Chin. Phys. Lett.  2002, Vol. 19 Issue (4): 524-527    DOI:
Original Articles |
Structural Properties of Water by a Flexible Water Model
LIANG Yun-Feng;ZHU Zhen-Gang;LIU Chang-Song
Laboratory of Internal Friction and Defects in Solids, Institute of Solid State Physics, Chinese Academy of Sciences,P. O. Box 1129, Hefei 230031
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LIANG Yun-Feng, ZHU Zhen-Gang, LIU Chang-Song 2002 Chin. Phys. Lett. 19 524-527
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Abstract The structural properties of water at different temperatures have been investigated using a flexible water model in the isothermal-isobaric ensemble. With decreasing temperature, the tetrahedrality of the distribution of the water molecules around the central water molecule is enhanced, and the hydrogen bonds become more linear. By means of a conjugate gradient energy minimization, dynamical configurations at various temperatures have been mapped onto nearby potential-energy minima, the 50°-60°peak (P1) in the distribution function of the O-O-O angle of a trimer becomes far smaller. However there appears to be a small but observable temperature dependence of P1, i.e., the higher the temperature, the higher the P1 intensity.



Keywords: 61.20.-p      61.20.Ja     
Published: 01 April 2002
PACS:  61.20.-p (Structure of liquids)  
  61.20.Ja (Computer simulation of liquid structure)  
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https://cpl.iphy.ac.cn/       OR      https://cpl.iphy.ac.cn/Y2002/V19/I4/0524
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