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DTSTART:19700308T020000
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DTSTAMP:20260421T090513Z
LOCATION:Bldg. 6 - Room 002
DTSTART;TZID=Europe/Stockholm:20260630T151500
DTEND;TZID=Europe/Stockholm:20260630T154500
UID:submissions.pasc-conference.org_PASC26_sess141_msa201@linklings.com
SUMMARY:An end-to-end framework for the evaluation of chemical reaction ne
 tworks
DESCRIPTION:Nuria Lopez (ICIQ)\n\nI will revise the developements in my gr
 oup for the study of catalytic materials. Starting by a reaction network g
 enerator and establishing the rules for the expansion of the chemical spac
 e I will describe the way how we evaluate the energy of the intermediate s
 pecies in the reaction pathways. The energy evaluator is GAME-Net that can
  now evaluate the energies with the proper uncertainty evaluation. This ac
 celerated method is based on a graph Neural Network that overperforms stan
 dard methodologies and that can also assess the energy for transition stat
 es. We have also evaluated other options based on Machine Learning Ionic p
 otentials. Once the reaction profiles, thermodynamic and kinetic evaluatio
 ns can be evaluated then it is possible to integrate all this information 
 in a microkinetic model. The microkinetic system has completely been rewri
 tten in julia to avoid bottlenecks identified in python codes. After exten
 sive benchmarking against experimental data we have tested against two cru
 cial test one for the selectivity under electrochemical conditions while t
 he other corresponds to the study of the Fischer Tropsch reaction. In both
  cases the observations are in agreement with the results and notably for 
 the Fischer Tropsch synthesis it was possible to include up to 300k interm
 ediates.\n\nDomain: Chemistry and Materials, Computational Methods and App
 lied Mathematics\n\nSession Chairs: Mattia Turchi (Empa) and Ivan Lunati (
 Empa)\n\n
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