摘要
采用分子动力学(MD)模拟的方法对超临界条件下水的结构及扩散性质进行了研究.模拟结果表明超临界条件下水分子之间的氢键作用明显减弱,分子极性大大降低.扩散性质与常温下相比,其大小约上升了两个数量级.
The hydrogen bond structure and diffusion behavior of water at supercritical states were investigated by MD simulation.A great number of new simulation data of radial distribution functions,hydrogen bond structures and diffusion properties of supercritical water were obtained.The hydrogen bond interaction between supercritical water molecules decreases dramatically whereas the diffusion properties of supercritical water increase by two orders of magnitude.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1999年第11期1017-1022,共6页
Acta Physico-Chimica Sinica
基金
江苏省自然科学基金!资助项目(BK97124)
关键词
超临界水氧化法
SCWO
分子动力学
废水处理
Supercritical water, Super critical water oxidation(SCWO), Molecular dynamics(MD), Molecular simulation
