Optimized Unlike-Pair Interactions for Water-Carbon Dioxide Mixtures described by the SPC/E and EPM2 Models

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Physical Chemistry B

DOI:https://doi.org/10.1021/jp203241q· OSTI ID:1081746

Vlcek, Lukas ^[1]; Chialvo, Ariel A ^[1]; Cole, David ^[2]; Cole, David R ^[1]

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1. ORNL
2. Ohio State University

The unlike- pair interaction parameters for the SPC/E- EPM2 models have been optimized to reproduce the mutual solubility of water and carbon dioxide at the conditions of liquid- supercritical fluid phase equilibria. An efficient global optimization of the parameters is achieved through an implementation of the coupling parameter approach, adapted to phase equilibria calculations in the Gibbs ensemble, that explicitly corrects for the over- polarization of the SPC/E water molecule in the non- polar CO2 environments. The resulting H2O- CO2 force field reproduces accurately the available experimental solubilities at the two fluid phases in equilibria as well as the corresponding species tracer diffusion coefficients.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1081746
• Journal Information: Journal of Physical Chemistry B, Vol. 115, Issue 27; ISSN 1520--6106
• Country of Publication: United States
• Language: English