BEGIN:VCALENDAR
VERSION:2.0
PRODID:Linklings LLC
BEGIN:VTIMEZONE
TZID:Europe/Stockholm
X-LIC-LOCATION:Europe/Stockholm
BEGIN:DAYLIGHT
TZOFFSETFROM:+0100
TZOFFSETTO:+0200
TZNAME:CEST
DTSTART:19700308T020000
RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU
END:DAYLIGHT
BEGIN:STANDARD
TZOFFSETFROM:+0200
TZOFFSETTO:+0100
TZNAME:CET
DTSTART:19701101T020000
RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU
END:STANDARD
END:VTIMEZONE
BEGIN:VEVENT
DTSTAMP:20250822T115807Z
LOCATION:Room 5.2A17
DTSTART;TZID=Europe/Stockholm:20250616T122000
DTEND;TZID=Europe/Stockholm:20250616T125000
UID:submissions.pasc-conference.org_PASC25_sess124_msa165@linklings.com
SUMMARY:From Jahn-Teller Dynamics to Polaron Transport: Mechanistic Studie
 s of Dynamic Processes in LiMn2O4
DESCRIPTION:Manuel Dillenz, José Maria Castillo Robles, Ivano Eligio Caste
 lli, and Juan Maria Garcia Lastra (Technical University of Denmark)\n\nThe
  transition to a sustainable energy economy hinges on advanced battery tec
 hnologies that combine high energy density, rapid charging capabilities, a
 nd environmentally responsible materials. Nevertheless, ultrafast dynamics
  in battery cathodes remain poorly understood despite their crucial role i
 n energy storage performance.\nIn Mn or Ni based cathode materials, Jahn-T
 eller active centers induce structural distortions that fundamentally alte
 r charge transport properties. LiMn₂O₄ (LMO) exemplifies this behavior, fe
 aturing a ferrodistortive tetragonal ground state that undergoes an order-
 disorder transition at 290K, where pseudorotations continuously reorient t
 he Jahn-Teller axis. Electron correlation is accurately captured through t
 uned exact exchange fractions based on GW approximation to determine preci
 se polaron migration barriers. Complex simulations combining Ab Initio Mol
 ecular Dynamics with high-level hybrid functional Nudged Elastic Band calc
 ulations are orchestrated using PerQueue, a modular workflow manager, to i
 nvestigate polaron formation and migration across LMO's complex configurat
 ional landscape. Analysis reveals how pseudorotations influence polaron tr
 ansport pathways in both ferrodistorted and thermally disordered states. B
 y elucidating these structure-property relationships, our work provides cr
 itical mechanistic understanding for engineering improved battery material
 s with enhanced charge mobility.\n\nDomain: Chemistry and Materials, Physi
 cs, Computational Methods and Applied Mathematics\n\nSession Chair: Nicola
  Colonna (Paul Scherrer Institute)\n\n
END:VEVENT
END:VCALENDAR