【摘 要】
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该论文综述了国内外有关分子模拟方法的分类、特点及其发展状况,重点介绍了国内外巨正则系综蒙特卡罗法(GCMC)在吸附分离领域的研究进展.通过把统计学中有关蒙特卡罗方法的基
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该论文综述了国内外有关分子模拟方法的分类、特点及其发展状况,重点介绍了国内外巨正则系综蒙特卡罗法(GCMC)在吸附分离领域的研究进展.通过把统计学中有关蒙特卡罗方法的基本原理和统计力学的系综概念,配分函数以及统计吸附理论有机结合起来,推导并阐述了巨正则系综蒙特卡罗模拟方法的数学模型及算法实现.用巨正则系综蒙特卡罗法对活性炭,分子筛和分子筛膜等常用吸附剂,进行了分子模拟研究.用12-6 Lennard-Jones势能函数,对体系的势能进行计算.狭缝孔模型,是活性炭的理想模式,用简单粒子的移动算法对氮气,甲烷及氩气吸附等温线进行了模拟.分子筛膜,作为一种特殊的吸附剂,对多组分分离和碳氢化合物的同分异构体分离有良好的选择性.实验制备了MFI型分子筛膜,并用XRD和SEM进行了表征.用GCMC法模拟了氮气,氧气,氖气,氩气,氦气在MFI型分子筛膜中的吸附等温线.结果表明,GCMC法的模拟结果与实验结果相一致.模拟吸附等温线类似于反正切曲线.计算相对密度与吸附压力对数的反正切值的相关与回归结果,证实二者存在高度正相关.各回归方程系数β,是一个表征吸附剂特性的特征常数,可以代表吸附剂的吸附能力.
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