NEW STRATEGY FOR COMPUTER-AIDED MOLECULAR DESIGN   OF THIRD COMPONENT IN SEPARATION PROCESS

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NEW STRATEGY FOR COMPUTER-AIDED MOLECULAR DESIGN OF THIRD COMPONENT IN SEPARATION PROCESS

Lin Jinqing 1,2 ,Li Haoran 1 and Han Shijun 1 (Department of Chemistry,Zhejiang University 1,Hangzhou?310027; College of Chemical Engineering, Huaqiao University 2,Quanzhou,Fujian?362011)

Online:2000-08-25 Published:2000-08-25

分离过程第3组分分子设计的一种新策略

林金清,李浩然,韩世钧

浙江大学化学系!杭州310027;华侨大学化工学院,福建泉州362011,浙江大学化学系!杭州310027,浙江大学化学系!杭州310027

Abstract

Abstract: A new strategy for computer-aided molecular design of third component in selective separation process is proposed and a group-connecting-fashion table is derived, which is supposed to be a complement to and an improvement of Ganis method. A computer soft-package is developed. By using the proposed strategy and the computer soft-package, all the possible combination of pre-selected number of groups can be obtained successfully. Several design examples are presented.

摘要： 提出一种新的基于基团贡献法设计并筛选选择性分离第 3组分的计算机辅助分子设计策略 ,推出由预选基团构成目标分子时必须遵循的组合方式表 ,对Gani等首创的同类设计方法做了补充和改进 ,并编制了相应的设计软件。应用本设计方法和设计软件 ,能从预选基团出发设计得到所有组合可能的目标分子 .列举了几个设计实例 .

CLC Number:

TQ015.9

Lin Jinqing 1,2 ,Li Haoran 1 and Han Shijun 1 (Department of Chemistry,Zhejiang University 1,Hangzhou?310027; College of Chemical Engineering, Huaqiao University 2,Quanzhou,Fujian?362011). NEW STRATEGY FOR COMPUTER-AIDED MOLECULAR DESIGN OF THIRD COMPONENT IN SEPARATION PROCESS[J]. .

林金清,李浩然,韩世钧. 分离过程第3组分分子设计的一种新策略 [J]. CIESC Journal.

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