2 papers
physics.chem-ph2025
Bridging Atomistic and Mesoscale Lithium Transport via Machine-Learned Force Fields and Markov State Models
Muhammad Nawaz Qaisrani, Christoph Kirsch, Aaron Flötotto +4
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare o…
physics.comp-ph2025
Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales
Jonas Hänseroth, Daniel Sebastiani, Jakob Scholl +2
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with forc…