A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition |
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| Authors: | Zhongjun Liu L Herrera Van T Nguyen D Nicholson |
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| Institution: | 1. School of Chemical Engineering, University of Queensland , St Lucia, Australia;2. College of Materials and Metallurgy, Northeastern University , Shenyang, P.R. China;3. School of Chemical Engineering, University of Queensland , St Lucia, Australia |
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| 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. |
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| Keywords: | phase transition adsorption Monte Carlo simulation |
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