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 |
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American Chemical Society (ACS)
2021
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| Online Access: | https://hdl.handle.net/1721.1/132198 |
| _version_ | 1811094952759787520 |
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| author | Dwelle, Kaitlyn A Willard, Adam P |
| author_facet | Dwelle, Kaitlyn A Willard, Adam P |
| author_sort | Dwelle, Kaitlyn A |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T16:08:09Z |
| format | Article |
| id | mit-1721.1/132198 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T16:08:09Z |
| publishDate | 2021 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1321982021-09-21T03:06:54Z Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation Dwelle, Kaitlyn A Willard, Adam P 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. 2021-09-20T18:21:19Z 2021-09-20T18:21:19Z 2020-09-23T12:14:56Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/132198 en 10.1021/ACS.JPCC.9B06635 Journal of Physical Chemistry C 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. application/pdf American Chemical Society (ACS) chemRxiv |
| spellingShingle | Dwelle, Kaitlyn A Willard, Adam P Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title | Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title_full | Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title_fullStr | Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title_full_unstemmed | Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title_short | Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation |
| title_sort | constant potential electrochemically active boundary conditions for electrochemical simulation |
| url | https://hdl.handle.net/1721.1/132198 |
| work_keys_str_mv | AT dwellekaitlyna constantpotentialelectrochemicallyactiveboundaryconditionsforelectrochemicalsimulation AT willardadamp constantpotentialelectrochemicallyactiveboundaryconditionsforelectrochemicalsimulation |