Molecular dynamics simulations of disjoining pressure effect in ultra-thin water film on a metal surface

2013 ◽  
Vol 103 (26) ◽  
pp. 263110 ◽  
Author(s):  
H. Hu ◽  
Y. Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Surface ◽  
Pressure Effect ◽  
Water Film ◽  
Disjoining Pressure ◽  
Dynamics Simulations ◽  
Thin Water Film

Rheological Properties of Water Films Nanoconfined in Parallel Au Plates by Molecular Dynamics Simulations

2007 ◽  
Vol 121-123 ◽  
pp. 1109-1114
Author(s):  
M.L. Liao ◽  
Shin Pon Ju ◽  
Jenn Sen Lin ◽  
Y.S. Lin
Keyword(s):  
Molecular Dynamics ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Water Film ◽  
Water Molecules ◽  
Water Films ◽  
Dynamics Simulations ◽  
And Diffusion

Rheological properties of water films nanoconfined in two parallel Au plates are investigated with the aid of molecular dynamics simulations. The density distribution, velocity profile, and diffusion coefficients of the water film in a Couette flow are studied. Shear viscosity and its dependence on the shear rate of the water film are also examined in the present research. It is found that the density of the water molecules near the plates is much higher than that in the other regions. This indicates that many water molecules are adsorbed by the plates and adsorbed layers are formed in the vicinity of the plates. The diffusion of the whole film increases dramatically as the shear rate becomes greater than 1010 s-1. The shear viscosity decreases as the shear rate increases, especially for the water film with a small thickness, which indicates the shear-thinning behavior for viscosity of the nanoconfined film. Moreover, an increase in shear viscosity with a decrease in the film thickness can also be found in the present study.

Effect of water film on the plastic deformation of monocrystalline copper

RSC Advances ◽  
2016 ◽  
Vol 6 (99) ◽  
pp. 96824-96831 ◽  
Author(s):  
Junqin Shi ◽  
Yanan Zhang ◽  
Kun Sun ◽  
Liang Fang
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Molecular Dynamics Simulations ◽  
Deformation Behavior ◽  
Water Film ◽  
Effect Of Water ◽  
Plastic Deformation Behavior ◽  
Dynamics Simulations

The effect of a water film on the plastic deformation behavior and mechanism of monocrystalline copper are studied by molecular dynamics simulations.

scholarly journals Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces

2020 ◽  
Vol 8 (33) ◽  
pp. 17036-17055
Author(s):  
Francisco Ospina-Acevedo ◽  
Ningxuan Guo ◽  
Perla B. Balbuena
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Metal Surface ◽  
Liquid Electrolyte ◽  
Bond Breaking ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Bond Forming ◽  
Dynamics Simulations

We examine the evolution of events occurring when a Li metal surface is in contact with a 2 M solution of a Li salt, via classical molecular dynamics simulations with a reactive force field allowing bond breaking and bond forming.

Sign in / Sign up

Export Citation Format

Share Document