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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
Full Text	PDF

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