摘要
用正则系综测试粒子MonteCarlo(GCMC)方法模拟常温下空气(以氮气为代表)及其污染物微量有机物(以苯为例)的混合物中各组分的化学势.模拟中,氮气和苯分子采用LJ球型分子势能模型,采用Metropolis抽样及周期边界条件.通过模拟并拟合得到了在300.2K、苯的摩尔分数为0.0625 ,氮气及苯化学势与压力的关联式,以用于狭缝碳孔中该混合物体系的选择性吸附.
Canonical ensemble(NVT) Monte Carlo simulations have been carried out to get the chemical potentials of the mixture of nitrogen and benzene by the Widom test particle method.The Lennard-Jones potential model is adopted for the description of interactions between nitrogen and benzene molecules,respectively.The Metropolis sampling method and periodic boundary condition were used in the simulation.The polynomial approximation expressions of the reduced chemical potentials of benzene and nitrogen varying with the reduced pressure at 300.2K and yB=0.0625 obtained by polynomial fitting are to be used in the adsorptive simulation of this mixture.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2000年第3期253-257,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金!(29776004)
国家高性能计算基金!(970042)资助项目
关键词
MONTECARLO模拟
氮气
苯
化学势
气体混合物
Canonical ensemble, Monte Carlo simulation, Widom test particle method, Chemical potentials
