Wang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes

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.

Keywords:

• Wang–Landau sampling
• configurational-bias Monte Carlo
• vapour–liquid equilibrium
• alkenes
• critical properties

Acknowledgement

Partial funding for this research was provided by NSF through CAREER award DMR-1052808.