Web Release Date: June 15,
Phase Equilibria in Carbon Dioxide Expanded Solvents: Experiments and Molecular Simulations
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Center for Environmentally Beneficial Catalysis, University of Kansas, Lawrence Kansas 66047, Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, Department of Molecular Biosciences, University of Kansas, Lawrence, Kansas 66045, and Chemical and Petroleum Engineering, University of Kansas, Lawrence, Kansas 66045
Received: March 14, 2006
In Final Form: May 1, 2006
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.
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