Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation
Name
active_interfaces.pdf
Description
Submitted version
Size
6.16 MB
Format
Unknown
Checksum (MD5)
405ffb36766a4d89bf09891d3c071539
Author(s)
Dwelle, Kaitlyn A
Willard, Adam P.
Date Issued
2019
Journal
Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Version
Original manuscript
Abstract
Copyright © 2019 American Chemical Society. In this manuscript, we present a model for simulating active electrochemical systems using a classical molecular dynamics framework. We describe a computationally efficient method of enforcing the electrostatic properties of constant potential boundary conditions and demonstrate how this method can be adapted to support stochastic interfacial charge-transfer processes. We highlight the utility of this model by simulating the nonequilibrium dynamics of a model battery system. We demonstrate the ability of this model to support the formation of a stable double structure, consistent with expectations from macroscopic equilibrium. We also illustrate how this model can be used to provide microscopic physical insight into the results of standard potential-jump experiments.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1021/ACS.JPCC.9B06635
