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cond-mat.mtrl-sci2023★ 21 cited
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes
Shern Ren Tee, Debra J. Searles
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at…
cond-mat.mtrl-sci2022★ 2 cited
Fully Periodic, Computationally Efficient Constant Potential Molecular Dynamics Simulations of Ionic Liquid Supercapacitors
Shern R. Tee, Debra J. Searles
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to mode…