Molecular dynamics simulation of infinitely dilute solutions of benzene in supercritical CO2

Hiroshi Inomata, Shozaburo Saito, Pablo G. Debenedetti

Research output: Contribution to journalConference article

Abstract

Molecular dynamics simulations of infinitely dilute solutions of benzene in supercritical CO2 have been performed using site-site potential models for both molecules. The simulations were made for systems of 256 molecules (1 solute, 255 solvent) in the NVT ensemble, at slightly supercritical temperatures with respect to the solvent, and over a reduced density range of 0.5<ρr<2. Angular distribution functions revealed that CO2 molecules tend to be oriented parallel to the benzene plane. Sector-dependent radial distribution functions indicated that solvation is preferentially polar. Solvation dynamics, and the density dependence of benzene's rotational and translational diffusion coefficients were investigated.

Original languageEnglish
Pages (from-to)282-288
Number of pages7
JournalFluid Phase Equilibria
Volume116
Issue number1 -2 pt 1
DOIs
Publication statusPublished - 1996 Jan 1
EventProceedings of the 1995 7th International Conference on Fluid Properties and Phase Equilibria for Chemical Process Design. Part 1 - Snowmass Village, CO, USA
Duration: 1995 Jun 181995 Jun 23

ASJC Scopus subject areas

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

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