Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling | Zendy

Kurt R. Brorsen | Zendy; Spencer R. Pruitt | Zendy; Mark S. Gordon | Zendy

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Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling

Author(s) -

Kurt R. Brorsen,

Spencer R. Pruitt,

Mark S. Gordon

Publication year - 2014

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp506906w

Subject(s) - hydronium , chemistry , ion , cluster (spacecraft) , umbrella sampling , chemical physics , molecule , molecular dynamics , computational chemistry , inorganic chemistry , organic chemistry , computer science , programming language

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.

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