小分子溶质溶于液晶时活度系数的计算  

Activity Coefficient of Small Molecules in Liquid Crystal

作　　者：钟云霄[1] 张敏钊 王正刚[2] 

机构地区：[1]北京大学技术物理系,北京100871 [2]北京理工大学化工系,北京100081

出　　处：《Chinese Journal of Chemical Physics》1992年第4期301-305,共5页化学物理学报（英文）

基　　金：国家自然科学基金

摘　　要：本文改进了液晶的晶格模型,并用此改进模型计算了氯甲苯异构体在双-(对已氧基苯甲酸)-邻-甲基-对苯二酚酯、(MPBHxB)及双-(对辛氧基苯甲酸)-邻-甲基-对苯二酚酯(MPBOB)中的无限稀活度系数.应用比较合理的参量,计算结果与气相色谱所得结果比较符合.The lattice model of liquid crystal is improved by introducing a parameter δ in the equation of state, which is caused by a little deviation of potential energy from that of the equilibrium point.The unreasonable pressure in old littice model is eliminated and the pressure is almost preserved at 1 atm in this improved model. Using this model, we calculated the infinite dilute activity coefficients of isomers m-, o-, p-Chlortoluene in the MPBHxB and MPROB, the results are in agreement with experimental data of gas chromatography.

关 键 词：液晶 小分子溶质 活度系数 计算 

分 类 号：O753.2[理学—晶体学]