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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 technology is an emerging computational chemistry developed in recent years. This article briefly introduces the application of four common molecular simulation methods in the study of RP separation mechanism. The relationship between the change of the alkyl chain conformation of the stationary phase and the interaction between the solvent molecules and the solute molecules in the mobile phase and the chromatographic retention process of the solutes are described in detail by molecular dynamics simulation.