Molecular Dynamics Simulations of Wettability, Thermal Transport, and Interfacial Liquid Structuring at the Nanoscale in Polar Solid–Liquid Interfaces

2021 ◽  
Vol 4 (4) ◽  
pp. 3821-3832
Author(s):  
C. Ulises Gonzalez-Valle ◽  
Bladimir Ramos-Alvarado
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Liquid Interfaces ◽  
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.

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

scholarly journals Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

2020 ◽  
Author(s):  
Paolo Raiteri ◽  
Peter Kraus ◽  
Julian Gale
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Molecular Dynamics Simulations ◽  
External Electric Field ◽  
Electric Fields ◽  
Liquid Interfaces ◽  
Ewald Summation ◽  
External Electric Fields ◽  
Simulation Cell ◽  
Dynamics Simulations

Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.<div>The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.</div><div>A new simple geometric method for designing the simulation cell is proposed. This method was thoroughly tested shown that it mitigates any artefacts to the use of 3D Ewald summation with external electric field.</div>

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