Preliminary Molecular Dynamics Simulations of the OSS2 Model for the Solvated Proton in Water

Bulletin of the Korean chemical society

Song Hi Lee¹ 

关键词: Molecular dynamics simulation;    OSS2 potential;    Solvated proton;    Grotthus chain mechanism.;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The OSS2(Ojame-Shavitt-Singer 2)[L. Ojame et al., J. Chem. Phys. 109, 5547 (1998)] model as a dissociable water model is examined in order to study the dynamics of H+ in water. MD simulations for 216 water system, 215 water + H+ ion system, and 215 water + OH- ion system using the OSS2 model at 298.15 K with the use of Ewald summation are carried out. The calculated O-H radial distribution functions for these systems are essentially the same and are in very good agreement with that obtained by Ojame.

【 授权许可】

Unknown