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http://dx.doi.org/10.5012/bkcs.2006.27.8.1154

Molecular Dynamics Simulation Study of the Ionic Mobility of OH- Using the OSS2 Model  

Lee, Song-Hi (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.27, no.8, 2006 , pp. 1154-1158 More about this Journal
Abstract
Anomalously high ionic mobilities of H+ and $OH^-$ are owing to the transfer of $H^+$ by the Grotthus chain mechanism. Molecular dynamics simulations for the system of 215 water including $OH^-$ ion at 298.15 K using the OSS2 model [J. Chem. Phys. 109, 5547 (1998)] as a dissociable water model with the use of Ewald summation were carried out in order to study the dynamics of $OH^-$ in water. The calculated ionic mobility of $OH^-$ is in good agreement with the experimental result and the Grotthus chain mechanism is fully understood.
Keywords
Molecular dynamics simulation; OSS2 potential; Ionic mobility of $OH^-$; Grotthus chain mechanism;
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