Stochastic Collision Molecular Dynamics Simulations for Ion Transfer Across Liquid-Liquid Interfaces

2006 ◽  
pp. 80-84
Author(s):  
S. Frank ◽  
W. Schmickler
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Ion Transfer ◽  
Liquid Interfaces ◽  
Dynamics Simulations

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>

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

scholarly journals Determining the composition of the vacuum–liquid interface in ionic-liquid mixtures

2018 ◽  
Vol 206 ◽  
pp. 497-522 ◽  
Author(s):  
E. J. Smoll ◽  
M. A. Tesa-Serrate ◽  
S. M. Purcell ◽  
L. D’Andrea ◽  
D. W. Bruce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Dynamics Simulations

The vacuum–liquid interfaces of a number of ionic-liquid mixtures have been investigated using a combination of RAS-LIF, selected surface tension measurements, and molecular dynamics simulations.

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>

Sign in / Sign up

Export Citation Format

Share Document