(544e) Phase Equilibria and Transport in Carbon Dioxide Expanded Solvents

Carbon-dioxide expanded liquids (CXL's) are binary liquid mixtures of a traditional organic solvent and a large mole fraction of carbon dioxide that are significantly expanded in volume relative to the neat organic solvent. This novel class of solvent media is under current investigation for use in environmentally beneficial catalytic processes, however, little is known of the transport and phase equilbrium properties of CXL's from a molecular perspective. We present results for the phase equilibria and transport properties of a number of carbon-dioxide expanded acetonitrile, acetic acid, methanol and others using Gibbs Ensemble Monte Carlo and molecular-dynamics computer simulation. We find that our molecular models are able to accurately reproduce the existing experimental data for these systems and can provide significant molecular level insight into the properties of CXL's