Abstract
We propose to combine the Wang–Landau (WL) sampling scheme with configurational-bias Monte Carlo (CBMC) simulations to study the phase behaviour of chain molecules. We apply the resulting WL–CBMC method to calculate an estimate for the canonical and isothermal–isobaric partition function for a series of alkene molecules. We assess the accuracy of the proposed method by showing that the phase equilibria and the critical properties of four alkenes (propene, butene, pentene and hexene) determined from the WL–CBMC simulations are in excellent agreement with the experimental data and simulation results from Gibbs ensemble Monte Carlo simulations.
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