Gaining Insight into the Electrochemical Interface Dynamics in an Organic Redox Flow Battery with a Kinetic Monte Carlo Approach
Yu J, Shukla G, Fornari RP, Arcelus O, Shodiev A, deSilva P, Franco AA
Small 2022

Physics-based 0D-U-I-SoC Cell Performance Model for Aqueous Organic Redox Flow Batteries
Mourouga G, Schaerer RP,  Xian Y, Janoschka T, Schmidt TJ, Schumacher JO
Electrochimica Acta 2022

A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials
Fornari R, de Silva P
Molecules 2021, 26(13), 3978;

Rapid Prescreening of Organic Compounds for Redox Flow Batteries: A Graph Convolutional Network for Predicting Reaction Enthalpies from SMILES
Barker J, Berg L-S, Hamaekers J, Maass A
Batteries & Supercaps 2021

Preparatory work

Noack, J., Roznyatovskaya, N., Herr, T., & Fischer, P. (2015)
The chemistry of redox‐flow batteries. Angewandte Chemie International Edition, 54(34), 9776-9809.

Noack, J., Wietschel, L., Roznyatovskaya, N., Pinkwart, K., & Tübke, J. (2016)
Techno-economic modeling and analysis of redox flow battery systems. Energies, 9(8), 627.

Cao, L., Skyllas-Kazacos, M., Menictas, C., & Noack, J. (2018)
A review of electrolyte additives and impurities in vanadium redox flow batteries. Journal of energy chemistry, 27(5), 1269-1291.

Noack, J., Roznyatovskaya, N., Kunzendorf, J., Skyllas-Kazacos, M., Menictas, C., & Tübke, J. (2018)
The influence of electrochemical treatment on electrode reactions for vanadium redox-flow batteries. Journal of energy chemistry, 27(5), 1341-1352.

Roznyatovskaya, N., Noack, J., Mild, H., Fühl, M., Fischer, P., Pinkwart, K., ... & Skyllas-Kazacos, M. (2019)
Vanadium Electrolyte for All-Vanadium Redox-Flow Batteries: The Effect of the Counter Ion. Batteries, 5(1), 13.

Barker, J., Bulin, J., Hamaekers, J., & Mathias, S. (2017)
LC-GAP: Localized Coulomb descriptors for the Gaussian approximation potential. In Scientific Computing and Algorithms in Industrial Simulations (pp. 25-42). Springer, Cham.

Schneider, J., Hamaekers, J., Chill, S. T., Smidstrup, S., Bulin, J., Thesen, R., ... & Stokbro, K. (2017)
ATK-ForceField: a new generation molecular dynamics software package. Modelling and Simulation in Materials Science and Engineering, 25(8), 085007.

Barker, J., Bollerhey, G., & Hamaekers, J. (2016)
A multilevel approach to the evolutionary generation of polycrystalline structures. Computational Materials Science, 114, 54-63.

Neuen, C., Griebel, M., & Hamaekers, J. (2013)
Multiscale Simulation of Ion Migration for Battery Systems. MRS Online Proceedings Library Archive, 1535.

Melander, M., Jónsson, E. O., Mortensen, J. J., Vegge, T., & García Lastra, J. M. (2016)
Implementation of constrained DFT for computing charge transfer rates within the projector augmented wave method. Journal of chemical theory and computation, 12(11), 5367-5378.

Park, H., Kumar, N., Melander, M., Vegge, T., Garcia Lastra, J. M., & Siegel, D. J. (2018)
Adiabatic and nonadiabatic charge transport in li–s batteries. Chemistry of Materials, 30(3), 915-928.

Larsen, A. H., Mortensen, J. J., Blomqvist, J., Castelli, I. E., Christensen, R., Dułak, M., ... & Hermes, E. D. (2017)
The atomic simulation environment—a Python library for working with atoms. Journal of Physics: Condensed Matter, 29(27), 273002.

de Silva, P., & Van Voorhis, T. (2018)
QM/MM study of static and dynamic energetic disorder in the emission layer of an organic light-emitting diode. The journal of physical chemistry letters, 9(6), 1329-1334.

Maronsson, J. B., Jónsson, H., & Vegge, T. (2012)
A method for finding the ridge between saddle points applied to rare event rate estimates. Physical Chemistry Chemical Physics, 14(8), 2884-2891.

Shukla, G., & Franco, A. A. (2018)
Handling complexity of semisolid redox flow battery operation principles through mechanistic simulations. The Journal of Physical Chemistry C, 122(42), 23867-23877.

