Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation
Keyword(s):
This manuscript presents a theoretical model for simulating molecular dynamics at electrode-electrolyte interfaces. The novelty of the model is that it combines a method for simulating constant potential electrodes and a method for simulating stochastic interfacial charge transfer. We combine these methods to simulate model electrochemical systems under driven conditions, where charge is flowing across the electrode-electrolyte interface. The manuscript describes the theoretical formalism and applies it to a model battery system. We highlight the ability of the model to support the formation of electrical double-layers and to provide microscopic physical insight the results of potential jump experiments.
2019 ◽
2019 ◽
Vol 123
(39)
◽
pp. 24095-24103
◽
1991 ◽
Vol 36
(11-12)
◽
pp. 1677-1684
◽
1980 ◽
Vol 73
(11)
◽
pp. 5807-5816
◽
Keyword(s):