Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces

El Hage, Krystel and Gupta, Prashant Kumar and Bemish, Raymond and Meuwly, Markus. (2017) Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. Journal of Physical Chemistry Letters, 8 (18). pp. 4600-4607.

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Official URL: https://edoc.unibas.ch/94256/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:19 Apr 2023 05:54
Deposited On:19 Apr 2023 05:54

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