Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (11): 1017-1022.doi: 10.3866/PKU.WHXB19991112

• ARTICLE • Previous Articles     Next Articles

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


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