interface are independent of pressure up to about 2 MPa. We have also calculated the adsorption enthalpies and entropies to describe the temperature dependency of the adsorption.

Original languageEnglish
Article number144702
JournalJournal of Chemical Physics
Volume134
Issue number14
DOIs
Publication statusPublished - 2011 Apr 14
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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