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 language | English |
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Pages (from-to) | 932-939 |
Number of pages | 8 |
Journal | Molecular Simulation |
Volume | 37 |
Issue number | 11 |
DOIs | |
Publication status | Published - 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.