GOALI: Molecular simulation studies of structure and retention in liquid chromatography systems

明尼苏达大学的J. Ilja Siepmann教授和他的合作者Rohm &amp； Haas公司的Mark Schure博士得到了分析和表面化学项目（由工程理事会的GOALI项目共同资助）的支持，使用分子模拟来预测色谱保留时间，并推进对控制液相色谱保留的分子水平过程的理解。高效的蒙特卡罗模拟技术和可转移的力场使计算具有色谱应用所需的精度和准确性。研究了广泛的反相液相色谱系统和多孔聚合物单体的溶剂/基质界面的保留问题。色谱分离和复杂样品的分析在化学、制药、食品和环境科学和工业的研究和发展中起着关键作用。从这个项目中获得的分子水平的知识将极大地帮助“下一代”色谱分离技术的发展。该项目还通过开发免费分发的基于网络的分子模拟软件包，为网络基础设施做出贡献。紧密的校企合作关系为参与的学生和博士后提供了独特的培训。

Professor J. Ilja Siepmann at the University of Minnesota and his collaborator Dr. Mark Schure at Rohm & Haas Corporation are supported by the Analytical and Surface Chemistry Program (with co-funding from the GOALI Program in the Engineering Directorate) to use molecular simulations to predict chromatographic retention times and to advance understanding of the molecular-level processes that govern retention in liquid chromatography. Efficient Monte Carlo simulation techniques and transferable force fields allow for calculations with the precision and accuracy required for chromatographic applications. Studies address retention in a wide range of reversed-phase liquid chromatography systems and at the solvent/matrix interface of porous polymeric monoliths.Chromatographic separation and the analysis of complex samples play pivotal roles for research and development in the chemical, pharmaceutical, food, and environmental sciences and industries. The molecular-level knowledge gained from this project will greatly aid the development of "next-generation" chromatographic separation technologies. The project also contributes to cyberinfrastructure through the development of freely distributed web-based molecular simulation packages. Close university-industry partnership affords unique training of participating students and postdoctoral associates.