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Title: Instantaneous, parameter-free methods to define a solute’s hydration shell

A range of methods are presented to calculate a solute’s hydration shell from computer simulations of dilute solutions of monatomic ions and noble gas atoms. The methods are designed to be parameter-free and instantaneous so as to make them more general, accurate, and consequently applicable to disordered systems. One method is a modified nearest-neighbor method, another considers solute-water Lennard-Jones overlap followed by hydrogen-bond rearrangement, while three methods compare various combinations of water-solute and water-water forces. The methods are tested on a series of monatomic ions and solutes and compared with the values from cutoffs in the radial distribution function, the nearest-neighbor distribution functions, and the strongest-acceptor hydrogen bond definition for anions. The Lennard-Jones overlap method and one of the force-comparison methods are found to give a hydration shell for cations which is in reasonable agreement with that using a cutoff in the radial distribution function. Further modifications would be required, though, to make them capture the neighboring water molecules of noble-gas solutes if these weakly interacting molecules are considered to constitute the hydration shell.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [4] ;  [4]
  1. Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg (Germany)
  2. (India)
  3. Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester M1 7DN (United Kingdom)
  4. (United Kingdom)
Publication Date:
OSTI Identifier:
22493349
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 23; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; ATOMS; CATIONS; CHEMICAL BONDS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DISTRIBUTION FUNCTIONS; HYDRATION; HYDROGEN; LENNARD-JONES POTENTIAL; MOLECULES; RARE GASES; SOLUTES; SOLUTIONS; SPATIAL DISTRIBUTION; WATER