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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 | Catalog Last Checked: August 03, 2026 at 03:52 AM | Dataset Last Updated: August 01, 2023
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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Complete Metadata
@type dcat:Dataset
accessLevel public
accrualPeriodicity irregular
bureauCode 
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  "006:55"
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contactPoint 
{
  "fn": "Robert Ivancic",
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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"

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