skip to main content

Title: Note: Recombination of H{sup +} and OH{sup -} ions along water wires

Transport and recombination of hydrogen and hydroxide ions along a hydrogen-bonded water wire are studied by molecular dynamics simulation using a dissociating model for water. The results are compared with a recent CP-MD study of neutralization in bulk water [A. Hassanali, M. K. Prakrash, H. Eshet, and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 108, 20410 (2011)]. The translocation of H{sup +} and OH{sup -} along the wire is faster than in the bulk water, followed by compression of the water wire when two water molecules separate the transported ions. Neutralization occurs with the concerted transfer of three protons as in the bulk water, followed by energy dissipation along the water chain.
Authors:
 [1] ;  [2]
  1. Department of Chemistry, Kyungsung University, Busan 608-736 (Korea, Republic of)
  2. Department of Chemistry, University of Maine, Orono, Maine 04469 (United States)
Publication Date:
OSTI Identifier:
22121679
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 3; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANIONS; COMPRESSION; DISSOCIATION; ENERGY LOSSES; HYDROGEN; HYDROGEN IONS 1 PLUS; HYDROXIDES; MOLECULAR DYNAMICS METHOD; PROTONS; RECOMBINATION; SIMULATION; TRANSLOCATION; WATER