Udo Schnupf, June 10, 2016

 

Theoretical Chemistry Colloquium

June 10, 2016 (Fri), 16:00-

ITbM 1st floor meeting room

Water Structuring Above Planar Hydrophobic Surfaces

Assistant Prof. Udo Schnupf
Department of Chemistry & Biochemistry
Bradley University
Peoria, IL, U.S.A.

Abstract: Many important biological solutes posse not only polar and hydrogen bonding functionalities, but also weakly-hydrating, or hydrophobic, surfaces. Theories of the hydration of such surfaces predict that their solvent interactions will change from a wetting type interaction to a dewetting regime as a function of the solute size, with a gradual transition in behavior taking place around characteristic lengths of ~1nm. Aggregations of non-polar species over this size range will undergo a transition from being dominated by entropy to being dominated by enthalpy. These transitions can be understood in part in terms of the geometries required of the solvating water molecules. We report here a series of simulations in aqueous solution of organic molecules with planar faces of increasing size.


From Udo Schnupf, June 10, 2016. Posted by Irle QC on 6/23/2016 (31 items)

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