查看文章

Significant methodological progress has been made over the years in the development of Monte Carlo algorithms capable of predicting phase equilibrium properties for model systems. 1–4 A commonly used simulation method is the Gibbs ensemble Monte Carlo method of Panagiotopoulos. 1 This method utilizes two physically detached but thermodynamically connected boxes representative of the coexisting phases. Particle transfers and volume exchanges between the boxes lead to establishment of phase equilibrium. The Gibbs ensemble method provides information at a single temperature for which the simulation was performed. The calculations must be repeated at different temperatures in order to cover the entire coexistence range, which is, in principle, a tedious and time consuming process. An alternative technique by Ferrenberg and Swendsen5 has potentially higher efficiency by increasing the amount …