Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation
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 con...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2021
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| Online Access: | https://hdl.handle.net/1721.1/132198 |
| Summary: | 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. |
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