物理化学学报 >> 1999, Vol. 15 >> Issue (11): 1017-1022.doi: 10.3866/PKU.WHXB19991112

研究论文 上一篇    下一篇

超临界水的分子动力学模拟

周健, 陆小华, 王延儒, 时钧   

  1. 南京化工大学化学工程系,南京 210009
  • 收稿日期:1999-01-11 修回日期:1999-04-19 发布日期:1999-11-15
  • 通讯作者: 陆小华

Molecular Dynamics Simulation of Supercritical Water

Zhou Jian, Lu Xiao-Hua, Wang Yan-Ru, Shi Jun   

  1. Nanjing University of Chemical Technology,Nnjing 210009
  • Received:1999-01-11 Revised:1999-04-19 Published:1999-11-15
  • Contact: Lu Xiao-Hua

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.

关键词: 超临界水, 超临界水氧化法(SCWO), 分子动力学(MD), 分子模拟

Abstract:

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.

Key words: Supercritical water, Super critical wter oxidation(SCWO), Molecular dynamics(MD), Molecular simulation