TY - JOUR
T1 - Molecular Dynamics Study on Hydrogen Bond in Water (1st Report. Dependence of number and lifetime on temperature and density)
AU - Ohara, Taku
AU - Aihara, Toshio
PY - 1995
Y1 - 1995
N2 - A molecular dynamics study has been performed for water over wide ranges of temperature and density. The Carravetta-Clementi intermolecular potential model was applied for a system of 256 molecules. The liquid-vapor coexistence, near-critical and supercritical regions, and the region of compressed liquid having high density were extensively studied. The behavior of hydrogen bonds is analyzed in the present report. The number of bonds per molecule, their lifetime, and temperature-and density-dependences are presented in detail.
AB - A molecular dynamics study has been performed for water over wide ranges of temperature and density. The Carravetta-Clementi intermolecular potential model was applied for a system of 256 molecules. The liquid-vapor coexistence, near-critical and supercritical regions, and the region of compressed liquid having high density were extensively studied. The behavior of hydrogen bonds is analyzed in the present report. The number of bonds per molecule, their lifetime, and temperature-and density-dependences are presented in detail.
KW - Hydrogen Bonds
KW - Molecular Dynamics
KW - Water
UR - http://www.scopus.com/inward/record.url?scp=0029256421&partnerID=8YFLogxK
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U2 - 10.1299/kikaib.61.592
DO - 10.1299/kikaib.61.592
M3 - Article
AN - SCOPUS:0029256421
SN - 0387-5016
VL - 61
SP - 592
EP - 598
JO - Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
JF - Nihon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B
IS - 582
ER -