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SUMMARY:Chemical reactivity in organic solvents using machine learning int
 eratomic potentials - Dr Julia Yang (Georgia Tech)
DTSTART:20250317T140000Z
DTEND:20250317T143000Z
UID:TALK227008@talks.cam.ac.uk
CONTACT:Alexander R Epstein
DESCRIPTION:Designer solvents such as ionic liquids or deep eutectic solve
 nts (DESs) have combinatorial design spaces and functionalities\, and thes
 e complex structure-property-reactivity relationships can now in principle
  be studied explicitly thanks to machine learning interatomic potentials (
 MLIPs). Thus\, MLIPs promise to accelerate rational design of functional\,
  tunable\, reactive liquids. \nI will discuss how we use MLIPs to generate
  such design principles for a promising class of green solvents\, focusing
  on how we develop a generalizable workflow from first principles. We begi
 n with the benchmarking of DFT\, followed by use of active learning throug
 h the FLARE framework. We also employ classical force fields for configura
 tional sampling and find that multiple training iterations of the Allegro 
 MLIP architecture are important for MLIP stability\, thermodynamics\, and 
 kinetics. The final MLIP is used to approximate the transition state pathw
 ay for a fully solvated SN2 reaction. We find that the strong hydrogen bon
 d network pins chlorine in place near reaction sites\, resulting in uphill
  reactivity. In the design of future solvents\, understanding how hydrogen
  bonding modifies the potential energy landscape seems to be an under-expl
 ored frontier. In summary\, our general approach can be used to efficientl
 y study a variety of neotoric solvents undergoing reactivity. \n\nPaper: J
 ulia H .Yang\, Amanda Whai Shin Ooi\, Zachary A.H. Goodwin\, Yu Xie\, Jing
 xuan Ding\, Stefano Falletta\, Ah-Hyung Alissa Park\, Boris Kozinsky. Room
 -temperature decomposition of the ethaline deep eutectic solvent\, The Jou
 rnal of Physical Chemistry Letters\, "in press":https://bpb-us-e1.wpmucdn.
 com/sites.gatech.edu/dist/c/5029/files/2025/03/proof-1.pdf \nDOI: 10.1021/
 acs.jpclett.4c03645 \n
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
 9
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