期刊
JOURNAL OF CHEMICAL PHYSICS
卷 155, 期 6, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0060249
关键词
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资金
- Institute of Theoretical and Experimental Biophysics, Russian Academy of Sciences [N 075-00381-21-00]
- G. A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences [N 0077-2019-0033]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
- DOE [DE-AC05-76RL1830]
The renormalized formulation of SDFT, RSDFT, efficiently reconciles the co-existence of intra- and inter-molecular interaction regimes in molecular liquid systems. Critical assessment of RSDFT for hydrated ion systems shows significant improvement over traditional models and may be useful in coarse grained simulations.
The development of accurate statistical mechanics models of molecular liquid systems is a problem of great practical and fundamental importance. Site-density functional theory (SDFT) is one of the promising directions in this area, but its success hinges upon the ability to efficiently reconcile the co-existence of two distinct intra- and inter-molecular interaction regimes in a molecular liquid. The renormalized formulation of SDFT (RSDFT), which we have recently developed, resolves this problem by introducing an additional potential field variable that decouples two interaction scales and maps the molecular liquid problem onto the effective simple liquid mixture. This work provides a critical assessment of RSDFT for the hydrated ion system-a problem that historically has always been one of the most difficult cases for SDFT applications. Using a two-site model of water, we perform a comprehensive analysis of hydrated alkali metal and halogen ions, including both structural and free energy based characteristics. The results indicate that RSDFT provides a significant improvement over conventional three-dimensional reference interaction site model implementations and may prove useful in coarse grained simulations based on two-site solvent models.
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