Molecular Dynamics Simulation of High Temperature and Pressure Water

化学工业与工程

Chemcial Industry and Engineering

2008, Vol. 25

Issue (2) :160-165 DOI:

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Molecular Dynamics Simulation of High Temperature and Pressure Water

DONG Yan-ping,DONG Xiu-qin,ZHANG Min-hua(Key Laboratory for Green Chemical Technology,Ministry of Education,Tianjin University,Tianjin 300072,China)

(Key Laboratory for Green Chemical Technology,Ministry of Education,Tianjin University,Tianjin 300072,China

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Abstract Microscopic structure,hydrogen-bond and self-diffusion properties of high temperature and pressure water were investigated by using molecular dynamics(MD) simulation.Moreover,the average geometrical configuration of water molecules at different state were analyzed.It was found that,with increasing temperature,the average number of hydrogen bond in water decreased,and the average geometrical configuration of water molecules changed regularly,bond length became shorter and(H��O��H) angle became larger.The changes were remarkable around the supercritical point.The microscopic structures of sub-critical and super-critical water were different from that of ambient water.The calculated self-diffusion coefficients of water agreed well with the experimental ones within less than 5 percent relative error.

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Received 2008-03-15; published 2008-03-15

Cite this article:

DONG Yan-ping,DONG Xiu-qin,ZHANG Min-hua.Molecular Dynamics Simulation of High Temperature and Pressure Water[J] Chemcial Industry and Engineering, 2008,V25(2): 160-165

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