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 & Haas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，即体分配或界面吸附，这些过程有助于气液、反相液体和胶束色谱的保留。这些模拟将采用蒙特卡罗方法和可转移力场，允许计算具有色谱应用所需的精度和准确性。此外，色谱保留过程的动力学将使用介观尺度的晶格流体玻尔兹曼模拟进行研究。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发展中起着举足轻重的作用。这个项目结合了来自大学和工业界的研究小组来预测色谱保留时间；正是保留时间的不同使色谱法能够将一种化合物或蛋白质从另一种化合物或蛋白质中分离出来。这些预测将通过计算机模拟化合物和蛋白质被色谱介质吸收的过程来实现。此外，化合物和蛋白质在流动相中的流动将被计算。基于颗粒的计算机模拟将提供对色谱分离因素的分子水平理解，这是下一代工业规模分离和微流控分离所需的知识。紧密的校企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.