Corrigendum to “Ion transfer across liquid–liquid interfaces from transition-state theory and stochastic molecular dynamics simulations” [JEC 590(2) (2006) 138–144]

2007 ◽  
Vol 599 (2) ◽  
pp. 376
Author(s):  
Stefan Frank ◽  
Wolfgang Schmickler
Keyword(s):  
Molecular Dynamics ◽  
Transition State ◽  
Molecular Dynamics Simulations ◽  
Transition State Theory ◽  
State Theory ◽  
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>

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