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Original Articles

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

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Pages 653-658 | Received 14 Mar 2012, Accepted 14 May 2012, Published online: 04 Jul 2012
 

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.

Acknowledgement

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

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