Study of a central force model for liquid water by molecular dynamics

1975 ◽  
Vol 63 (12) ◽  
pp. 5223-5230 ◽  
Author(s):  
A. Rahman ◽  
F. H. Stillinger ◽  
H. L. Lemberg
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Central Force ◽  
Force Model

scholarly journals The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials

1983 ◽  
Vol 38 (2) ◽  
pp. 206-213 ◽  
Author(s):  
G. Jancsó ◽  
P. Bopp
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Liquid Water ◽  
Md Simulations ◽  
Vibrational Frequencies ◽  
Central Force ◽  
Intramolecular Interactions ◽  
Force Model ◽  
Harmonic Force ◽  
Anharmonic Force

Abstract The differences in the liquid phase internal vibrational frequencies of water, obtained from molecular dynamics (MD) simulations, between the two versions of the central force model of Rahman and Stillinger (CF1 and CF2) are investigated by employing the theory of Buckingham on solvent effects. It is found that the differences can be essentially accounted for by the different O-H stretching cubic anharmonic force constants of CF1 and CF2. A significantly improved agreement between the results of MD simulations and spectroscopically observed liuqid phase frequencies could be achieved by using a harmonic force field, supplemented by a cubic stretching force constant, for the intramolecular interactions of water, and the CF2 potential for the intermolecular interactions.

Central‐force model for liquid water

1975 ◽  
Vol 62 (5) ◽  
pp. 1677-1690 ◽  
Author(s):  
Howard L. Lemberg ◽  
Frank H. Stillinger
Keyword(s):  
Liquid Water ◽  
Central Force ◽  
Force Model

HNC solution for the central force model for liquid water

1983 ◽  
Vol 78 (9) ◽  
pp. 5772-5775 ◽  
Author(s):  
Ranjit A. Thuraisingham ◽  
Harold L. Friedman
Keyword(s):  
Liquid Water ◽  
Central Force ◽  
Force Model

scholarly journals Measurement of the sound velocity of shock compressed water

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Hua Shu ◽  
Jiangtao Li ◽  
Yucheng Tu ◽  
Junjian Ye ◽  
Junyue Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Equation Of State ◽  
Liquid Water ◽  
Diamond Anvil Cell ◽  
Quantum Molecular Dynamics ◽  
Laser Shock ◽  
Diamond Anvil ◽  
Ionization Processes ◽  
Sound Velocities

AbstractThe sound velocities of water in the Hugoniot states are investigated by laser shock compression of precompressed water in a diamond anvil cell. The obtained sound velocities in the off-Hugoniot region of liquid water at precompressed conditions are used to test the predictions of quantum molecular dynamics (QMD) simulations and the SESAME equation-of-state (EOS) library. It is found that the prediction of QMD simulations agrees with the experimental data while the prediction of SESAME EOS library underestimates the sound velocities probably due to its improper accounting for the ionization processes.

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