Ca2+ -Cl- Association in Water Revisited: the Role of Cation Hydration

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Mathieu SalanneBenjamin Rotenberg

Abstract

We investigate the dissociation of a Ca2+ -Cl- pair in water using classical molecular dynamics simulations with a polarizable interaction potential, parameterized from ab initio calculations. By computing the potential of mean force as a function not only of the interionic distance but also of the coordination numbers by water molecules, we show that it is necessary to use a collective variable describing the cation hydration in order to capture the dissociation mechanism. In the contact ion pair, the Ca2+ cation has a first coordination sphere containing 5 or 6 water molecules. The minimum free-energy path for dissociation involves a two-step process: First one or two additional water molecules enter the cation coordination shell, increasing the coordination number up to 7 with an almost fixed interionic distance. Then the dissociation of the ionic pair occurs at this fixed coordination number.

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Citations

Jan 9, 2020·Proceedings of the National Academy of Sciences of the United States of America·Ang GaoJohn D Weeks
Feb 23, 2021·The Journal of Physical Chemistry. B·Samuel P Niblett, David T Limmer
Feb 21, 2019·The Journal of Physical Chemistry. B·Carlos Nieto-Draghi, Bernard Rousseau

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