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
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
关键词 ：
61.20.-p ,
61.20.Ja
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.
Key words ：
61.20.-p
61.20.Ja
出版日期: 2002-04-01
:
61.20.-p
(Structure of liquids)
61.20.Ja
(Computer simulation of liquid structure)
引用本文:
LIANG Yun-Feng;ZHU Zhen-Gang;LIU Chang-Song. Structural Properties of Water by a Flexible Water Model[J]. 中国物理快报, 2002, 19(4): 524-527.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2002/V19/I4/524
[1]
BIAN Xiu-Fang;SUN Bao-An;HU Li-Na. Medium-Range Order Structure and Fragility of Superheated Melts of Amorphous CuHf Alloys
[2]
SUN Qiang;ZHENG Hai-Fei. Liquid Water Structure from Anomalous Density under Ambient Condition
[3]
SUN Yong-Li;SUN Min-Hua;LI Jia-Yun;WANG Ai-Ping;MA Cong-Xiao;CHENG Wei-Dong;LIU Fang. Molecular Dynamics Simulation of Cage Effect in the Glass Transition of Argon
[4]
DONG Shun-Le;WANG Yan. Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous
[5]
LI Wei-Hua; MA Hong-Ru. Effective Depletion Potential of Colloidal Spheres
[6]
TIAN Xue-Lei;SHEN Jun;SUN Jian-Fei;Li Qing-Chun. A New Model for Microstructure of Liquid Metals
[7]
LI Guang-Xu;LIU Chang-Song;ZHU Zhen-Gang. Universal Scaling Law for Atomic Diffusion and Viscosity in Liquid Metals
[8]
HONG Xin-Guo;TAMURA Kozaburo. A Reverse Monte Carlo Study on the Structure of Fluid Hg
[9]
LIU Rang-Su;DONG Ke-Jun;LI Ji-Yon;YU Ai-Bing;ZOU Rui-Ping. Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal Al System During Rapid Cooling Processes
[10]
WANG Jin-Zhao;CHEN Min;GUO Zeng-Yuan. Structure and Thermodynamic Properties of Liquid Transition
Metals with Different Embedded-Atom Method Models
[11]
WU Yong-Quan;JIANG Guo-Chang;YOU Jing-Lin;HOU Huai-Yu;CHEN Hui. A New Method for the Raman Spectra Calculation of Vitreous or Molten Silicate
[12]
LIU Rang-Su;LIU Hai-Rong;ZHENG Cai-Xing;LU Xiao-Yong;PENG Ping;LI Ji-Yong. Microstructure Transition of Liquid Metal Al During Heating and Cooling Processes
[13]
HUANG Shi-Ping;YOU Jing-Pin;JIANG Guo-Chang;F. Yoshida;XU Kuang-Di. A Molecular Dynamics Simulation of CaSiO3 Melt Under an Electric Field
[14]
ZONG Xiang-fu;WANG Xu;WENG Yu-min;YAN Ren-jin;TANG Guo-an;ZHANG Zhao-qiang. Thermal Stress Analysis of Floating-Gate Tunneling Oxide Electrically Erasable Programmable Read Only Memory During Manufacturing Process
[15]
WANG Zuo-wei;LIN Zhi-fang;TAO Rui-bao. Influence of the Size Distribution of Particles on the Viscous Property of an Electrorheological Fluid
2002, Vol. 19 
