Molecular dynamics simulation of the cybotactic region in gas-expanded methanol-carbon dioxide and acetone-carbon dioxide mixtures

J Phys Chem B. 2006 Nov 30;110(47):24101-11. doi: 10.1021/jp0648947.

Abstract

Local solvation and transport effects in gas-expanded liquids (GXLs) are reported based on molecular simulation. GXLs were found to exhibit local density enhancements similar to those seen in supercritical fluids, although less dramatic. This approach was used as an alternative to a multiphase atomistic model for these mixtures by utilizing experimental results to describe the necessary fixed conditions for a locally (quasi-) stable molecular dynamics model of the (single) GXL phase. The local anisotropic pair correlation function, orientational correlation functions, and diffusion rates are reported for two systems: CO2-expanded methanol and CO2-expanded acetone at 298 K and pressures up to 6 MPa.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Acetone / chemistry*
  • Air Pressure
  • Anisotropy
  • Carbon Dioxide / chemistry*
  • Complex Mixtures / analysis
  • Complex Mixtures / chemistry*
  • Computer Simulation*
  • Gases*
  • Methanol / chemistry*
  • Models, Molecular
  • Molecular Conformation
  • Temperature
  • Time Factors

Substances

  • Complex Mixtures
  • Gases
  • Acetone
  • Carbon Dioxide
  • Methanol