Monte Carlo simulation for solubilities of polycyclic aromatic hydrocarbons in supercritical carbon dioxide: Lennard–Jones potentials for supercritical carbon dioxide+polycyclic aromatic hydrocarbon systems from benzene to graphite

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.