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Cited by 216Material Dynamics and PropertiesSpectroscopy and Quantum Chemical Studiesnanoparticles nucleation surface interactions

The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.

Large local energy fluctuations in water. II. Cooperative motions and fluctuations

Ohmine, Iwao, Tanaka, Hideki, Wolynes, Peter G.·1988·The Journal of Chemical Physics
DOI 10.1063/1.455536
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Abstract

Large local energy fluctuations in liquid water and their physical origin are investigated by using classical molecular dynamics (MD) calculation and quenching techniques. Performing a trajectory calculation of 100 ps, it is found that large rotational motions of individual water molecules, which are always associated with potential energy destabilization of 10–20 kcal/mol, occur once in about 10 ps. The stabilization and destabilization of the individual water molecules are induced by cooperative motions. In order to analyze these cooperative motions in the liquid water, the water structures are quenched to their local minima (called the inherent structures). Comparing the inherent structures successively visited by the system, it is found that collective motions of about 10–40 molecules localized in space occur in unstable regions. The potential energy fluctuation of an individual molecule can reach up to 15 kcal/mol even in the inherent structures. The strong potential energy correlation among neighboring molecules indicates these cooperative motions cause the ‘‘flip–flop’’-type energy exchanges; as a molecule is stabilized, another is to be unstabilized and vice versa. A flip-flop motion does not involve a (large) energy barrier but causes large energy fluctuations of the individual molecules. A large portion of potential energy fluctuations of the individual water molecules is accounted for as the superposition of fluctuations in the inherent structures and those in the normal modes build upon these structures.

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Crossref · 10.1063/1.455536

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Show all 58 references

Research works printed but not linked: 8

  1. 1986, J. Chem. Phys., 86, 1356
  2. 1986, J. Chem. Phys., 86, 1377
  3. 1975, J. Chem. Phys., 61, 4973
  4. 1977, J. Am. Chem. Soc., 99, 7423
  5. 1983, 28, 2408
  6. 1982, J. Chem. Phys., 77, 4156, 10.1063/1.444325 · DOI
  7. 1984, J. Chem. Phys., 81, 8214
  8. 1985, Adv. Chem. Phys., 62, 277

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Metadata

Authors
Ohmine, I., Tanaka, H., & Wolynes, P. G.
Affiliations
  • Institute for Molecular Science (JP)
  • Kyoto University (JP)
  • University of Illinois Urbana-Champaign (US)
ORCID
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1988-11-01
Volume
89
Issue
9
Pages
5852-5860
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.455536
OpenAlex
W1976062239
Cited by
216
References
58
Citations by year
2026: 4 · 2025: 3 · 2024: 2 · 2023: 3 · 2022: 2 · 2021: 4 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 3 · 2016: 6 · 2015: 3 · 2014: 3 · 2013: 1 · 2012: 3
FWCI
5.22
Type
journal article
Language
en
Open access
closed
Locations
The Journal of Chemical Physics (publishedVersion)
Funders
University of Illinois at Urbana-Champaign
Topics
  • Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › nanoparticles nucleation surface interactions
Keywords
liquid water, cooperative motion, inherent structures, collective molecular motion, normal modes

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