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  5. Compound data for Designing Polymers with Molecular Weight Distribution Based Machine Learning

Compound data for Designing Polymers with Molecular Weight Distribution Based Machine Learning

File(s)
SampleBlends_key.csv (7.36 KB)
README_JH_2025_PEPPr.txt (6.81 KB)
PEPPr_Model_rheology.zip (3.45 MB)
PEPPr_Model_tensile.zip (35.59 MB)
PEPPr_Model_GPC.zip (7.85 MB)
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Permanent Link(s)
https://hdl.handle.net/1813/116990
Collections
Chemistry and Chemical Biology Research
Author
Hu, Jenny
Sparrow, Zachary M.
Ernst, Brian G.
Mattes, Spencer M.
Coates, Geoffrey W.
DiStasio Jr., Robert A.
Fors, Brett P.
Abstract

These files contain data supporting all results reported in Hu et. al. Designing Polymers with Molecular Weight Distribution-Based Machine Learning. In Hu et. al., we found: Commodity plastics such as high density polyethylene (HDPE) have become integral to society. However, the potentially long-lasting ecological impacts of these plastics have spurred researchers to search for more sustainable solutions. One such solution is to develop a method for designing plastics with tunable and improved properties, thus decreasing the amount of material needed for various applications. In this work, we report a machine learning approach that maps the relationship between polymer molecular weight distributions (MWDs) and the physical properties (tensile and rheological) of HDPE. Using this approach, we design and generate HDPE materials with user-specified properties and valorize degraded postconsumer polyethylene waste. Implementation and development of this approach will facilitate the design of next-generation commodity materials and enable more efficient polymer recycling, thereby lowering the overall impact of HDPE on the environment.

Description
Please cite as: Hu, J;, Sparrow, Z. M.; Ernst, B. G.; Mattes, S. M.; Coates, G. W.; DiStasio, R. A.; Fors, B. P. (2025) Compound data for Designing Polymers with Molecular Weight Distribution Based Machine Learning. [Dataset] Cornell University eCommons Repository. https://hdl.handle.net/1813/116990
Sponsorship
This work was financially supported by the National Science Foundation Center for Sustainable Polymers (CHE-1901635) and the National Science Foundation Cornell Center for Materials Research (DMR-1757420 and DMR-1719875). This work was supported in part by the Cornell Center for Materials Research with funding from the Research Experience for Undergraduates program (DMR-1757420 and DMR-1719875).
Date Issued
2025
Related Publication(s)
Jenny Hu, Zachary M. Sparrow, Brian G. Ernst, Spencer M. Mattes, Geoffrey W. Coates, Robert A. DiStasio Jr., and Brett P. Fors. Journal of the American Chemical Society 2025 147 (12), 10238-10246
DOI: 10.1021/jacs.4c16325
Link(s) to Related Publication(s)
https://doi.org/10.1021/jacs.4c16325
Rights
CC0 1.0 Universal
Rights URI
http://creativecommons.org/publicdomain/zero/1.0/
Type
dataset

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