Approximate rate constants for nonideal diffusion and their application in a stochastic model. Academic Article

abstract

• Rate constants are presented for diffusion in dilute nonideal solutions with or without the presence of a spatially varying potential field. Expressions for the rate constants have been derived by earlier workers, and essentially the same derivation is reviewed and expanded in this paper to justify the expressions used for the rate constants. The diffusion rate constants are used in a random walker model to demonstrate how solution nonidealities can be captured accurately using this approach. Examples are presented of ideal solute diffusion as well as nonideal diffusion of nonelectrolytes and simple electrolytes in water. The use of the approach to simulate advection is described, and a possible strategy for extending the approach to more concentrated solutions is briefly discussed.

authors

• Bullard, Jeffrey

published proceedings

• J Phys Chem A

author list (cited authors)

• Bullard, J. W.

citation count

• 21

complete list of authors

• Bullard, Jeffrey W

publication date

• March 2007

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

PubMed Central ID

• 17388286

Digital Object Identifier (DOI)

• 10.1021/jp0658391

start page

• 2084

end page

• 2092

volume

• 111

issue

• 11

URL

• http://dx.doi.org/10.1021/jp0658391