A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition

Zhongjun Liu, L. Herrera, Van T. Nguyen, D. D. Do, D. Nicholson

Research output: Contribution to journalArticlepeer-review

Abstract

A new and simple method to determine equilibrium phase transition in adsorption systems exhibiting a hysteresis loop is presented as an alternative to methods such as multiple histogram reweighting, gauge cell method and thermodynamic integration. This method is based on the NVT-grand canonical Monte Carlo mid-density scheme to determine the coexistence chemical potential and coexistence densities of an adsorption system. We illustrate this new scheme with argon and methane adsorption in a number of model solids having slit and cylindrical pores. This method does not have a strong basis on thermodynamic ground, but it does provide a simple heuristic approach that is simpler to understand physically.

Original languageEnglish
Pages (from-to)932-939
Number of pages8
JournalMolecular Simulation
Volume37
Issue number11
DOIs
Publication statusPublished - Sep 2011

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