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Graduate student wins FOMMS poster award

Recent research from the research group of Professor

Rebecca Lindsey has been awarded the Journal of Materials Chemistry poster prize at the 2015 conference on Foundations of Molecular Modeling and Simulations (FOMMS), which showcases advances in computational quantum chemistry, molecular simulation, and engineering applications. Molecular Modeling and the Materials Genome was the theme of FOMMS 2015.

Rebecca's presentation, entitled, "Chromatography: From Atoms to Columns," highlighted her work wherein molecular simulations and data mining are leveraged to further the field's understanding of precisely how chromatography works, and what can be done to make it work better. Her presentation highlighted (i) the development of an automated approach for the parameterization of potentials for bonded interactions of complex ligands encountered in HPLC stationary phases, (ii) investigation of the retention mechanism in green chromatography with hot, compressed water as the mobile phase, and (iii) a tool for column pair selection in two-dimensional liquid chromatography that utilizes the Hydrophobic Subtraction Model for the prediction of the resolution of 10,000 analytes in 300,000 column combinations.

Rebecca is completing her graduate studies in chemical physics and is advised by Professor Ilja Siepmann. In addition to the work on chromatographic systems funded by a grant from the National Science Foundation, her thesis research also includes an investigation of additive partitioning in surfactant aggregates that is jointly funded by the National Science Foundation and Procter & Gamble Co.