基团贡献法确定简化空穴理论状态方程的分子参数  

Group Contribution Method for Estimation of Molecular Parametersin the Simplified Hole Theory Equation of State

作　　者：仲崇立[1] 汪文川[1] 卢焕章[1] 陈效宁 

机构地区：[1]北京化工大学化工系,宁波化工设计研究院,青岛化工学院计算机与化工研究所

出　　处：《高校化学工程学报》1995年第3期209-214,共6页Journal of Chemical Engineering of Chinese Universities

摘　　要：本文对作者开发的简化空穴理论状态方程的纯物质参数做了基团贡献处理，得到了１４个基团参数，可以较好地预测正构烷烃、异构烷烃、环烷烃、芳香烃及部分聚合物的热力学性质。The molecular parameters for pure components in the simplified hole theory equation of state proposed by the authors were treated by group contribution method in this work. 14 group parameters were obtained which can be used to predict the thermodynamic properties for n-paraffins,isoparaffins,cycloparaffins,aromatic hydrocarbons and some polymers with good accuracy.

关 键 词：基团贡献 聚合物 热力学性质 烷烃 分子参数 

分 类 号：O622.1[理学—有机化学] O63[理学—化学]