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SUMMARY:From Energetics to Rates: A Hands-on Workshop on Microkinetic Mode
 lling with ML Potentials
DTSTART;VALUE=DATE-TIME:20251130T070000Z
DTEND;VALUE=DATE-TIME:20251130T083000Z
DTSTAMP;VALUE=DATE-TIME:20260520T012554Z
UID:indico-contribution-2969@events.chpc.ac.za
DESCRIPTION:Speakers: Kyle Abrahams (University of Cape Town)\, Thobani Ga
 mbu (University of Cape Town)\nLinking atomistic energetics to macroscopic
  rates remains a core challenge in heterogeneous catalysis. This full-day\
 , hands-on workshop takes participants from surface slab setup and adsorpt
 ion energies (Python/ASE) to working microkinetic models. We use machine-l
 earned interatomic potentials to approximate energetics\, then build react
 ion networks\, derive transition-state-theory rate expressions\, and solve
  mass-balance ODEs to obtain coverages\, turnover frequencies\, and degree
 -of-rate-control sensitivities. Practical HPC on CHPC is woven throughout.
  Attendees leave with a functional model for a reaction of their choice an
 d a clear roadmap to extend it.\n\nhttps://events.chpc.ac.za/event/155/con
 tributions/2969/
LOCATION:Century City Conference Centre 1/1-10 - Room 10
URL:https://events.chpc.ac.za/event/155/contributions/2969/
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