Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces

Gupta, Prashant Kumar and Meuwly, Markus. (2012) Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces. Journal of Physical Chemistry B, 116 (35). pp. 10951-10959.

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Official URL: http://edoc.unibas.ch/dok/A6070421

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Fully atomistic simulations of water/methanol mixtures of varying compositions (80/20 and 50/50) at chromatographic interfaces with different functionalizations are presented. The dynamical properties in terms of equilibration times and solvent exchange dynamics are characterized and found to depend on the different systems on the nanosecond time scale. The solvent density profile and the structuring of the stationary phase differ for derivatizations including (−CN, NO2, −NH2, −C6H5) of the C18 chain. The time scale and intensity of the water exchange dynamics differs for the different realizations of the chromatographic systems and ranges from 200 to 500 ps. Water exchange rates depend on solvent composition as well as on the functionalization of alkyl chains. Simulations with acridine as a probe molecule provide atomistic insight into the slot model.
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:24 Apr 2017 09:43
Deposited On:01 Mar 2013 11:12

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