DOI: 10.1063/1.438042. Aspects of the percolation process for hydrogen-bond networks in water

Aspects of the percolation process for hydrogen-bond networks in water

10.1063/1.438042

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Sets of configurations selected from three molecular dynamics simulations for liquid water have been analyzed for the distribution of hydrogen-bond clusters. Two simulations correspond to water at 1 g cm−3, while the third corresponds to highly compressed water at 1.346 g cm−3. An energy criterion was adopted for existence of a hydrogen-bond between two molecules. As the cutoff value for bonding increases (becomes more permissive), a bond percolation threshold is encountered at which initially disconnected clusters suddenly produce a large space-filling random network. At least for the model studied, any chemically reasonable definition of ’’hydrogen-bond’’ leads to this globally connected structure though a few disconnected fragments inhabit its interior. Although some polygonal closures can exist, the critical percolation threshold is apparently well predicted by Flory’s theory of the gel point for dendritic polymerization.

Bibliography

Geiger, A., Stillinger, F. H., & Rahman, A. (1979). Aspects of the percolation process for hydrogen-bond networks in water. The Journal of Chemical Physics, 70(9), 4185â4193.

Authors 3

A. Geiger (first)
F. H. Stillinger (additional)
A. Rahman (additional)

References 21 Referenced 265

10.1063/1.1681229 / J. Chem. Phys. (1974)
10.1063/1.1681836 / J. Chem. Phys. (1974)
10.1021/ja00805a003 / J. Am. Chem. Soc. (1973)
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10.1021/ja01856a061 / J. Am. Chem. Soc. (1941)
10.1063/1.1723803 / J. Chem. Phys. (1943)
{'key': '2024020918011486400_r7', 'first-page': '179', 'volume': '2', 'year': '1973', 'journal-title': 'J. Solution Chem.'} / J. Solution Chem. (1973)
10.1063/1.1679900 / J. Chem. Phys. (1973)
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10.1021/j100693a010 / J. Phys. Chem. (1971)
10.1021/ja00781a003 / J. Am. Chem. Soc. (1972)
10.1021/j100608a017 / J. Phys. Chem. (1974)
{'key': '2024020918011486400_r15'}
10.1103/RevModPhys.45.574 / Rev. Mod. Phys. (1973)
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 5:52 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:01 p.m.)
Indexed	2 months ago (June 26, 2025, 12:48 a.m.)
Issued	46 years, 4 months ago (May 1, 1979)
Published	46 years, 4 months ago (May 1, 1979)
Published Print	46 years, 4 months ago (May 1, 1979)

Funders 0

None

BibTeX

@article{Geiger_1979, title={Aspects of the percolation process for hydrogen-bond networks in water}, volume={70}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438042}, DOI={10.1063/1.438042}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Geiger, A. and Stillinger, F. H. and Rahman, A.}, year={1979}, month=may, pages={4185–4193} }

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