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SUMMARY:Bridging Length Scales in Electrolyte Transport Theory via the Ons
 ager Framework - Kara Fong\, UC Berkeley
DTSTART:20211129T160000Z
DTEND:20211129T163000Z
UID:TALK162340@talks.cam.ac.uk
CONTACT:Dr Christoph Schran
DESCRIPTION:Improved understanding of transport phenomena in electrolyte s
 olutions has important implications in the fields of energy storage\, wate
 r purification\, biological applications\, and more.  This understanding s
 hould ideally persist across length scales: we desire both continuum-level
  insight into macroscopic concentration and electric potential profiles as
  well as a molecular-level understanding of the mechanisms governing ion m
 otion. However\, the most commonly used theories to describe continuum-lev
 el electrolyte transport\, namely the Stefan-Maxwell equations\, yield tra
 nsport coefficients which lack clear physical interpretation at the atomis
 tic level and cannot be easily computed from molecular simulations. Herein
 \, we present the theoretical development and application of the Onsager t
 ransport framework to analyze transport at both the continuum and molecula
 r levels. We discuss the integration of continuum mechanics\, nonequilibri
 um thermodynamics\, and electromagnetism to derive internal entropy produc
 tion in electrolytes\, yielding the Onsager transport equations: linear la
 ws relating the electrochemical potential gradients and fluxes of each spe
 cies in solution. At the atomistic level\, the transport coefficients emer
 ging from this theory directly quantify ion correlations in the electrolyt
 e\; we show how 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 fra
 mework provides the governing equations for solving macroscopic boundary v
 alue problems in an electrochemical cell. This work presents a framework f
 or rigorously analyzing transport across length scales in complex electrol
 yte solutions.
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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