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分子模拟在反相液相色谱分离机理研究中的应用

Application of molecular simulation in reversed phase liquid chromatography
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摘要 分子模拟技术是近些年发展起来的一门新兴计算化学技术。本文简要介绍了四种常用的分子模拟方法在反相液相色谱分离机理研究中的应用。详细阐述了采用分子动力学模拟法研究固定相的烷基链构象变化、流动相中溶剂分子与溶质分子间相互作用等与溶质的色谱保留过程的关系。 Molecular simulation as a promising technology of computational chemistry has been rapidly developed in recent years. This paper introduces four general molecular simulation methods and some applications on separation mechanism for reversed phase liquid chromatography.
作者 毛炜 窦潇 王华 韩金玉
机构地区 天津大学化工学院化学工艺系
出处 《计算机与应用化学》 CAS CSCD 北大核心 2007年第4期524-528,共5页 Computers and Applied Chemistry
关键词 分子模拟 反相液相色谱 分离机理 molecular simulation, reversed phase liquid chromatography, separation mechanism
分类号 O242.1 [理学—计算数学]
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计算机与应用化学
2007年 第4期

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