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

submitted on 01.09.2020, 00:19 and posted on 01.09.2020, 12:29 by Paolo Raiteri, Peter Kraus, Julian Gale
Molecular dynamics simulations of the liquid-liquid interface between water and 1,2-Dichloroethane in the presence of weak external electric fields.
The effect of the use of 3D periodic Ewald summation and the effect of the simulation setup are discussed.
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.


Australian Research Council FL180100087

Forrest Research Foundation


Email Address of Submitting Author


Curtin University



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

The manuscript has been submitted to the Journal of Chemical Physics