Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation

The Journal of Physical Chemistry. B
Marcel D Baer, Christopher J Mundy

Abstract

The molecular details of single ion solvation around Ca(2+) and ion-pairing of Ca(2+)···Cl(-) are investigated using ab initio molecular dynamics. The use of empirical dispersion corrections to the BLYP functional are investigated by comparison to experimentally available extended X-ray absorption fine structure (EXAFS) measurements that probe the first solvation shell in great detail. Besides finding differences in the free-energy for both ion-pairing and the coordination number of ion solvation between the quantum and classical descriptions of interaction, there were important differences found between dispersion corrected and uncorrected density functional theory (DFT). Specifically, we show significantly different free-energy landscapes for both coordination number of Ca(2+) and its ion-pairing with Cl(-) depending on the DFT simulation protocol. Our findings produce a self-consistent treatment of short-range solvent response to the ion and the intermediate to long-range collective response of the electrostatics of the ion-ion interaction to produce a detailed picture of ion-pairing that is consistent with experiment.

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Citations

Feb 18, 2016·The Journal of Physical Chemistry. B·Michael D DailyChristopher J Mundy
Mar 3, 2017·The Journal of Chemical Physics·M GalibJ L Fulton
May 17, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Mathieu SalanneBenjamin Rotenberg
Jan 9, 2020·Proceedings of the National Academy of Sciences of the United States of America·Ang GaoJohn D Weeks
Feb 2, 2018·Science Advances·Katja HenzlerJames J De Yoreo
Oct 11, 2017·Chemical Science·Timothy T DuignanChristopher J Mundy
Oct 4, 2018·The Journal of Chemical Physics·M GalibJ L Fulton
Mar 13, 2021·Journal of Chemical Theory and Computation·Joseph P Heindel, Sotiris S Xantheas
May 1, 2021·The Journal of Physical Chemistry Letters·Artem BaskinDavid Prendergast
May 4, 2021·The Journal of Physical Chemistry. B·Katie A MaerzkeRobert P Currier
Jun 18, 2021·Accounts of Chemical Research·Timothy T DuignanChristopher J Mundy
Feb 23, 2020·Journal of the American Chemical Society·Benjamin A LeggJames J De Yoreo
Mar 25, 2019·The Journal of Physical Chemistry. B·Deepak Ojha, Amalendu Chandra
Aug 31, 2017·Journal of the American Chemical Society·Yuno LeeChangbong Hyeon
Jul 20, 2019·The Journal of Physical Chemistry Letters·Artem Baskin, David Prendergast
Feb 15, 2019·The Journal of Physical Chemistry. B·Evangelia ZdraliSylvie Roke
Oct 5, 2021·The Journal of Physical Chemistry. B·Maria G Vazquez de VasquezHeather C Allen

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