Constant Potential, Electrochemically Active Boundary Conditions for Electrochemical Simulation

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...

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Veröffentlicht in:	Journal of physical chemistry. C 2019-10, Vol.123 (39), p.24095-24103
Hauptverfasser:	Dwelle, Kaitlyn A, Willard, Adam P
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Materials Science Science & Technology - Other Topics
Online-Zugang:	Volltext
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