Department for the Modelling of Physico-Chemical Processes, Faculty of Chemistry, MCS University, Lublin, Poland.
J Phys Condens Matter. 2013 Jan 9;25(1):015001. doi: 10.1088/0953-8984/25/1/015001. Epub 2012 Nov 16.
Using Monte Carlo simulation methods in the grand canonical ensemble we have studied the behavior of mixed Ar-Kr, Ar-Xe and Kr-Xe monolayer films on the graphite basal plane. We have considered the adsorption of the lighter component, either argon or krypton, under the condition of a fixed chemical potential of the heavier component (krypton or xenon), as well as on the graphite surface with preadsorbed small amounts of a heavier noble gas. In both types of simulation the composition of the adsorbed layer is not conserved. We discuss the phase behavior of mixed films emerging from both types of 'computer experiment'. We also demonstrate that Monte Carlo simulation allows us to estimate the effects of preadsorbed xenon on the commensurate-incommensurate transition in the krypton monolayer film and gives the results that are in good quantitative agreement with experimental data.
我们使用巨正则系综中的蒙特卡罗模拟方法研究了混合 Ar-Kr、Ar-Xe 和 Kr-Xe 单层膜在石墨基面的行为。我们考虑了较轻组分（氩或氪）在较重组分（氪或氙）固定化学势条件下的吸附，以及在石墨表面预先吸附少量较重的稀有气体的情况下的吸附。在这两种类型的模拟中，吸附层的组成都不守恒。我们讨论了这两种“计算机实验”所产生的混合膜的相行为。我们还证明了蒙特卡罗模拟允许我们估计预吸附氙对氪单层膜的共格-非共格转变的影响，并给出了与实验数据非常吻合的结果。
