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

01 September 2020, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

molecular dynamics
Electric fields
Liquid-liquid interfaces

Supplementary materials

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Now Published

Molecular dynamics simulations of liquid–liquid interfaces in an electric field: The water–1,2-dichloroethane interface [opens in a new tab]
Paolo Raiteri, Peter Kraus, Julian D. Gale journal article
The Journal of Chemical Physics , Volume 153, Issue 16
Print publication date: Oct 28, 2020

Version History

Sep 01, 2020 Version 1

Version Notes

The manuscript has been submitted to the Journal of Chemical Physics

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.12899831.v1
D O I: 10.26434/chemrxiv.12899831.v1 [opens in a new tab]

Funding

Australian Research Council FL180100087
Forrest Research Foundation

Author’s competing interest statement

No conflict of interest

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