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