Towards the correct microscopic structure of aqueous CsCl solutions with a comparison of classical interatomic potential models

Journal of Molecular Liquids(2022)

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摘要
•Aqueous CsCl solutions were investigated by comparing molecular dynamics simulations using 30 different force fields.•Models compatible with experimental diffraction and EXAFS data were identified; a structural description was presented.•Contact ion pairing is significant; the number of water molecules and counterions together is 7 around Cl−, for Cs+ it is 9.•Some H-bonds of water molecules are replaced by Cs+-O and Cl−-H connections keeping the total coordination of water constant.•Cl− ions are incorporated into the H-bonded network of water molecules, together they form a percolating network.
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关键词
Molecular dynamics,Aqueous solutions,Cesium chloride,Ion-water potential model,Structure
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