5 years ago

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces
Krystel El Hage, Prashant Kumar Gupta, Markus Meuwly, Raymond Bemish
Despite considerable effort, a molecular-level understanding of the mechanisms governing adsorption/desorption in reversed-phase liquid chromatography is still lacking. This impedes rational design of columns and the development of reliable, computationally more efficient approaches to predict the selectivity of a particular column design. Using state-of-the art, validated force fields and free-energy simulations, the adsorption thermodynamics of benzene derivatives is investigated in atomistic detail and provides a quantitative microscopic understanding of retention when compared with experimental data. It is found that pure partitioning or pure adsorption is rather the exception than the rule. Typically, a pronounced ∼1 kcal/mol stabilization on the surface is accompanied by a broad trough indicative of partitioning before the probe molecule incorporates into the mobile phase. The present findings provide a quantitative and rational basis to develop improved effective, coarse-grained computational models and to design columns for specific applications.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01966

DOI: 10.1021/acs.jpclett.7b01966

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