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Citation: Zhou Jian, Lu Xiao-Hua, Wang Yan-Ru, Shi Jun. Molecular Dynamics Simulation of Supercritical Water[J]. Acta Physico-Chimica Sinica, ;1999, 15(11): 1017-1022. doi: 10.3866/PKU.WHXB19991112 shu

Molecular Dynamics Simulation of Supercritical Water

1.
Nanjing University of Chemical Technology,Nnjing 210009

Received Date: 11 January 1999
Available Online: 15 November 1999

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.
- Supercritical water,
- Super critical wter oxidation(SCWO),
- Molecular dynamics(MD),
- Molecular simulation
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