Abstract
Abstract In this letter, we report the first computer simulation of the dynamics of water exchanging between the first and second solvation shells of H3O+. Employing different rate theories for chemical reactions such as the transition state theory, the Grote-Hynes theory, the reactive flux method, and the Impey-Madden-McDonald method, we calculate the solvent exchange rates from molecular dynamics simulations that account for explicit polarization effects. In addition, we also study water exchanges around OH- and find that the corresponding time scale is much smaller than that for H3O+.
Original language | English |
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Article number | 32903 |
Pages (from-to) | 30-34 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 628 |
DOIs | |
State | Published - May 16 2015 |
Externally published | Yes |
Funding
This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.