基于UNIFAC基团贡献法的计算机辅助分子设计  

A Method of Computer-Aided Molecular Design Based on UNIFAC Group Contributions

作　　者：赵新合 吴卫生[2] 

机构地区：[1]陕西省石油化工学校,陕西西安710061 [2]上海交通大学化工系,上海200240

出　　处：《广东化工》2005年第6期36-39,共4页Guangdong Chemical Industry

摘　　要：本文论述了一种基于UNIFAC基团贡献法的计算机辅助分子设计方法。该方法采用UNIFAC模型中的基团概念,借助计算机技术来设计合成分子。主要涉及基团的分类和表征、基团的预选和可行分子结构的合成,同时本文编制了相应的分子设计程序。This paper introduced a method of computeraided molecular design based on UNIFAC Group Contributions. This method designed and synthesized molecular with the concept of group in UNIFAC model and the computeraided,it mainly included the following steps: classification and characterization of groups, preelection of groups and synthesis of feasible molecular structure. A corresponding computer program was also given.

关 键 词：计算机辅助分子设计 UNIFAC基团贡献法 分子设计程序 活度系数 可行分子结构 

分 类 号：O641[理学—物理化学] O6-39[理学—化学]