First principles molecular dynamics investigation on the water-ion interaction: A case of diluted CsI solution
Y Ding, CHEMICAL PHYSICS LETTERS, 760, 137996 (2020).
Diluted CsI solution as well as artificial single Cs+ and I- solutions are investigated by first principles molecular dynamics. It is revealed that the ions mainly affect water molecules within the first solvation shell, meanwhile shifting the water dipole moment distributions to smaller value regions. However, the water dynamics in terms of residence time, hydrogen bond dynamics and water reorientational dynamics is quite different in different simulated systems. Comparing the results from diluted CsI solution to single ion solutions, no cooperative or additive effect of ion pair is evident at the time scale of hundred picosecond.
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