title: Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations.
abstract: We present complementary molecular simulations and experimental results of phase equilibria for carbon dioxide expanded acetonitrile, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. The volume expansion measurements were done using a high-pressure Jerguson view cell. Molecular simulations were performed using the Gibbs ensemble Monte Carlo method. Calculations in the canonical ensemble (NVT) were performed to determine the coexistence curve of the pure solvent systems. Binary mixtures were simulated in the isobaric-isothermal distribution (NPT). Predictions of vapor-liquid equilibria of the pure components agree well with experimental data. The simulations accurately reproduced experimental data on saturated liquid and vapor densities for carbon dioxide, methanol, ethanol, acetone, acetic acid, toluene, and 1-octene. In all carbon dioxide expanded liquids (CXL's) studied, the molecular simulation results for the volume expansion of these binary mixtures were found to be as good as, and in many cases superior to, predictions based on the Peng-Robinson equation of state, demonstrating the utility of molecular simulation in the prediction of CXL phase equilibria.
authors.affiliation: Center for Environmentally Beneficial Catalysis, University of Kansas, Lawrence, Kansas 66047, USA.
authors.forename: Yao
authors.initials: Y
authors.lastname: Houndonougbo
authors.forename: Hong
authors.initials: H
authors.lastname: Jin
authors.forename: Bhuma
authors.initials: B
authors.lastname: Rajagopalan
authors.forename: Kean
authors.initials: K
authors.lastname: Wong
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Kuczera
authors.forename: Bala
authors.initials: B
authors.lastname: Subramaniam
authors.forename: Brian
authors.initials: B
authors.lastname: Laird
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D009010:Monte Carlo Method; D012997:Solvents / Q000737:chemistry*
chemical_list: D012997:Solvents; D002245:Carbon Dioxide