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

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    18 Citations (Scopus)

    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 - Sept 2011

    Bibliographical note

    Funding Information:
    This project is supported by the Australian Research Council. Z. Liu acknowledges financial support from the China Scholarship Council in the form of a scholarship.

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