화학공학소재연구정보센터
Chemical Physics Letters, Vol.628, 30-34, 2015
Water exchange dynamics around H3O+ and OH- ions
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+. (C) 2015 Published by Elsevier B.V.