Octane/water interfacial tension calculation by molecular dynamics simulation

Yoshifumi Fukunishi, Tetsuya Tateishi, Makoto Suzuki

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

We have made an estimation of the interfacial tension of octane/water system based on the molecular dynamics simulations. The interfacial energy is the surface excess of internal energy, while the interfacial tension is the surface excess of Helmholtz free energy whose evaluation is generally difficult. The potential of mean force (pmf) of solutes gives the intermolecular interaction which includes the Helmholtz free energy change due to the rearrangement of solvent molecules; then it is expected to give the interfacial tension. We calculated the stabilization energy of an octane pair using the pmf, the decrease of the solvent-accessible surface (SAS) area of the octane pair for contacting, and the value which is the stabilization energy of the octane pair divided by the change of the SAS area with some corrections, and it should correspond to the interfacial tension. The calculated value was 57 ± 11 erg/cm2 which is close to the macroscopic interfacial tension of 50.8 erg/cm2.

Original languageEnglish
Pages (from-to)188-192
Number of pages5
JournalJournal of Colloid and Interface Science
Volume180
Issue number1
DOIs
Publication statusPublished - 1996 Jun 1
Externally publishedYes

Keywords

  • interfacial tension
  • molecular dynamics simulation
  • octane
  • potential of mean force
  • solvent-accessible surface

ASJC Scopus subject areas

  • Colloid and Surface Chemistry
  • Physical and Theoretical Chemistry
  • Surfaces and Interfaces

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