期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4937376
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资金
- Alexander von Humboldt Foundation
- Klaus Tschira Foundation
- BBSRC [BB/K001558/1]
- Biotechnology and Biological Sciences Research Council [BB/K001558/1] Funding Source: researchfish
- BBSRC [BB/K001558/1] Funding Source: UKRI
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. (C) 2015 Author(s).
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