Gibbs ensemble simulations of vapour-liquid phase equilibria of cyclic alkanes

A new set of united atom Lennard-Jones interaction parameters for cyclic al kanes relevant to petrochemical research is proposed from fitting of simula tion results to liquid coexistence densities and standard liquid densities. This parameter set leads to a critical temperature for cyclohexane which i s only 4% below the experimental value. The critical temperatures for cyclo pentane and cyclooctane are underestimated by roughly 7% and 5%, respective ly. However, systematic deviations from experimental data are found for the liquid coexistence density as well as for the vapour pressure.