arXiv subjects

Lukas Krumbein

Publications and source records attributed to Lukas Krumbein.

2 recordsLinked to original sources

arXiv2023

High-Performance Computing in Battery Development: From Pore Scale to Continuum

An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method (LBM), while electrochemical simulations are conducted using the tool BEST. All aforementioned software packages show an appropriate scaling behavior. A workflow for optimizing battery performance by improving the filling of battery components is presented. A special focus is given to the unwanted side effect of gas entrapment encountered during filling. It is also known to adversely affect the electrochemical performance of batteries and can be partially prevented by appropriate microstructure design such as electrode perforation.

cs.CE↗

arXiv2020

Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry

Using electrospray ion beam deposition, we collide the complex molecule Reichardt's Dye (C41H30NO+) at low, hyperthermal translational energy (2-50 eV) with a Cu(100) surface and image the outcome at single-molecule level by scanning tunneling microscopy. We observe bond-selective reaction induced by the translational kinetic energy. The collision impulse compresses the molecule and bends specific bonds, prompting them to react selectively. This dynamics drives the system to seek thermally inaccessible reactive pathways, since the compression timescale (sub-ps) is much shorter than the thermalization timescale (ns), thereby yielding reaction products that are unobtainable thermally.

physics.chem-ph↗