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Hydrogen bonding in supercritical water: a Monte Carlo simulation

✍ Scribed by A.G. Kalinichev; J.D. Bass

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
660 KB
Volume
231
Category
Article
ISSN
0009-2614

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✦ Synopsis

A detailed analysis of hydrogen bonding in supercritical water is made from Monte Carlo simulations along the 773 K isotherm over a wide range of pressures from 10 to 10000 MPa. It is shown that an energetic definition of H-bonding is much more effective in separating H-bonded and non-bonded molecular pairs than the widely used geometric definition, whereas a combination of both may be yet preferable at high pressures. Compared to H bonds in liquid water, the H bonds at 773 K are, on average, 101 weaker, Sob longer, and more bent. The quantitative characteristics of supercritical H bonds remain almost invariant over the entire pressure range studied.

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