Dynamics of Water in the Solvation Shell of an Iodate Ion: A Born-Oppenheimer Molecular Dynamics Study

The Journal of Physical Chemistry. B
Bikramjit Sharma, Amalendu Chandra

Abstract

The iodate ion has an anisotropic structure and charge distribution. It has a pyramidal shape with the iodine atom located at the peak of the pyramid. The water molecules interact differently with the positively charged iodine and the negatively charged oxygen atoms of this anion, giving rise to two distinct solvation shells. In the present study, we have performed ab initio Born-Oppenheimer molecular dynamics simulations to investigate the dynamics of water molecules in the iodine and oxygen solvation shells of the iodate ion and compared the behavior with those of the bulk. The dynamics of water is calculated for both the BLYP and the dispersion-corrected BLYP-D3 functionals at room temperature. The dynamics of water in the solvation shells at higher temperatures of 353 and 330 K has also been investigated for the BLYP and BLYP-D3 functionals, respectively. The hydrogen bond dynamics, vibrational spectral diffusion, orientational and translational diffusion, and residence dynamics of water molecules in the two solvation shells are looked at in the current study. The ion-water hydrogen bond dynamics is found to be somewhat faster than that for water-water hydrogen bonds in the bulk, which can be attributed to a ring-like elect...Continue Reading

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Citations

Sep 16, 2020·The Journal of Physical Chemistry. B·Anjali GaurSundaram Balasubramanian
Oct 29, 2021·The Journal of Physical Chemistry. B·Sharmistha DasAnindya Datta

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