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SUMMARY:Disentangling the impact of packing in colloidal and molecular sel
 f-assembly - Rose Cersonsky (University of Wisconsin-Madison)
DTSTART:20230822T103000Z
DTEND:20230822T110000Z
UID:TALK202582@talks.cam.ac.uk
DESCRIPTION:Geometric packing is an oft-used causal mechanism for structur
 e formation acrossmany length scales &ndash\; from the entropic ordering o
 f colloidal nanoparticles to molecularco-crystallization of drug-like mole
 cules. However\, its exact role is hard-to-quantify\,particularly in regim
 es where many competing forces can motivate nucleation\, andevidently\, cr
 ystallization. In this talk\, I will first discuss the impact of geometric
  packing insystems where its effect should be most pronounced &ndash\; har
 d\, faceted nanoparticles thatself-assemble based on volume exclusion alon
 e. Using Maxwell relations\, I will showthat markers for &ldquo\;packing&r
 dquo\; behavior are absent in the regimes where self-assemblyoccurs\, poin
 ting to packing as a correlative\, rather than causal\, force in the emerg
 enceof spontaneous order. I will then shift focus to crystallization in sm
 all-molecule systems\,where the role of packing is still an open question 
 and hard to pinpoint in analyses.Using physics-based machine learning repr
 esentations and hybridsupervised-unsupervised models\, I show how we can i
 dentify the role of enthalpic andgeometric components in stabilizing (or d
 estabilizing) these systems. I will end with anoutlook on the future of ph
 ysics-informed machine learning for understanding molecularpacking\, inclu
 ding future work directions.This talk will pull from the following works:
 ● Cersonsky\, R. K.\, Pakhnova\, M.\, Engel\, E. A.\, Ceriotti\, M.\, A 
 data-driveninterpretation of the stability of organic molecular crystals. 
 Chemical Science 14\,1272&ndash\;1285.● Helfrecht\, B. A.\, Cersonsky\, 
 R. K.\, Fraux\, G.\, Ceriotti\, M.\, Structure-propertymaps with Kernel pr
 incipal covariates regression. Machine Learning: Scienceand Technology 1\,
  045021.● Cersonsky\, R. K.\, Van Anders\, G.\, Dodd\, P. M.\, Glotzer\,
  S. C.\, Relevance ofpacking to colloidal self-assembly. Proceedings of th
 e National Academy ofSciences● 115\, 1439&ndash\;1444
LOCATION:External
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