TY - JOUR
T1 - Relevance of hydrogen bond definitions in liquid water
AU - Matsumoto, Masakazu
N1 - Funding Information:
The author thanks Professor I. Ohmine for discussions and critical reading of manuscript drafts. This work is partially supported by the Grant-in-Aid for Scientific Research on “Meso-timescale dynamics of crystallization” (Grant No. 14,077,210) from the Ministry of Education, Science and Culture. Calculations were carried out partly by using the supercomputers at Nagoya University Information Technology Center and at the Research Center for Computational Science of Okazaki National Institute.
PY - 2007
Y1 - 2007
N2 - To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Parameters of five popular hydrogen bond definitions are optimized, for example. The optimal choice of parameters for the hydrogen bond definitions accentuates the binary nature of the hydrogen bonding and the intrinsic network topology of liquid water, especially at the low temperature region. The framework provides a solid basis for network analyses, which have been utilized for water, and is also useful for designing new hydrogen bond definitions.
AB - To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Parameters of five popular hydrogen bond definitions are optimized, for example. The optimal choice of parameters for the hydrogen bond definitions accentuates the binary nature of the hydrogen bonding and the intrinsic network topology of liquid water, especially at the low temperature region. The framework provides a solid basis for network analyses, which have been utilized for water, and is also useful for designing new hydrogen bond definitions.
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U2 - 10.1063/1.2431168
DO - 10.1063/1.2431168
M3 - Article
AN - SCOPUS:33846985339
SN - 0021-9606
VL - 126
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 5
M1 - 054503
ER -