GOALI: CDS&E: Computationally-Guided Development of Chromatographic Phases with Improved Retention Characteristics and of Sustainable Mobile Phases

目标：CDS

• 批准号: 2003246
• 负责人: Joern Ilja Siepmann
• 金额: $ 44.96万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-09-01 至 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2003246&HistoricalAwards=false
• 关键词: GOALI; CDS& Computationally; Guided; Development

With support from the Chemical Measurement & Imaging program, and co-funding from the Interfacial Engineering program, Professor Siepmann and his group at the University of Minnesota-Twin Cities together with collaborators Mark Schure at Kroungold Analytical and Stephanie Schuster at Advanced Materials Technology are investigating processes used to separate the components of chemical mixtures and enable their analysis. Specifically, they are using advanced simulations to obtain a molecular-level understanding of chromatographic separation processes. “Separation science plays a critical role in maintaining our standard of living and quality of life,” as recently emphasized by the National Academies in a report entitled "A Research Agenda for Transforming Separation Science." Chromatography is an important approach to separations that exploits differences in the interactions of various chemicals with particles packed into a tube (a chromatographic column). Small differences in these interactions get magnified as the mixture passes through the chromatographic column enabling one compound to move more quickly through the column than another and thus, separate. This university-industry team is working to improve understanding of how modifications of the particle surfaces and the use of environmentally benign solvents impact the separation, thereby enabling improved chemical separation systems. This partnership is advancing the education and training of graduate, undergraduate, and high school students, with special efforts made to recruit students from traditionally underrepresented groups in Science, Technology, Engineering and Mathematics. This effort has relevance to advanced manufacturing as separations is one of the most expensive and time-consuming aspects of the production of industrial scale chemicals.The underlying principles of liquid and supercritical fluid chromatography are inherently complex, being dictated by the interplay of the sample with the stationary phase (porous solid substrate and bonded ligands) and the mobile phase (often a mixture of solvents). The Siepmann group and Kroungold Analytical are using Monte Carlo and molecular dynamics simulations with enhanced-sampling algorithms and transferable molecular-mechanics force fields to model and characterize interactions in hydrophilic stationary phases including zwitterionic phases; novel hydrophobic stationary phases with limited flexibility and wettability tuned by the addition of hydrophilic compounds; and supercritical carbon dioxide and hot, compressed water mobile phases. The team is also utilizing coarse-grained models to investigate retention of block copolymers in superficially porous particles. Advanced Materials Technology is leading an effort to carry out synergistic chromatographic measurements. The development of both stationary phases with improved retention characteristics and sustainable mobile phases is being advanced through the molecular-level insights derived from this work.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学测量与成像计划的支持下，并获得了界面工程计划的共同资助，Siepmann教授及其在明尼苏达大学 - 汤威大学（University of Minnesota-Twin Cities）的小组以及Kroungold Analytical Tinatementical的Mark Schure和高级材料技术的Stephanie Schuster的Mark Schure一起研究了用于分离化学混合物的组成部分，并进行分析。具体而言，他们正在使用高级模拟来获得对色谱分离过程的分子级别的理解。美国国家学院最近在一份名为“改变分离科学的研究议程”的报告中强调的那样，“分离科学在维持我们的生活水平和生活质量方面起着至关重要的作用。”色谱是分离的重要方法，可以利用各种化学物质与包装到管中的颗粒相互作用的差异（色谱柱）。当混合物通过色谱柱时，这些相互作用的小差异被放大，从而使一种化合物能够比另一个化合物更快地通过柱移动，从而分离。这个大学 - 行业团队正在努力提高人们对颗粒表面的修饰以及环境良性溶液的使用如何影响分离的理解，从而实现了改进的化学分离系统。这种合作伙伴关系正在推进研究生，本科和高中生的教育和培训，并特别努力从传统上代表性不足的科学，技术，工程和数学的群体中招募学生。这项工作与先进的制造业相关，因为分离是工业规模化学化学化学化学化学化学化学化学化学化学化学化学化学化学化学化学化学化学化学的最昂贵，最耗时的方面之一。液体和超临界流体色谱法的基本原理本质上是复杂的，是样品与固定相（多孔固体基础底物和粘合物和移动阶段）以及溶液混合物的相互作用的相互作用所决定的。 Siepmann组和Kroungold分析使用蒙特卡洛和分子动力学模拟，具有增强的采样算法和可转移的分子力学力场，以模拟和表征包括ZWITTRIONICON阶段的亲水固定相中的相互作用；新型疏水固定相具有有限的柔韧性和润湿性，并通过添加亲水性化合物调节；和超临界二氧化碳和热压缩水移动阶段。该团队还利用粗粒模型来研究超多孔颗粒中块共聚物的保留。先进的材料技术正在努力进行协同色谱测量。通过这项工作得出的分子级见解，这两个固定阶段都具有改善的保留特性和可持续的移动阶段的发展。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的影响标准通过评估来评估的支持。

项目成果

Characterization of Functionalized Chromatographic Nanoporous Silica Materials by Coupling Water Adsorption and Intrusion with Nuclear Magnetic Resonance Relaxometry

• DOI: 10.1021/acsanm.3c04330
• 发表时间: 2024-01
• 期刊: ACS Applied Nano Materials
• 影响因子: 5.9
• 作者: Carola Schlumberger;Carlos Cuadrado Collados;Jakob Söllner;Christoph Huber;D. Wisser;Hsiao-Feng Liu