Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 123, Issue 39, Pages 24095-24103Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b06635
Keywords
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Funding
- US Department of Energy [DE-SC0018094]
- Toyota Research Institute
- National Science Foundation through the Graduate Research Fellowship Program
- U.S. Department of Energy (DOE) [DE-SC0018094] Funding Source: U.S. Department of Energy (DOE)
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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.
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