Codes & Software
All codes published by IET-1 are available at jugit .
Table of Contents
Spectroscopy
IltPy - Inverse Laplace Transformation for Spectroscopy Applications
IltPy is a python library for performing regularized inversion of one-dimensional or multi-dimensional data without non-negativity constraint. Contributions to respective distributions with both positive and negative sign are determined. Primary applications include magnetic resonance (NMR, EPR), and electrochemical impedance spectroscopy (distribution of relaxation times; DRT). Algorithmic details and parametrization are described in: J. Granwehr, P.J. Roberts, J. Chem. Theory Comput. 8, 34733482 (2012)
The Documentation encompasses an introduction and examples.
Reference
https://jugit.fz-juelich.de/iet-1/iltpy
Continuous Flow Dynamics
openFuelCell2 - CFD toolbox for the simulation of electrochemical deviceselektrochemischer Geräte
openFuelCell2 is a computational fluid dynamics (CFD) toolbox for simulating electrochemical devices such as fuel cells and electrolysis. The solver is based on the open-source library, OpenFOAM®. The source code was developed from a previous open-source repository called openFuelCell. It was also inspired by the standard solver "reactingTwoPhaseEulerFoam" in OpenFOAM®. The solver can consider coupled problems with multi-region and multi-physics issues, including single and two phase flows, multiple species components, charge transfer, and electrochemical reactions in different regions. More applications and solvers will be available in the future.
References
Zhang, Shidong; Yu, Shangzhe; Peters, Roland; Beale, Steven B.; Marschall, Holger; Kunz, Felix; Eichel, Rüdiger-A., "A new procedure for rapid convergence in numerical performance calculations of electrochemical cells." Electrochim. Acta 472, 143275 (2023) https://doi.org/10.1016/j.electacta.2023.143275.
Yu, Shangzhe; Zhang, Shidong; Schäfer, Dominik; Peters, Roland; Kunz, Felix; Eichel, Rüdiger-A., "Numerical Modeling and Simulation of the Solid Oxide Cell Stacks and Metal Interconnect Oxidation with OpenFOAM." Energies 16, 3827 (2023) https://doi.org/10.3390/en16093827.