NVT ensemble molecular dynamics simulation has been applied to calculate the diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide in the pressure range from 8 to 40 MPa under infinite dilution conditions. The Lennard-Jones (12-6) potential function was used as the intermolecular potential. The calculation results showed good agreement with the experimental values, by using the intermolecular interaction parameters between unlike molecules which were determined by Monte Carlo simulation to give good representation for the solubilities of naphthalene and 2-naphthol in supercritical carbon dioxide.