Molecular Dynamics Simulation for the Geometry of Water Molecule in Liquid

Abstract

Abstract: Amolecular dynamics simulation for liquid water with the ab initio potential of water(MCYL)was applied to the investigation of the effects of the long and short-range interactions and of the liquid structure on the geometry of water molecule.The effective interaction ranges which influences the changes of the geometry of water molecule were also in vestigated.The simulated pair radial distribution functions of liquid water and the changes of the bond length and the bond angle of water molecule were compared well with those from experiments.The study shows that besides the effects of H-bond, the geometry of water molecule in liquid is greatly influenced by the order structure of the liquid.The changes in the bond angle of water molecule are very sensitive to the order structure of the liquid, while the changes in the bond length are not so.The second-nearest neighbors of a water molecule seem to play an important role in the changes of the bond angle.

Key words: Liquid water, Molecular dynamics simulation, Geometry, MCYL potential

TrendMD:

GU Jian-De, TIAN An-Min, YAN Guo-Sen. Molecular Dynamics Simulation for the Geometry of Water Molecule in Liquid[J]. Chem. J. Chinese Universities, 1994, 15(6): 886.

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Molecular Dynamics Simulation for the Geometry of Water Molecule in Liquid

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