期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 19, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4935599
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资金
- National Institute of General Medical Sciences of the National Institutes of Health (NIH) [P30 GM103450]
- Arkansas Biosciences Institute
- National Science Foundation (NSF) [CHE0748628]
- Arkansas High Performance Computational Center through NSF [MRI-R2 0959124]
Simple non-polarizable potentials were developed for Na+, K+, Cl-, and Br- using the adaptive force matching (AFM) method with ab initio MP2 method as reference. Our MP2-AFM force field predicts the solvation free energies of the four salts formed by the ions with an error of no more than 5%. Other properties such as the ion-water radial distribution functions, first solvation shell water tilt angle distributions, ion diffusion constants, concentration dependent diffusion constant of water, and concentration dependent surface tension of the solutions were calculated with this potential. Very good agreement was achieved for these properties. In particular, the diffusion constants of the ions are within 6% of experimental measurements. The model predicts bromide to be enriched at the interface in the 1.6M KBr solution but predicts the ion to be repelled for the surface at lower concentration. (C) 2015 AIP Publishing LLC.
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