高校化学工程学报2001，Vol.15Issue(1)：6-10,5.
超临界水中气体扩散系数的分子动力学模拟
Molecular Dynamics Simulation for Diffusion Coefficients of Gases in Supercritical Water
摘要
Abstract
Supercritical water oxidation (SCWO) is a new technique for waste treatment. Some toxic organic materials can be oxidized rapidly into H2O, CO2, N2 and other nontoxic inorganic materials. The diffusion coefficients of gases are necessary for development of this technique. The experimental data about the diffusion coefficients of gases in supercritical water are difficult to obtain. Molecular dynamics simulation (MD) was employed to calculate the infinite dilute diffusion coefficients of oxygen and nitrogen in supercritical water ranging from 703.2K to 763.2K and from 30MPa to 45MPa. The results obtained show that the diffusion coefficients in supercritical water are one or two orders of magnitude higher than those at normal conditions. The diffusion constant increases with temperature, but decreases with pressure. The diffusion coefficients of oxygen are larger than those of nitrogen.关键词
超临界水/扩散系数/分子模拟/分子动力学分类
化学化工引用本文复制引用
肖吉,陆九芳,陈健,李以圭..超临界水中气体扩散系数的分子动力学模拟[J].高校化学工程学报,2001,15(1):6-10,5.
