Research

In my scientific work, I am focusing on the model-based investigation of SEI formation on lithium metal anodes. These are particularly known for their - compared to conventional graphite anodes - high energy density. So far, however, the uncontrolled and not yet fully understood degradation of liquid electrolytes in direct contact with the metal prevents a successful commercialization of this cell chemistry. Using multiscale models that couple kinetic Monte Carlo (kMC) models at the molecular level with deterministic models at the macroscopic level, I am therefore working towards a deep understanding of the layer structure and identifying ways to control it.

Completed student theses
title	tutor	person in charge
DIPLOMARBEIT
Continuum Modeling of the Initial SEI Formation on Li Metal Anodes	Janika Wagner, M.Sc.	Mingze Yan
Model-Based Analysis of the Impact of Electrostatic Forces on the Formation of Initial Passivation Layers on Lithium Metal Anodes	Janika Wagner, M.Sc.	Max-Julius Anton
Modellgestützte Untersuchung des Einflusses initialer Passivierungsschichten auf die Bildung der SEI auf Li-Metall Anoden	Janika Wagner, M.Sc.	Hendrik Leutz
Rechenzeitoptimierung eines kMC-Modells zur Untersuchung des molekularen SEI-Wachstums an Lithium-Metall Anoden in MATLAB	Janika Wagner, M.Sc.	Alexander Mönnig
Vom Atom zur Zelle: Multiskalensimulation in der angewandten Batterieforschung	Janika Wagner, M.Sc.	Malte Rutz Tibor Bädecker Alexander Mönnig
Investigation of SEI formation in lithium metal batteries using kinetic Monte Carlo simulations	Janika Wagner, M.Sc.	Michail Gerasimov

Publications

Journal articles

J. Wagner-Henke, D. Kuai, M. Gerasimov, F. Röder, P.B. Balbuena, U. Krewer, "Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modeling", Nature Communications 14, 6823 (2023)
M. Gerasimov, F. A. Soto, J. Wagner, F. Baakes, N. Guo, F. Ospina-Acevedo, P. B. Balbuena, U. Krewer, "Species Distribution During Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations", The Journal of Physical Chemistry C, 127, 10, 4872-4886 (2023)
G.D. Wehinger, Matteo Ambrosetti, ..., J. Wagner et al., "Quo vadis multiscale modeling in reaction engineering? - A perspective", Chemical Engineering Research and Design, 184, 39-58 (2022)

Conference contributions

J. Wagner, D. Kuai, P.B. Balbuena, U. Krewer, "How does vinylene carbonate affect the formation of initial surface passivation layers on lithium metal? A model-based analysis", Advanced Battery Power (Aachen), 27.04.-28.04.2023 (Talk)
J. Wagner, D. Kuai, P.B. Balbuena, U. Krewer, "Model-based Investigation of the Influence of the Electrolyte Additive VC on the initial SEI formation on lithium metal", 33rd ISE Topical Meeting (Santiago de Chile), 27.11. - 30.11.2022 (Talk)
J. Wagner, U. Krewer, "Kinetic Monte Carlo simulation of the growth of SEI at the Li/electrolyte interphase", 773. WE-Heraeus-Seminar (Bad Honnef), 23.10. - 27.10.2022 (Poster)
J. Wagner, D. Kuai, P.B. Balbuena, U. Krewer, " Mechanistic comprehension of SEI formation on lithium metal using "ab-initio" kMC simulations", Electrochemistry 2022 (Berlin), 27.09. - 30.09.2022 (Poster)
J. Wagner, M. Gerasimov, F. Röder, P. B. Balbuena, U. Krewer, "Revealing the impact of chemistry on SEI formation on Li metal by multi-scale modelling", ISE 72nd Annual Meeting (Online/Jeju Island), 29.08. - 03.09.2021 (Talk)
J. Wagner, M. Gerasimov, F. Röder, P. B. Balbuena, U. Krewer, "Unvravel SEI Formation Li Metal Interfaces By Mechanistic Multi-Scale Modelling", 240th ECS Meeting (Online), 10.10. - 14.10.2021 (Talk)