Dennis Kemp

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Am. Chem. Soc. 2024, XXXX, XXX RETURN TO ARTICLES ASAPPREVArticleNEXT * Dennis Kemp Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany *Email: kemp@pc.rwth-aachen.de. Phone: +49 241 80 98617. and * Cite this: J. Am. Chem. Soc. 2024, XXXX, XXX .

Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Am. Chem. Soc. 2024, XXXX, XXX * Dennis Kemp Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52056 Aachen, Germany *Email: kemp@pc.rwth-aachen.de. Phone: +49 241 80 98617. and * Cite this: J. Am. Chem. Soc. 2024, XXXX, XXX .

1 INTRODUCTION By aiding the interpretation of experimental data, by providing atomic-scale insights, and by predicting data for new systems, molecular-dynamics (MD) simulations are rapidly becoming a key tool in the study of ion transport in solid-state materials. 1-25 Such simulations yield most easily the tracer diffusivity of species k $$ k $$ as a quantitative measure of the ion-transport rate (rather than an ion mobility 26 or an Onsager transport coefficient 27 ).