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

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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.