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Article
Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling
Journal of Physical Chemistry B
  • Kurt Ryan Brorsen, Iowa State University
  • Spencer Pruitt, Iowa State University
  • Mark S. Gordon, Iowa State University
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
11-1-2014
DOI
10.1021/jp506906w
Abstract

The surface affinity of the hydronium ion in water is investigated with umbrella sampling and classical molecular dynamics simulations, in which the system is described with the effective fragment potential (EFP). The solvated hydronium ion is also explored using second order perturbation theory for the hydronium ion and the empirical TIP5P potential for the waters. Umbrella sampling is used to analyze the surface affinity of the hydronium ion, varying the number of solvent water molecules from 32 to 256. Umbrella sampling with the EFP method predicts the hydronium ion to most probably lie about halfway between the center and edge of the water cluster, independent of the cluster size. Umbrella sampling using MP2 for the hydronium ion and TIP5P for the solvating waters predicts that the solvated proton most probably lies about 0.5–2.0 Å from the edge of the water cluster independent of the cluster size.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry B 118 (2014): 14382, doi:10.1021/jp506906w. Copyright 2014 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Kurt Ryan Brorsen, Spencer Pruitt and Mark S. Gordon. "Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling" Journal of Physical Chemistry B Vol. 118 Iss. 49 (2014) p. 14382 - 14387
Available at: http://works.bepress.com/mark_gordon/447/