Structure of hydrogen-bonded associates in supercritical water under low and high pressures

被引：0
|
作者：
M. L. Antipova
D. L. Gurina
V. E. Petrenko
机构：
[1] Russian Academy of Sciences,G.A. Krestov Institute of Solution Chemistry
来源：
Russian Journal of Physical Chemistry A | 2013年 / 87卷
关键词：
supercritical water; dipole moment; molecular dynamics;
D O I：
暂无
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学科分类号：
摘要：
The character and structural features of hydrogen-bonded associates in sub- and supercritical water are studied by analyzing distributions of the dipole moments of water molecules at P = 40, 80, and 100 MPa and T = 373–773 K, calculated using Car-Parrinello molecular dynamics. The main types of hydrogen-bonded structures and their changes upon isobaric heating are determined. It is shown that clusters with tetrahedral configurations exist in supercritical water only under high pressure.
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页码：449 / 453
页数：4
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