Data and code for "Predicting the toughness of compatibilized polymer blends"

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Metadata Last Checked: August 02, 2025 | Last Modified: 2023-08-01 00:00:00

This code and example files were used to run the self-consistent field theory parameterization in the publication "Predicting the toughness of compatibilized polymer blends" by Robert J. S. Ivancic (OrcID: https://orcid.org/0000-0001-9969-2534, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1) and Debra J. Audus (OrcID: https://orcid.org/0000-0002-5937-7721, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1). The data/README.md and code/README.md files describe the code and dataset.Abstract from the publication : Polymer blends can yield superior materials by merging the unique properties of their components. However, these mixtures often phase separate, leading to brittleness. While compatibilizers can toughen these blends, their vast design space makes optimization difficult. Here, we design a model to predict the toughness of compatibilized glassy polymer mixtures. This theory reveals thatcompatibilizers increase blend toughness by creating molecular bridges that stitch the interface together. We validate this theory by directly comparing its predictions to extensive molecular dynamics simulations in which we vary polymer incompatibility, chain stiffness, compatibilizer areal density, and blockiness of copolymer compatibilizers. We then parameterize the model using self-consistent field theory and confirm its ability to make predictions for practical applications through comparison with simulations and experiments. These results suggest the theory can optimize compatibilizer design for industrial glassy polymer blends extit{in silico} while providing microscopic insight, allowing for the development of next-generation mixtures.

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@type	dcat:Dataset
accessLevel	public
accrualPeriodicity	irregular
bureauCode	[ "006:55" ]
contactPoint	{ "fn": "Robert Ivancic", "hasEmail": "mailto:robert.ivancic@nist.gov" }
description	This code and example files were used to run the self-consistent field theory parameterization in the publication "Predicting the toughness of compatibilized polymer blends" by Robert J. S. Ivancic (OrcID: https://orcid.org/0000-0001-9969-2534, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1) and Debra J. Audus (OrcID: https://orcid.org/0000-0002-5937-7721, National Institute of Standards and Technology, Material Measurement Laboratory, Division 642, Group 1). The data/README.md and code/README.md files describe the code and dataset.Abstract from the publication : Polymer blends can yield superior materials by merging the unique properties of their components. However, these mixtures often phase separate, leading to brittleness. While compatibilizers can toughen these blends, their vast design space makes optimization difficult. Here, we design a model to predict the toughness of compatibilized glassy polymer mixtures. This theory reveals thatcompatibilizers increase blend toughness by creating molecular bridges that stitch the interface together. We validate this theory by directly comparing its predictions to extensive molecular dynamics simulations in which we vary polymer incompatibility, chain stiffness, compatibilizer areal density, and blockiness of copolymer compatibilizers. We then parameterize the model using self-consistent field theory and confirm its ability to make predictions for practical applications through comparison with simulations and experiments. These results suggest the theory can optimize compatibilizer design for industrial glassy polymer blends extit{in silico} while providing microscopic insight, allowing for the development of next-generation mixtures.
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identifier	ark:/88434/mds2-3057
keyword	[ "compatibilizers", "molecular dynamics", "polymer blends", "recycling", "toughness" ]
landingPage	https://data.nist.gov/od/id/mds2-3057
language	[ "en" ]
license	https://www.nist.gov/open/license
modified	2023-08-01 00:00:00
programCode	[ "006:045" ]
publisher	{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" }
theme	[ "Mathematics and Statistics:Modeling and simulation research:Chemistry:Theoretical chemistry and modeling" ]
title	Data and code for "Predicting the toughness of compatibilized polymer blends"