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

作者：Liu Zhongjun; Herrera L; Nguyen Van T; Do D D^*; Nicholson D

来源：Molecular Simulation, 2011, 37(11): 932-939.

DOI：10.1080/08927022.2011.578135

• phase transition
• adsorption
• Monte Carlo simulation

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.

• 出版日期2011
• 单位东北大学