Coexistence properties of higher n-alkanes modelled as Kihara fluids: Gibbs ensemble simulations

The coexistence vapour-liquid properties of higher rt-alkanes of large anis otropy (pentane, decane, and pentadecane) modelled by rod-like Kihara fluid s were determined using Gibbs-ensemble (GE) and extended Gibbs ensemble (EG E) Monte Carlo simulations. We found that for dense, low temperature states the EGE becomes more accurate and efficient than GE. Comparison of the sim ulation results with those of a second-order perturbation theory shows that , surprisingly, the theory performs reasonably well for models of large elo ngations (pentadecane) but disagrees considerably for the model of pentane. (C) 2001 Elsevier Science B.V. All rights reserved.