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Computational Analytical Chemistry: Atomistic and Coarse Grained Simulations of Reversed Phase Liquid Chromatography

English title Computational Analytical Chemistry: Atomistic and Coarse Grained Simulations of Reversed Phase Liquid Chromatography
Applicant Meuwly Markus
Number 121806
Funding scheme Project funding
Research institution Physikalische Chemie Departement Chemie Universität Basel
Institution of higher education University of Basel - BS
Main discipline Physical Chemistry
Start/End 01.03.2009 - 28.02.2011
Approved amount 93'075.00
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Keywords (6)

Molecular Dynamics Simulations; Reversed Phase Liquid Chromotography; Retention Times; Coarse Grained MD; Liquid Chromatography; Analytical Chemistry

Lay Summary (English)

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Lay summary
Liquid chromatography (LC) is one of the most widely used analytical techniques in chemical industry. LC is a separation technique which is used to isolate particular compounds from a mixture. The technique typically involves a solvent mixture (often water with acetonitrile or methane) which consists of a hydrophic (water) and a hydrophilic (methane) component. The solute contains the compounds from which one or a few types of molecules should be isolated, and a solid support. The present work aims at elucidating the fundamental physico-chemical parameters which are responsible for selectivity in a chromatographic system by using atomistic simulations. To gain efficiency also more “coarse” representations of entire chemical groups will be used to access longer time scales.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
134954 Computational Analytical Chemistry: Molecular-Level Understanding of Interfacial Phenomena including Reversed Phase Liquid Chromatography from Atomistic Simulations 01.04.2011 Project funding

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