Contributed Talk

LAMMPS-CONP2: Fast Simulations Of Constant Potential Difference Conductive Electrodes

Shern Ren Tee
University of Queensland
  • Thursday, 12 Aug 2021
  • 11:15 - 11:30 EDT
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The LAMMPS-CONP2 package enables users to simulate how an electrolyte responds to conductive electrodes (with fixed positions), using dynamically adjusted electrode particle charges. Such “constant potential” simulations are vital for accurately modelling capacitance in nanoporous and other non-planar electrodes, as well as capacitive dynamics such as charging time constants and ionic diffusivities. With specialized periodic boundary conditions, LAMMPS-CONP2 imposes only a moderate computational overhead and can even outperform slab mode fixed charge simulations. Together with a lightweight compute for measuring electrostatic potential and early-stage compatibility for heteroatomic electrodes, we envisage that LAMMPS-CONP2 will be a valuable tool for modelling physical electrochemistry using MD.