Hydrogen bonding in supercritical water: a Monte Carlo simulation

A. G. Kalinichev, Jay D Bass

Research output: Contribution to journalArticle

Abstract

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, 10% weaker, 5% longer, and more bent. The quantitative characteristics of supercritical H bonds remain almost invariant over the entire pressure range studied.

Original languageEnglish (US)
Pages (from-to)301-307
Number of pages7
JournalChemical Physics Letters
Volume231
Issue number2-3
DOIs
StatePublished - Dec 23 1994

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Hydrogen bonds
Water
hydrogen
water
isotherms
simulation
Isotherms
liquids
Liquids
Monte Carlo simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Hydrogen bonding in supercritical water : a Monte Carlo simulation. / Kalinichev, A. G.; Bass, Jay D.

In: Chemical Physics Letters, Vol. 231, No. 2-3, 23.12.1994, p. 301-307.

Research output: Contribution to journalArticle

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