GOALI: Retention Processes in Chromatography: A Molecular Simulation Study

在这个由分析和表面化学项目支持的项目中，明尼苏达大学的Joern Ilja Siepmann教授和Rohm哈斯公司的Mark Schure博士将使用分子模拟来预测色谱保留时间并阐明分子水平的过程，即，本体分配或界面吸附，有助于气-液、反相液体和胶束色谱中的保留。 这些模拟将采用Monte Carlo方法和可转移力场，以实现色谱应用所需的精确度和准确度计算。 此外，还将使用介观尺度格子流体Boltzmann模拟研究色谱保留过程的动力学。色谱分离和复杂样品的分析在化学和制药科学和工业的研究和开发中发挥着关键作用。 该项目结合了来自大学和工业的研究小组，用于预测色谱保留时间的任务;正是保留时间的差异使色谱能够将一种化合物或蛋白质与另一种化合物或蛋白质分离。 预测将通过计算机模拟化合物和蛋白质吸收到色谱介质中来进行。 此外，还将计算移动的相中化合物和蛋白质的流量。 基于粒子的计算机模拟将提供有助于色谱分离的因素的分子水平的理解，下一代工业规模分离和微流体分离所需的知识。 密切的大学与工业界的合作为参与该项目的本科生和研究生提供了独特的培训。

In this project supported by the Analytical and Surface Chemistry Program, Professor Joern Ilja Siepmann and at the University of Minnesota and Dr. Mark Schure at Rohm & Haas Corporation will use molecular simulations to predict chromatographic retention times and to elucidate the molecular-level process, i.e., bulk partitioning or interfacial adsorption, that contribute to retention in gas-liquid, reversed-phase liquid, and micellar chromatography. These simulations will employ Monte Carlo methods and transferable force fields that allow for calculations with the precision and accuracy required for chromatographic applications. In addition, the dynamics of chromatographic retention processes will be investigated using mesoscopic-scale lattice-fluid Boltzmann simulations.Chromatographic separation and the analysis of complex samples play a pivotal role for research and development in the chemical and pharmaceutical sciences and industries. This project combines research groups from university and industry for the task of predicting chromatography retention times; it is the difference in retention times that allows chromatography to separate one compound or protein from another. The predictions will be made with computer simulations of the compounds and proteins absorption into the chromatographic media. In addition, the flow of the compounds and proteins in the mobile phase will be computed. The particle-based computer simulations will provide a molecular-level understanding of the factors contributing to chromatrographic separations, a knowledge that is required for the next-generation of industrial-scale separations and for microfluidic separations. The close university-industry collaboration affords unique training for the undergraduate and graduate students participating in this project.