Effects of discrete charge clustering in simulations of charged interfaces

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.

Khan, Malek O.Uppsala universitet,Fysikalisk kemi(Swepub:uu)malkh812 (författare)
Uppsala universitetFysikalisk kemi (creator_code:org_t)

Ingår i:Journal of Chemical Theory and Computation: American Chemical Society (ACS)6:10, s. 3205-32111549-96181549-9626

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