School of Chemical Engineering, University of Queensland , St. Lucia, Qld 4072, Australia.
J Phys Chem B. 2011 Sep 8;115(35):10509-17. doi: 10.1021/jp205497s. Epub 2011 Aug 12.
We introduce a new and effective Monte Carlo scheme to simulate adsorption on surfaces and in pores. The simulation box is divided into bins to account for the nonuniform distribution of particle density, and the new scheme takes into account the state of each bin and allows the maximum displacement length to vary with the bin density. The probability of acceptance of insertion and deletion from a bin depends on the density of the fluid in that bin, rather than on the average density in the whole simulation box. In other words, our scheme is local. We apply this new scheme to a canonical ensemble and a grand canonical ensemble, and because it is based on exchange of particles between bins of different density, we refer to this new method as Multibin Canonical Monte Carlo (Mu-CMC) and Multibin Grand Canonical Monte Carlo (Mu-GCMC). The process of particle exchange within the canonical ensemble makes the new scheme much more efficient, compared to conventional canonical ensemble simulation. We apply the new scheme to a number of adsorption systems to illustrate its potential.
我们介绍了一种新的、有效的蒙特卡罗模拟方法，用于模拟表面和孔隙中的吸附。模拟盒被分成了多个箱，以考虑粒子密度的不均匀分布，并且新方案考虑了每个箱的状态，并允许最大位移长度随箱密度而变化。从一个箱中插入和删除的接受概率取决于该箱中流体的密度，而不是整个模拟盒中的平均密度。换句话说，我们的方案是局部的。我们将这种新方案应用于正则系综和巨正则系综，由于它基于不同密度箱之间的粒子交换，因此我们将这种新方法称为多箱正则蒙特卡罗（Mu-CMC）和多箱巨正则蒙特卡罗（Mu-GCMC）。在正则系综中，粒子在箱之间的交换过程使得新方案比传统的正则系综模拟更加高效。我们将新方案应用于一些吸附系统，以说明其潜力。
