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.
Full text not available from this repository.
Official URL: https://edoc.unibas.ch/94256/
Downloads: Statistics Overview
Abstract
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 |
e-ISSN: | 1948-7185 |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Identification Number: | |
Last Modified: | 19 Apr 2023 05:54 |
Deposited On: | 19 Apr 2023 05:54 |
Repository Staff Only: item control page