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공공누리This item is licensed Korea Open Government License

Title
Hydrogen bond dynamics in liquid water: Ab initio molecular dynamics simulation
Author(s)
김철희염민선김은애
Publication Year
2016-01-12
Abstract
The effect of intermolecular interaction on the distribution of the harmonic vibrational frequencies of water molecules was investigated through ab initio molecular dynamics simulati ns based on the Born-Oppenheimer approach. For single water, the effect of the dynamics of the oxygen atom in single water and the simulation time step on the frequency distribution were examined. The distributions of the OH stretching and HOH bending vibrational frequencies of liquid water were compared to those of single water. The probability distribut ions of the change in OH bond length and the lifetime of the dangling OH bond were also obtained. The distribution of the frequencies was strongly affected by the long lifetime of the dangling OH bond, resulting in the formation of hydrogen bonds between water molecules.
Keyword
Ab Initio Molecular Dynamics Simulation; Born-oppenheimer Approach; Water; Hydrogen Bond; Vibrational Frequency
Journal Title
KOREAN JOURNAL OF CHEMICAL ENGINEERING
Citation Volume
33
ISSN
0256-1115
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14490
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART74920815
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