DIFFUSION-COEFFICIENTS OF AROMATIC-COMPOUNDS IN SUPERCRITICAL CARBON-DIOXIDE USING MOLECULAR-DYNAMICS SIMULATION

An NVT ensemble molecular dynamics (MD) simulation, using a leap-frog algorithm, has been applied to calculate the diffusion coefficients of aromatic compounds in supercritical carbon dioxide under the infinite dilution condition. The Lennard-Jones (12-6) potential function was u sed as an intermolecular potential. The calculated results show good a greement with the experimental data, by using the intermolecular inter action parameters between unlike molecules, which are determined by Mo nte Carlo (MC) simulation to give good representation for the solubili ty data of aromatic compounds in supercritical carbon dioxide. (C) 199 8 Elsevier Science B.V.