Molecular dynamics study of ice structural evolution

被引：3
作者：
Department of Physics, Ocean University of China, Qingdao 266100, China [1 ]
机构：
[1] Department of Physics, Ocean University of China
来源：
Chin. Phys. | 2008年 / 6卷 / 2175-2179期
关键词：
Amorphous ice; Molecule dynamics; Phase transition;
D O I：
10.1088/1674-1056/17/6/039
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics simulation is employed to study the structural evolution of low density amorphous ice during its compression from one atmosphere to 2.5 GPa. Calculated results show that high density amorphous ice is formed at an intermediate pressure of ∼1.0 GPa; the O-O-O bond angle ranges from 83° to 113°, and the O-H...O bond is bent from 112° to 160°. Very high density amorphous ice is obtained by quenching to 80 K and decompressing the ice to ambient pressure from 160K/1.3GPa or 160K/1.7GPa; and the next-nearest O-O length is found to be 0.310 nm, just 0.035 nm beyond the nearest O-O distance of 0.275 nm. © 2008 Chin. Phys. Soc. and IOP Publishing Ltd.
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页码：2175 / 2179
页数：4
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