Simulating an applied voltage in molecular dynamics using charge optimized many body (COMB3) potential

Andrew C. Antony, Sneha A. Akhade, Tao Liang, Michael J. Janik, Janna M. Maranas, Susan B. Sinnott

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations

Abstract

The work presented here gives an atomic level description of applying an external voltage during a molecular dynamics (MD) simulation. We present the methodology behind simulating an applied voltage and implement the method to a Cu/H2O (electrode/electrolyte) system. Water molecules are found to be less mobile at the interface due to a disruptive influence of metal-water interactions on the hydrogen bonded network found in bulk water systems but the effect of an applied voltage on the interfacial dynamics is found to be negligible. Molecular structure is determined by analyzing the degree of orientational ordering near the metal surface and it is concluded that the metal surface polarizes the molecules, causing an alignment of the molecular dipoles. Future results and additional analysis are also addressed towards the end of the results section.

Original languageEnglish (US)
Title of host publicationBatteries - Theory, Modeling, and Simulation
EditorsA. Van der Ven, P. B. Balbuena, Y. Qi
PublisherElectrochemical Society Inc.
Pages103-105
Number of pages3
Edition1
ISBN (Electronic)9781607685395
DOIs
StatePublished - 2015
EventSymposium on Batteries - Theory, Modeling, and Simulation - 228th ECS Meeting - Phoenix, United States
Duration: Oct 11 2015Oct 15 2015

Publication series

NameECS Transactions
Number1
Volume69
ISSN (Print)1938-6737
ISSN (Electronic)1938-5862

Other

OtherSymposium on Batteries - Theory, Modeling, and Simulation - 228th ECS Meeting
CountryUnited States
CityPhoenix
Period10/11/1510/15/15

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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