Across fields ranging from pharmaceuticals to forensics, chromatography remains one of the most widely used analytical separation techniques. Despite the ubiquity and maturity of this method, however, many of the details of the retention mechanism and structures in these systems remain unknown. Largely, this knowledge gap is due to the reliance on experimental retention measurements that yield only thermodynamic data, leaving researchers to fill in the void between thermodynamic quantities and the corresponding microscopic processes. Over the past 20 years, however, researchers have used molecular simulation to make strides towards understanding the microscopic phenomena governing retention in chromatographic systems. Ultimately, this research has offered valuable insights into the atomic-level functioning of chromatographic phases and of solvation that may contribute to a more streamlined column design process.<br/><br/>In the present work, computer simulations and empirical calculations are further leveraged to continue improving the field’s understanding of precisely how chromatography works, and what can be done to make it work better. A new method which utilizes simulated annealing in conjunction with configurational-bias Monte Carlo for the automated development of the bonded parts of force fields needed to simulate these systems will be discussed, retention mechanisms determined through the use of Gibbs Ensemble Monte Carlo simulations of chromatographic systems will be presented, and a new approach based on the empirical hydrophobic subtraction model for column pair selection in two-dimensional liquid chromatography will be shown.

Computers and chromatography: From atoms to columns

251st National Meeting (2016)

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