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

preprint
submitted on 01.09.2020 and posted on 01.09.2020 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.

Funding

Australian Research Council FL180100087

Forrest Research Foundation

History

Email Address of Submitting Author

P.Raiteri@curtin.edu.au

Institution

Curtin University

Country

Australia

ORCID For Submitting Author

0000-0003-0692-0505

Declaration of Conflict of Interest

No conflict of interest

Version Notes

The manuscript has been submitted to the Journal of Chemical Physics

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