超临界水的分子动力学模拟

doi:10.3866/PKU.WHXB19991112

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

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Molecular Dynamics Simulation of Supercritical Water

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

Nanjing University of Chemical Technology,Nnjing 210009

Received:1999-01-11 Revised:1999-04-19 Published:1999-11-15
Contact: Lu Xiao-Hua

Abstract

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

Zhou Jian, Lu Xiao-Hua, Wang Yan-Ru, Shi Jun. Molecular Dynamics Simulation of Supercritical Water[J].Acta Phys. -Chim. Sin., 1999, 15(11): 1017-1022.

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Molecular Dynamics Simulation of Supercritical Water

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