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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…
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…
Diffusion of Lithium Ions in Lithium-Argyrodite Solid-State Electrolytes from Equilibrium and Nonequilibrium Molecular Dynamics Simulations
Ardeshir Baktash, James C. Reid, Tanglaw Roman +1
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diff…
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction
Michelle A. Hunter, Julia M. T. A. Fischer, Marlies Hankel +2
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore t…