skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
 [1];  [2]; ORCiD logo [3];  [2];  [4]
  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:
Sponsoring Org.:
USDOE
OSTI Identifier:
1430746
Grant/Contract Number:  
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

Citation Formats

Chen, Min, Jabeen, Farukh, Rasulev, Bakhtiyor, Ossowski, Martin, and Boudjouk, Philip. A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers. United States: N. p., 2018. Web. doi:10.1002/polb.24602.
Chen, Min, Jabeen, Farukh, Rasulev, Bakhtiyor, Ossowski, Martin, & Boudjouk, Philip. A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers. United States. doi:10.1002/polb.24602.
Chen, Min, Jabeen, Farukh, Rasulev, Bakhtiyor, Ossowski, Martin, and Boudjouk, Philip. Sat . "A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers". United States. doi:10.1002/polb.24602.
@article{osti_1430746,
title = {A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers},
author = {Chen, Min and Jabeen, Farukh and Rasulev, Bakhtiyor and Ossowski, Martin and Boudjouk, Philip},
abstractNote = {},
doi = {10.1002/polb.24602},
journal = {Journal of Polymer Science. Part B, Polymer Physics},
number = 11,
volume = 56,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/polb.24602

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Prediction of the glass transition temperatures of styrenic copolymers using a QSPR based on the DFT method
journal, August 2006


Development of a novel in silico model of zeta potential for metal oxide nanoparticles: a nano-QSPR approach
journal, September 2016


QSPR studies on refractive indices of structurally heterogeneous polymers
journal, January 2015

  • Duchowicz, Pablo R.; Fioressi, Silvina E.; Bacelo, Daniel E.
  • Chemometrics and Intelligent Laboratory Systems, Vol. 140
  • DOI: 10.1016/j.chemolab.2014.11.008

Quantitative Structure−Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers
journal, March 1998

  • Katritzky, Alan R.; Sild, Sulev; Lobanov, Victor
  • Journal of Chemical Information and Computer Sciences, Vol. 38, Issue 2
  • DOI: 10.1021/ci9700687

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS
journal, March 2014

  • Gramatica, Paola; Cassani, Stefano; Chirico, Nicola
  • Journal of Computational Chemistry, Vol. 35, Issue 13
  • DOI: 10.1002/jcc.23576

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models
journal, June 2013

  • Gramatica, Paola; Chirico, Nicola; Papa, Ester
  • Journal of Computational Chemistry, Vol. 34, Issue 24
  • DOI: 10.1002/jcc.23361

Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants
journal, October 2007

  • Rasulev, B. F.; Saidkhodzhaev, A. I.; Nazrullaev, S. S.
  • SAR and QSAR in Environmental Research, Vol. 18, Issue 7-8
  • DOI: 10.1080/10629360701428631

Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers
journal, February 2003

  • Cao, Chenzhong; Lin, Yuanbin
  • Journal of Chemical Information and Computer Sciences, Vol. 43, Issue 2
  • DOI: 10.1021/ci0202990

Prediction of Indices of Refraction and Glass Transition Temperatures of Linear Polymers by Using Graph Theoretical Indices
journal, February 2002

  • García-Domenech, R.; de Julián-Ortiz, J. V.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 6
  • DOI: 10.1021/jp012360u

Polymer Coating Materials and Their Fouling Release Activity: A Cheminformatics Approach to Predict Properties
journal, January 2017

  • Rasulev, Bakhtiyor; Jabeen, Farukh; Stafslien, Shane
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 2
  • DOI: 10.1021/acsami.6b12766

Quantitative structure–property relationships for the reactivity parameters of acrylate monomers
journal, December 2008


Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations
journal, January 2013

  • Ahmed, Lucky; Rasulev, Bakhtiyor; Turabekova, Malakhat
  • Organic & Biomolecular Chemistry, Vol. 11, Issue 35
  • DOI: 10.1039/c3ob40878g

Optimal descriptors as a tool to predict the thermal decomposition of polymers
journal, February 2014

  • Toropova, Alla P.; Toropov, Andrey A.; Kudyshkin, Valentin O.
  • Journal of Mathematical Chemistry, Vol. 52, Issue 5
  • DOI: 10.1007/s10910-014-0323-3

Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents
journal, January 2017

  • Petrosyan, Lyudvig S.; Kar, Supratik; Leszczynski, Jerzy
  • Journal of Nanotoxicology and Nanomedicine, Vol. 2, Issue 1
  • DOI: 10.4018/JNN.2017010103

Assay Validation Using the Concordance Correlation Coefficient
journal, June 1992


Refractive indices of diverse data set of polymers: A computational QSPR based study
journal, September 2017


Glass transition temperature as a guide to selection of polymers suitable for PTC materials
journal, November 1973


Stochastic molecular descriptors for polymers. 2. Spherical truncation of electrostatic interactions on entropy based polymers 3D-QSAR
journal, March 2005


Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient
journal, August 2011

  • Chirico, Nicola; Gramatica, Paola
  • Journal of Chemical Information and Modeling, Vol. 51, Issue 9
  • DOI: 10.1021/ci200211n

Principles of QSAR models validation: internal and external
journal, May 2007


An accurate model for the prediction of the glass transition temperature of ammonium based ionic liquids: A QSPR approach
journal, June 2012

  • Mirkhani, Seyyed Alireza; Gharagheizi, Farhad; Ilani-Kashkouli, Poorandokht
  • Fluid Phase Equilibria, Vol. 324
  • DOI: 10.1016/j.fluid.2012.03.024

Statistical external validation and consensus modeling: A QSPR case study for Koc prediction
journal, March 2007

  • Gramatica, Paola; Giani, Elisa; Papa, Ester
  • Journal of Molecular Graphics and Modelling, Vol. 25, Issue 6
  • DOI: 10.1016/j.jmgm.2006.06.005