The Lennard-Jones potential parameters between carbon dioxide and benzene rings have been proposed. The solubilities of naphthalene, anthracene, phenanthrene and pyrene in supercritical carbon dioxide are calculated well by Monte Carlo simulation with the potential parameters. Furthermore, the interaction energy between carbon dioxide and graphite surface calculated by the potential parameters shows good agreement with that by the potential function based on the experimental adsorption data. (C) 2000 Elsevier Science B.V.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry