Solvation and solvatochromism in CO2-expanded liquids. 1. Simulations of the solvent systems CO2 + cyclohexane, acetonitrile, and methanol

Hongping Li, Mark Maroncelli

Research output: Contribution to journalArticle

37 Scopus citations

Abstract

Molecular dynamics simulations of CO2-expanded cyclohexane, acetonitrile, and methanol are reported at various compositions along the experimental bubble-point curve at 298 K. Simulated properties include energies, local compositions, viscosities, diffusion coefficients, and dielectric constants and relaxation times. On the basis of the limited comparisons to experimental data currently available, the results indicate that simple intermolecular potential models previously developed for simulating the pure components provide reasonable representations of the energetics and dynamics of these gas-expanded liquids.

Original languageEnglish (US)
Pages (from-to)21189-21197
Number of pages9
JournalJournal of Physical Chemistry B
Volume110
Issue number42
DOIs
StatePublished - Oct 26 2006

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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