Solvation and solvatochromism in CO2-expanded liquids. 1. Simulations of the solvent systems CO2 + cyclohexane, acetonitrile, and methanol.
Molecular dynamics simulations of CO(2)-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.
Li
Hongping
H
Department of Chemistry, The Pennsylvania State University, University Park, 16802, USA.
Maroncelli
Mark
M