Polarizable force fields for accurate molecular simulations of aqueous solutions of electrolytes, crystalline salts, and solubility: Li+, Na+, K+, Rb+, F−, Cl−, Br−, I−

Journal of Molecular Liquids（2022）

引用 7|浏览8

暂无评分

摘要

•Refined polarizable force fields predict aqueous solubility of alkali halide salts.•Spurious ion pairing in aqueous alkali halide solutions eliminated in simulations.•Accurate simulations of aqueous alkali halide solutions and crystals using polarizable force fields.

查看译文

关键词

Molecular simulation,Alkali halide,Polarizable,Force field,Molecular model,Solution,Electrolyte,Water,Solubility

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要