| 基于UNIFAC基团贡献法的计算机辅助分子设计 |
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| 引用本文： | 赵新合,吴卫生.基于UNIFAC基团贡献法的计算机辅助分子设计[J].广东化工,2005,32(6):36-39. |
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| 作者姓名： | 赵新合 吴卫生 |
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| 作者单位： | 陕西省石油化工学校,陕西,西安,710061;上海交通大学,化工系,上海,200240 |
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| 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。
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| 关 键 词： | UNIFAC基团贡献法 分子设计 基团组合 |
| 修稿时间： | 2005年5月31日 |
A Method of Computer-Aided Molecular Design Based on UNIFAC Group Contributions |
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| Zhao Xinhe,Wu Weisheng.A Method of Computer-Aided Molecular Design Based on UNIFAC Group Contributions[J].Guangdong Chemical Industry,2005,32(6):36-39. |
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| Authors: | Zhao Xinhe Wu Weisheng |
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| Abstract: | 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. |
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| Keywords: | UNIFAC group contributions molecular design group combination |
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