Ab Initio Molecular Dynamics Simulation Diffusion Mechanism of .OH Radical in Liquid Water

摘要

Water occupies over 70% in a cell and clouds cover approximately 60% of the earth's surface. The radiation of high-energy particles (γray, heavy ions, election) on liquid water generate copious quantities hydroxyl radial (OH). The OH which is open shell radial species initiates many of the cycle of the chemistry of atmosphere and governs many chemical and biological processes in nature. Due to difficulties in direct measurements