Title: A computational structure–property relationship study of glass transition temperatures for a diverse set of polymers

Abstract

ABSTRACT The glass transition temperature ( T _g ) is one of the most important properties affecting the stability of a polymeric material. A cheminformatics‐based approach has been employed to investigate the glass transition temperatures for a set of polymers. Specifically, a set of 80 polymers was used to build a quantitative structure–property relationship (QSAR). By applying a combination of cheminformatics methods, several predictive models were developed consisting of 1–10 physicochemical variables. The best predictive model, which is based on seven descriptors, successfully predicts the glass transition temperatures for the investigated polymers. Furthermore, the best developed model identified several significant descriptors responsible for glass transition temperatures of the investigated polymers with a correlation coefficient of r ²  = 0.77. The computational model derived from this study may serve as a powerful tool to predict glass transition temperatures for various polymers. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56 , 877–885

Authors:

Chen, Min ^[1]; Jabeen, Farukh ^[2]; Rasulev, Bakhtiyor  ^[3];

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• Search DOE PAGES for ORCID "0000-0002-7845-4884"

Ossowski, Martin ^[2]; Boudjouk, Philip ^[4]

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+ Show Author Affiliations

1. Center for Computationally Assisted Science and Technology North Dakota State University Fargo North Dakota 58102, Department of Computer Science North Dakota State University Fargo North Dakota 58102
2. Center for Computationally Assisted Science and Technology North Dakota State University Fargo North Dakota 58102
3. Center for Computationally Assisted Science and Technology North Dakota State University Fargo North Dakota 58102, Department of Coatings and Polymeric Materials North Dakota State University Fargo North Dakota 58102
4. Department of Chemistry and Biochemistry North Dakota State University Fargo North Dakota 58102

Publication Date:

Sat Mar 31 00:00:00 EDT 2018

Sponsoring Org.:

USDOE

OSTI Identifier:

1430746

Grant/Contract Number:  

DE‐SC0001717

Resource Type:

Publisher's Accepted Manuscript

Journal Name:

Journal of Polymer Science. Part B, Polymer Physics

Additional Journal Information:

Journal Name: Journal of Polymer Science. Part B, Polymer Physics Journal Volume: 56 Journal Issue: 11; Journal ID: ISSN 0887-6266

Publisher:

Wiley Blackwell (John Wiley & Sons)

Country of Publication:

United States

Language:

English