Towards the correct microscopic structure of aqueous CsCl solutions with a comparison of classical interatomic potential models
Journal of Molecular Liquids(2022)
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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