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Effects of discrete charge clustering in simulations of charged interfaces
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
2010 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 6, no 10, 3205-3211 p.Article in journal (Refereed) Published
Abstract [en]

A system of counterions between charged surfaces is investigated, with the surfaces represented by uniform charged planes and three different arrangements of discrete surface charges - an equispaced grid and two different clustered arrangements. The behaviors of a series of systems with identical net surface charge density are examined, with particular emphasis placed on the long ranged corrections via the method of “charged slabs” and the effects of the simulation cell size. Marked differences are observed in counterion distributions and the osmotic pressure dependent on the particular representation of the charged surfaces; the uniformly charged surfaces and equispaced grids of discrete charge behave in a broadly similar manner, but the clustered systems display a pronounced decrease in osmotic pressure as the simulation size is increased. The influence of the long ranged correction is shown to be minimal for all but the very smallest of system sizes.

Place, publisher, year, edition, pages
2010. Vol. 6, no 10, 3205-3211 p.
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-122558DOI: 10.1021/ct100009mISI: 000282840600021OAI: oai:DiVA.org:uu-122558DiVA: diva2:310516
Available from: 2010-04-14 Created: 2010-04-14 Last updated: 2017-12-12Bibliographically approved

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Grime, John M. A.Khan, Malek O.

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