scholarly journals A quantum molecular dynamics study of aqueous solvation dynamics

2013 ◽  
Vol 139 (16) ◽  
pp. 164506 ◽  
Author(s):  
Pablo E. Videla ◽  
Peter J. Rossky ◽  
D. Laria
Keyword(s):  
Molecular Dynamics ◽  
Solvation Dynamics ◽  
Quantum Molecular Dynamics ◽  
Aqueous Solvation

Molecular dynamics study of aqueous solvation dynamics following OClO photoexcitation

2003 ◽  
Vol 118 (10) ◽  
pp. 4563-4572 ◽  
Author(s):  
Craig Brooksby ◽  
Oleg V. Prezhdo ◽  
Philip J. Reid
Keyword(s):  
Molecular Dynamics ◽  
Solvation Dynamics ◽  
Aqueous Solvation

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.

scholarly journals Aqueous Solvation Dynamics at Metal Oxide Surfaces

2006 ◽  
Vol 110 (15) ◽  
pp. 7835-7844 ◽  
Author(s):  
Erwin Portuondo-Campa ◽  
Andreas Tortschanoff ◽  
Frank van Mourik ◽  
Jacques-Edouard Moser ◽  
Andreas Kornherr ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Oxide Surfaces ◽  
Solvation Dynamics ◽  
Metal Oxide Surfaces ◽  
Aqueous Solvation

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations
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