Publication Type
Journal
Journal Name
Journal of Physical Chemistry B
Publication Date
Page Numbers
8775 to 8784
Volume
115
Issue
27
Abstract
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.