1,042
Views
31
CrossRef citations to date
0
Altmetric
Energy Applications

On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers

, &
Pages 838-849 | Received 11 Oct 2016, Accepted 27 Dec 2016, Published online: 03 Mar 2017
 

Abstract

This paper presents a brief overview of molecular simulation techniques utilised to simulate the electrode/electrolyte interfaces. We introduce a simple scheme to perform classical molecular dynamics (MD) simulations at constant electrode potential and show that the original constant potential method that employs Gaussian distributed charges can be modified by adding an energy term proportional to the electrode charge squared while keeping other electrostatic interactions similar to those of point charges. Therefore the scheme shown here can be straightforwardly implemented in most MD simulation codes as it requires no modification of the standard energy and force evaluation routines. The impact of the exclusion of Gaussian cross terms of the electrode–electrode and electrode–electrolyte electrostatic interactions is extensively quantified and compared against the original method allowing us to examine the sensitivity of electric double layer (EDL) simulations to the choice of Gaussian width. This scheme provides accurate predictions of EDL structure, electrode charge density and differential capacitance.

Acknowledgment

Authors gratefully acknowledge the support from project sponsored by the Army Research Laboratory under Cooperative Agreement Number W911NF-12-2-0023. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of ARL or the U.S. Government. The U.S. Government is authorised to reproduce and distribute reprints for Government purposes notwithstanding any copyright notation herein.

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 827.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.