Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G15: Physics in Polymer Recycling and Upcycling I
11:30 AM–2:18 PM,
Tuesday, March 7, 2023
Room: Room 207
Sponsoring
Unit:
DPOLY
Chair: Wenlin Zhang, Dartmouth College
Abstract: G15.00008 : Thermophysical Properties of Short-Chain Branched Polyethylene*
1:18 PM–1:30 PM
Presenter:
Maria Ley-Flores
(University of Chicago)
Authors:
Maria Ley-Flores
(University of Chicago)
Riccardo Alessandri
(University of Chicago)
Juan J De Pablo
(University of Chicago)
In this work, we integrate molecular dynamics (MD) simulations and machine learning (ML) techniques to understand and predict thermophysical properties of linear and regularly spaced short chain branched polyethylene in the melt. We present two case studies in the context of chemical recycling where structure-property relationships can be used to accelerate circular polymer design and commercial polyolefin hydrocracking. Our results show how quantitative predictive models can aid the design of sustainable solutions for plastic innovation.
*This work was supported as part of the Center for Plastics Innovation, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science.
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