Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session M16: Organic Electronics I: Mixed Transport in Conjugated and Open-Shell Polymers
8:00 AM–10:48 AM,
Wednesday, March 16, 2022
Room: McCormick Place W-184A
Sponsoring
Unit:
DPOLY
Chair: Rafael Verduco, Rice University
Abstract: M16.00009 : Predicting Electronic Properties of Radical Polymers at Coarse-Grained Resolutions
10:24 AM–10:36 AM
Presenter:
Riccardo Alessandri
(University of Chicago)
Authors:
Riccardo Alessandri
(University of Chicago)
Juan De Pablo
(University of Chicago)
Here we use machine learning (ML) to predict electronic-structure information pertaining to charge transport at coarse-grained (CG) resolutions. ML models are trained on data obtained from quantum chemical calculations on conformations sampled from condensed-phase simulations at all-atom resolution. ML models then enable electronic property predictions directly from CG polymer morphologies. Electronic predictions that depend on either a single radical site (e.g. energy levels) or a pair of sites (e.g. electronic couplings) are investigated as a function of CG resolution.
The approach has the potential to drastically accelerate computational workflows, hence opening the way for high-throughput exploration of the chemical space of radical polymers while taking into account both mesoscale and electronic properties.
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