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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 8
BKCSDE 27(8)
August 20, 2006 

 
Title
Molecular Dynamics Simulation Study of the Ionic Mobility of OH- Using the OSS2 Model
Author
Song Hi Lee
Keywords
Molecular dynamics simulation, OSS2 potential, Ionic mobility of OH-, Grotthus chain mechanism.
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.
Page
1154 - 1158
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