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SUMMARY:Bridging Length Scales in Electrolyte Transport Theory via the Ons
 ager Framework - Dr Kara Fong\, University of Cambridge
DTSTART:20240515T133000Z
DTEND:20240515T143000Z
UID:TALK209587@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Improved understanding of transport in concentrated electrolyt
 e solutions has important implications for energy storage\, water purifica
 tion\, biological applications\, and more. This understanding should ideal
 ly persist across length scales: we desire both continuum-level insight in
 to macroscopic concentration and electric potential profiles as well as a 
 molecular-level understanding of the mechanisms governing ion motion. Howe
 ver\, the most ubiquitous theory to describe continuum-level electrolyte t
 ransport\, the Stefan-Maxwell equations\, yields transport coefficients wh
 ich lack clear molecular-level interpretation and cannot be easily compute
 d from molecular simulations. \n\nIn this talk\, I will present the develo
 pment of an alternative theory\, the Onsager transport framework\, to anal
 yze transport at both the continuum and molecular levels. I discuss the in
 tegration of continuum mechanics\, nonequilibrium thermodynamics\, and ele
 ctromagnetism to derive internal entropy production in electrolytes\, yiel
 ding the Onsager transport equations: linear laws relating the electrochem
 ical potential gradients and fluxes of each species in solution. At the at
 omistic level\, the transport coefficients emerging from this theory direc
 tly quantify correlations in ion motion. These transport coefficients may 
 be computed directly from molecular simulations using Green-Kubo relations
  derived from Onsager’s regression hypothesis. At the continuum level\, 
 the Onsager transport framework provides governing equations for solving m
 acroscopic boundary value problems in electrochemical systems. I will pres
 ent applications of the theory to both nonaqueous polyelectrolyte solution
 s for Li-ion batteries as well as nanoconfined electrolytes\, demonstratin
 g how the Onsager framework allows us to quantify non-ideal contributions 
 to transport which are very challenging to access experimentally but stron
 gly impact transport in these systems. Overall\, this work provides a para
 digm for rigorously analyzing transport across length scales in complex el
 ectrolyte solutions.\n\nReferences\n\nK. D. Fong\, H. K. Bergstrom\, B. D.
  McCloskey\, K. K. Mandadapu. “Transport Phenomena in Electrolyte Soluti
 ons: Non-Equilibrium Thermodynamics and Statistical Mechanics.” AIChE Jo
 urnal\, 2020\, 66\, 12: e17091.\n\nK. D. Fong\, J. Self\, B. D. McCloskey\
 , K. A. Persson. “Ion Correlations and Their Impact on Transport in Poly
 mer-Based Electrolytes.” Macromolecules\, 2021\, 54\, 6: 2575-2591.\n\nK
 . D. Fong\, J. Self\, B. D. McCloskey\, K. A. Persson. “Onsager Transpor
 t Coefficients and Transference Numbers in Polyelectrolyte Solutions and P
 olymerized Ionic Liquids.” Macromolecules\, 2020\, 53\, 21: 9503-9512.\n
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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