2025/04/09 by Aleksandr Rodin, Rodin, Aleksandr, Ben A. Olsen +5
Chemistry · Engineering · Materials Science · #Advanced Battery Materials and Technologies #Electrostatics and Colloid Interactions #FOS: Physical sciences #Material Dynamics and Properties #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.2504.06595
openalex publication_date 2025/04/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly ab initio molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte interaction and incorporating thermal motion, we introduce an approach that is intermediate between the two well-established methodologies by treating the electrolyte as an effective medium that interacts with the mobile particle. Through this coupling, the thermally vibrating electrolyte imparts energy to the charge carriers while also absorbing energy from them due to its own finite elasticity. Using a simple model system, we validate our approach through a series of numerical simulations. Our methodology reproduces both dissipative and diffusive behavior, and helps link microscopic system parameters to measurable macroscopic properties.