Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation
KA Dwelle and AP Willard, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 24095-24103 (2019).
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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