scholarly journals Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations

2012 ◽  
Vol 137 (21) ◽  
pp. 214108 ◽  
Author(s):  
T. Frolov ◽  
M. Asta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Interfaces ◽  
Free Energies ◽  
Dynamics Simulations ◽  
Solid Liquid

scholarly journals Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces

2017 ◽  
Vol 146 (24) ◽  
pp. 244507 ◽  
Author(s):  
M. Morciano ◽  
M. Fasano ◽  
A. Nold ◽  
C. Braga ◽  
P. Yatsyshin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Liquid Interfaces ◽  
Dynamics Simulations ◽  
Solid Liquid

Modeling of solid–liquid interfaces using scaled charges: rutile (110) surfaces

2018 ◽  
Vol 20 (37) ◽  
pp. 23954-23966 ◽  
Author(s):  
Denys Biriukov ◽  
Ondřej Kroutil ◽  
Milan Předota
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Interfaces ◽  
Correction Model ◽  
Dynamics Simulations ◽  
Solid Liquid

The first application of the electronic continuum correction model with scaled charges to molecular dynamics simulations of solid–liquid interfaces.

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