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

摘要

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.