You are here

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

TitleSurface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling
Publication TypeJournal Article
Year of Publication2014
AuthorsBrorsen, KR, Pruitt, SR, Gordon, MS
JournalJournal of Physical Chemistry B
Volume118
Pagination14382-14387
Date Published12
Type of ArticleArticle
ISBN Number1520-6106
Accession NumberWOS:000349059700042
Keywordsacid, aqueous-solution, density-functional theory, dynamics, hydrogen, molecular-orbital method, proton transport, systems, valence-bond model, water liquid/vapor interface
Abstract

g waters predicts that the solvated proton most probably lies about 0.5-2.0 angstrom from the edge of the water cluster independent of the cluster size.

DOI10.1021/jp506906w
Custom 1

Chemical Physics

Custom 2

NSF