Application of kinetic Monte Carlo method to the vapour–liquid equilibria of associating fluids and their mixtures. Issue 8 (23rd May 2016)

• Record Type: Journal Article
• Authors: Nguyen, Van T.; Tan, S. Johnathan; Do, D.D.; Nicholson, D.
• Is Part Of: Molecular simulation. Volume 42:Issue 8(2016)
• Page Start: 642
• Page End: 654
• Publication Date: 2016-05-23
• Subjects: Kinetic Monte Carlo -- associating fluid -- mixture; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2015.1067809
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: Canonical kinetic Monte Carlo (C-kMC) simulations have been carried out to assess their feasibility and potential for calculating the vapour–liquid equilibria of various pure components with increasingly strong electrostatic interactions (carbon dioxide, methanol, ammonia and water) over a wide range of temperatures and for methanol/water mixtures at 298 K. The simulation results show that C-kMC is successful as a method for studying phase equilibria and thermodynamic properties. For all the examples investigated, the performance of the C-kMC method is at least as good as that of the conventional Monte Carlo (MC) methods and is efficient at low temperature where these fail. It also provides a route that is superior to the Widom method for the calculation of chemical potential. We recommend this method for this purpose and as an alternative to conventional MC for simulations of strongly associating fluids and at low temperatures.