SoftwareApplication
name: ELECTRODE
description: ELECTRODE extends the atomistic simulation tool LAMMPS to model different types of electrochemical situations. Simulations are performed at constant potential or constant charge using different approaches to control potential or charge at the electrodes.
description: The ELECTRODE package (Ahrens-Iwers, Ahrens-Iwers2) implements the constant potential method (CPM) (Siepmann, Reed), and modern variants, to accurately model electrified, conductive electrodes. This is primarily useful for studying electrode-electrolyte interfaces, especially at high potential differences or ionicities, with non-planar electrodes such as nanostructures or nanopores, and to study dynamic phenomena such as charging or discharging time scales or conductivity or ionic diffusivities. Each so-called electrode fix in LAMMPS allows users to set additional electrostatic relationships between the specified groups which model useful electrostatic configurations: * electrode/conp sets potentials or potential differences between electrodes (resulting in changing electrode total charges) * electrode/conq sets the total charge on each electrode (resulting in changing electrode potentials) * electrode/thermo sets a thermopotentiostat (Deissenbeck) between two electrodes (resulting in changing charges and potentials with appropriate average potential difference and thermal variance) CPM involves updating the charges on groups of electrode particles at each time step so that the total energy of the system is minimised in terms of these charges. In terms of basic electrostatics, this is equivalent to making each group conductive, or imposing an equal electrostatic potential on each particle in the same group (hence the name CPM). The charges are usually modelled as a Gaussian distribution to make the charge-charge interaction matrix invertible (Gingrich). The potential or charge at the electrodes can be controlled alternatively by a finite field method (Dufils) or a Thomas-Fermi model (Scalfi). The latter allows the metallicity of the electrodes to be adjusted. (Siepmann) Siepmann and Sprik, J. Chem. Phys. 102, 511 (1995). (Reed) Reed et al., J. Chem. Phys. 126, 084704 (2007). (Deissenbeck) Deissenbeck et al., Phys. Rev. Letters 126, 136803 (2021). (Gingrich) Gingrich…
code repository: https://github.com/robeme/lammps
author: https://orcid.org/0000-0002-7719-6684
author: 0000-0003-1926-114X
author: https://orcid.org/0000-0003-2868-8823
author: 0000-0003-2701-005X
keywords: Molecular Dynamics
keywords: Constant Potential Method
keywords: Electrochemistry
programming language: C++
programming language: Tcl
programming language: C
programming language: Cuda
programming language: Python
programming language: CMake
programming language: Fortran
programming language: Shell
programming language: Perl
programming language: Rich Text Format
programming language: Arc
programming language: Cython
programming language: Jupyter Notebook
programming language: Makefile
programming language: MATLAB
programming language: SWIG
programming language: Roff
programming language: NMODL
programming language: Emacs Lisp
programming language: xBase
programming language: Metal
programming language: Pawn
programming language: Vim Script
programming language: HIP
programming language: AMPL
programming language: Sway
programming language: M4
programming language: Awk
programming language: Gnuplot

https://orcid.org/0000-0002-7719-6684
type: Person
given name: Daniel
family name: Höche
name: Daniel Höche

0000-0003-1926-114X
type: Person
given name: Robert
family name: Meißner
name: Robert Meißner

https://orcid.org/0000-0003-2868-8823
type: Person
given name: Ludwig
family name: Ahrens-Iwers
name: Ludwig Ahrens-Iwers

0000-0003-2701-005X
type: Person
given name: Shern Ren
family name: Tee
name: Shern Ren Tee
affiliation: Organization
  name: The University of Queensland Australian Institute for Bioengineering and Nanotechnology