GOALI: Retention Processes in Chromatography: A Molecular Simulation Study

GOALI：色谱保留过程：分子模拟研究

• 批准号: 0213387
• 负责人: Joern Ilja Siepmann
• 金额: $ 32.4万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-08-15 至 2006-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0213387&HistoricalAwards=false
• 关键词: GOALI; Retention; Processes; Chromatography; Molecular

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.

在该项目的支持下，在分析和表面化学计划的支持下，乔恩·伊利亚·西普曼（Joern Ilja Siepmann）教授，明尼苏达大学的大学和Rohm＆Haas Corporation的Mark Schure博士将使用分子模拟预测色谱保留时间并阐明分子级别的过程，即，重新分配或互化的重新分配加油，促进，并撰写，并促进，以促进，并促进，并在此撰写，并促进，并促进，并促进，并促进了该过程，并促进了，并促进了，并促进了，并促进了，并促进了该过程。液体和胶束色谱法。 这些模拟将采用蒙特卡洛方法和可转移力场，以允许以色谱应用所需的精确性和准确性进行计算。 此外，色谱保留过程的动力学将使用介观尺度的晶格 - 流体玻尔兹曼模拟研究。色谱分离和复杂样品的分析在化学和药学科学和工业的研究和开发中起关键作用。 该项目结合了大学和行业的研究小组，以预测色谱保留时间；保留时间的差异使色谱法将一种化合物或蛋白质与另一种化合物分离。 这些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进行。 另外，将计算出流动相中的化合物和蛋白质的流量。 基于粒子的计算机模拟将对有助于色谱分离的因素提供分子级的理解，这是工业规模分离的下一代和微流体分离所需的知识。 密切的大学 - 工业合作为参加该项目的本科生和研究生提供了独特的培训。