The effects of replacing the water model while decoupling water-water and water-solute interactions on computed properties of simple salts

被引:5
|
作者
Li, Jicun [1 ]
Wang, Feng [1 ]
机构
[1] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2016年 / 145卷 / 04期
基金
美国国家科学基金会;
关键词
INTERMOLECULAR POTENTIAL PARAMETERS; INITIO MOLECULAR-DYNAMICS; FREE-ENERGY DIFFERENCES; COMBINATION RULES; ION PARAMETERS; FORCE-FIELDS; SIMULATIONS; ACCURACY; APPROXIMATIONS; SOLVATION;
D O I
10.1063/1.4958955
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The effects of decoupling the water-water and water-solute interactions are studied with selected mono-valent ions as the solute. Using the ion-water cross terms developed for the BLYPSP-4F water model, we replaced the water potential with WAIL, TIP4P, and TIP3P without changing the ion-water parameters. When the adaptive force matching (AFM) derived BLYPSP-4F model is replaced by the other AFM derived WAIL model, the difference in ion properties, such as hydration free energies, radial distribution functions, relative diffusion constants, is negligible, demonstrating the feasibility for combining AFM parameters from different sources. Interestingly, when the AFM-derived ion-water cross-terms are used with a non-AFM based water model, only small changes in the ion properties are observed. The final combined models with TIP3P or TIP4P water reproduce the salt hydration free energies within 6% of experiments. The feasibility of combining AFM models with other non-AFM models is of significance since such combinations allow more complex systems to be studied without specific parameterization. In addition, the study suggests an interesting prospect of reusing the cross-terms when a part of a general force field is replaced with a different model. The prevailing practice, which is to re-derive all cross-terms with combining rules, may not have been optimal. Published by AIP Publishing.
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页数:7
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