Molecular dynamics simulations of infinitely dilute solutions of benzene in supercritical CO2 have been performed using site-site potential models for both molecules. The simulations were made for systems of 256 molecules (1 solute, 255 solvent) in the NVT ensemble, at slightly supercritical temperatures with respect to the solvent, and over a reduced density range of 0.5<pr<2. Angular distribution functions revealed that CO2 molecules tend to be oriented parallel to the benzene plane. Sector-dependent radial distribution functions indicated that solvation is preferentially polar. Solvation dynamics, and the density dependence of benzene's rotational and translational diffusion coefficients were investigated.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry