Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous
DONG Shun-Le, WANG Yan
Department of Physics, Ocean University of China, Qingdao 266071
Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous
DONG Shun-Le;WANG Yan
Department of Physics, Ocean University of China, Qingdao 266071
关键词 :
83.20.Jp ,
61.43.-j ,
64.70.Kb ,
61.20.Ja
Abstract : We put 5kbar and 12kbar on perfect ice Ih lattice at 77K and 180K. After 30000 simulation steps (in units of 10-15 s), high-density amorphous ice is formed. Four-site simple-pair potential TIP4P is used
for molecular interactions and the rigid molecular model is employed. Phase transition processes are fitted by an exponential function, and different phase transition times τ are obtained from O-O radial distribution functions (366 and 359fs for 77K and 180K) and O-O-O angle distribution functions (126 and 116fs for 77K and 180K).
Key words :
83.20.Jp
61.43.-j
64.70.Kb
61.20.Ja
出版日期: 2005-12-01
引用本文:
DONG Shun-Le;WANG Yan. Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous[J]. 中国物理快报, 2005, 22(12): 3203-3205.
DONG Shun-Le, WANG Yan. Molecular Dynamical Simulation of Ice Phase Transition: Ice Ih to High-Density Amorphous. Chin. Phys. Lett., 2005, 22(12): 3203-3205.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2005/V22/I12/3203
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