Shukla, G., del Olmo Diaz, D., Thangavel, V., & Franco, A. A. (2017)
Self-organization of electroactive suspensions in discharging slurry batteries: a mesoscale modeling investigation. ACS applied materials & interfaces, 9(21), 17882-17889.

Seck, S. M., Charvet, S., Fall, M., Baudrin, E., Geneste, F., Lejeune, M., & Benlahsen, M. (2015)
Functionalization of amorphous nitrogenated carbon thin film electrodes for improved detection of cadmium vs. copper cations. Journal of Electroanalytical Chemistry, 738, 154-161.

Lakraychi, A. E., Dolhem, F., Djedaïni-Pilard, F., Thiam, A., Frayret, C., & Becuwe, M. (2017)
Decreasing redox voltage of terephthalate-based electrode material for Li-ion battery using substituent effect. Journal of Power Sources, 359, 198-204.

Vetter, R., & Schumacher, J. O. (2019)
Free open reference implementation of a two-phase PEM fuel cell model. Computer Physics Communications, 234, 223-234.

Vetter, R., & Schumacher, J. O. (2019)
Experimental parameter uncertainty in proton exchange membrane fuel cell modeling. Part II: Sensitivity analysis and importance ranking. Journal of Power Sources, 439, 126529.

Dujc, J., Forner-Cuenca, A., Marmet, P., Cochet, M., Vetter, R., Schumacher, J. O., & Boillat, P. (2018)
Modeling the effects of using gas diffusion layers with patterned wettability for advanced water management in proton exchange membrane fuel cells. Journal of Electrochemical Energy Conversion and Storage, 15(2).

Holzer, L., Pecho, O., Schumacher, J., Marmet, P., Stenzel, O., Büchi, F. N., ... & Münch, B. (2017)
Microstructure-property relationships in a gas diffusion layer (GDL) for Polymer Electrolyte Fuel Cells, Part I: effect of compression and anisotropy of dry GDL. Electrochimica Acta, 227, 419-434.

Capone, L., Marmet, P., Holzer, L., Dujc, J., Schumacher, J. O., Lamibrac, A., ... & Becker, J. (2018)
An ensemble Monte Carlo simulation study of water distribution in porous gas diffusion layers for proton exchange membrane fuel cells. Journal of Electrochemical Energy Conversion and Storage, 15(3).

Wandschneider, F. T., Küttinger, M., Noack, J., Fischer, P., Pinkwart, K., Tübke, J., & Nirschl, H. (2014)
A coupled-physics model for the vanadium oxygen fuel cell. Journal of Power Sources, 259, 125-137.

Wandschneider, F. T., Röhm, S., Fischer, P., Pinkwart, K., Tübke, J., & Nirschl, H. (2014)
A multi-stack simulation of shunt currents in vanadium redox flow batteries. Journal of Power Sources, 261, 64-74.

Wandschneider, F. T., Finke, D., Grosjean, S., Fischer, P., Pinkwart, K., Tübke, J., & Nirschl, H. (2014)
Model of a vanadium redox flow battery with an anion exchange membrane and a Larminie-correction. Journal of Power Sources, 272, 436-447.

Kespe, M., & Nirschl, H. (2015)
Numerical simulation of lithium‐ion battery performance considering electrode microstructure. International Journal of Energy Research, 39(15), 2062-2074.

Kespe, M., Gleiß, M., Hammerich, S., & Nirschl, H. (2017)
Numerical optimization of the spatial conductivity distribution within cathode microstructures of lithium‐ion batteries considering the cell performance. International Journal of Energy Research, 41(14), 2282-2296.

Gurieff, N., Cheung, C. Y., Timchenko, V., & Menictas, C. (2019)
Performance enhancing stack geometry concepts for redox flow battery systems with flow through electrodes. Journal of Energy Storage, 22, 219-227.

Risbud, M., Menictas, C., Skyllas-Kazacos, M., & Noack, J. (2019)
Vanadium Oxygen Fuel Cell Utilising High Concentration Electrolyte. Batteries, 5(1), 24.

Gurieff, N., Timchenko, V., & Menictas, C. (2018)
Variable porous electrode compression for redox flow battery systems. Batteries, 4(4), 53.

Tang, A., McCann, J., Bao, J., & Skyllas-Kazacos, M. (2013)
Investigation of the effect of shunt current on battery efficiency and stack temperature in vanadium redox flow battery. Journal of Power Sources, 242, 349-356.

Tang, A., Bao, J., & Skyllas-Kazacos, M. (2014)
Studies on pressure losses and flow rate optimization in vanadium redox flow battery. Journal of power sources, 248, 154-162.