| 改进的分子设计方法在萃取剂选择中的应用 |
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| 引用本文： | 曾志勇,徐元源,郝栩,李永旺.改进的分子设计方法在萃取剂选择中的应用[J].计算机与应用化学,2009,26(2). |
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| 作者姓名： | 曾志勇 徐元源 郝栩 李永旺 |
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| 作者单位： | 1. 中国科学院山西煤炭化学研究所煤转化国家重点实验室,山西,太原,030001;中国科学院研究生院,北京,100049
2. 中国科学院山西煤炭化学研究所煤转化国家重点实验室,山西,太原,030001 |
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| 基金项目： | 国家杰出青年科学基金，中国科学院知识创新工程青年人才领域前沿项目 |
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| 摘 要： | 为解决萃取精馏中的萃取剂选择问题,本文提出一种改进的萃取剂分子设计方法,其特点是分别考察萃取剂基团在待分离体系中的溶解性能和分离选择性,结合Gani的官能团预选经验规则,对基团做一个较全面的筛选.以乙酸-水体系的萃取剂选择为实例证明,该方法有效解决了分子设计过程中的组合爆炸问题和基团选择的纯经验性的局限,提高了萃取剂选择的效率和准确性,为试验和工业生产提供了理论指导.
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| 关 键 词： | 官能团预选 分子设计 基团贡献法 |
Application of an optimized molecular design in selecting solvents for extractive distillation |
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| Zeng Zhiyong,Xu Yuanyuan,Hao Xu,Li Yongwang.Application of an optimized molecular design in selecting solvents for extractive distillation[J].Computers and Applied Chemistry,2009,26(2). |
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| Authors: | Zeng Zhiyong Xu Yuanyuan Hao Xu Li Yongwang |
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| Affiliation: | 1;2;1*;1.State Key Laboratory of Coal Conversion;Institute of Coal Chemistry;The Chinese Academy of Sciences;Taiyuan;030001;Shanxi;China;2.Graduate University of Chinese Academy of Sciences;Beijing;100049;China |
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| Abstract: | An optimized method of molecular design was proposed to choose the appropriate extraction solvents,which preselected the candidate groups by investigating their solubility and selectivity simultaneously for the separation system.Combining with Gani's group preselection rules,all groups were preselected comprehensively.Taking the selection of the extractive solvents for acetic acid-water as an example,it showed that the optimized method could solve the problems of the combinatorial explosion and the limitati... |
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| Keywords: | molecular design group preselection group contribution methods |
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