Effect of chemical structure on thermo-mechanical properties of epoxy polymers

Comparison of accelerated ReaxFF simulations and experiments

Aniruddh Vashisth, Chowdhury Ashraf, Charles E. Bakis, Adri Van Duin

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Chemical structure governs the bulk material properties of thermoset polymers at the macro-scale. In this study, three different amine curing agents — aromatic, cyclo-aliphatic and aliphatic — are reacted with bisphenol-A epoxide using a recently developed accelerated ReaxFF simulation approach for kinetically slow reactions. Accelerated ReaxFF simulations provide reactants with energy (comparable to the barrier energy) to form a stable transition state that, depending upon the proximity and the path of approach, leads to successful cross-linking. While cyclic curing agents result in simulated polymers with local heterogeneities in the molecular structure that can be resolved by annealing, strain rate dependence is manifested prominently in polymers with aliphatic curing agents and less prominent in polymer with aromatic curing agent. Based on the good correlation obtained between simulations and experiments, this work demonstrates that accelerated cross-linking and virtual testing of the polymer can capture the translation of variable chemical structure to thermo-mechanical properties of thermosets.

Original languageEnglish (US)
Pages (from-to)354-363
Number of pages10
JournalPolymer
Volume158
DOIs
StatePublished - Dec 5 2018

Fingerprint

Polymers
Curing
Mechanical properties
Thermosets
Experiments
Energy barriers
Epoxy Compounds
Molecular structure
Amines
Macros
Strain rate
Materials properties
Annealing
Testing

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

Cite this

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abstract = "Chemical structure governs the bulk material properties of thermoset polymers at the macro-scale. In this study, three different amine curing agents — aromatic, cyclo-aliphatic and aliphatic — are reacted with bisphenol-A epoxide using a recently developed accelerated ReaxFF simulation approach for kinetically slow reactions. Accelerated ReaxFF simulations provide reactants with energy (comparable to the barrier energy) to form a stable transition state that, depending upon the proximity and the path of approach, leads to successful cross-linking. While cyclic curing agents result in simulated polymers with local heterogeneities in the molecular structure that can be resolved by annealing, strain rate dependence is manifested prominently in polymers with aliphatic curing agents and less prominent in polymer with aromatic curing agent. Based on the good correlation obtained between simulations and experiments, this work demonstrates that accelerated cross-linking and virtual testing of the polymer can capture the translation of variable chemical structure to thermo-mechanical properties of thermosets.",
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Effect of chemical structure on thermo-mechanical properties of epoxy polymers : Comparison of accelerated ReaxFF simulations and experiments. / Vashisth, Aniruddh; Ashraf, Chowdhury; Bakis, Charles E.; Van Duin, Adri.

In: Polymer, Vol. 158, 05.12.2018, p. 354-363.

Research output: Contribution to journalArticle

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T1 - Effect of chemical structure on thermo-mechanical properties of epoxy polymers

T2 - Comparison of accelerated ReaxFF simulations and experiments

AU - Vashisth, Aniruddh

AU - Ashraf, Chowdhury

AU - Bakis, Charles E.

AU - Van Duin, Adri

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AB - Chemical structure governs the bulk material properties of thermoset polymers at the macro-scale. In this study, three different amine curing agents — aromatic, cyclo-aliphatic and aliphatic — are reacted with bisphenol-A epoxide using a recently developed accelerated ReaxFF simulation approach for kinetically slow reactions. Accelerated ReaxFF simulations provide reactants with energy (comparable to the barrier energy) to form a stable transition state that, depending upon the proximity and the path of approach, leads to successful cross-linking. While cyclic curing agents result in simulated polymers with local heterogeneities in the molecular structure that can be resolved by annealing, strain rate dependence is manifested prominently in polymers with aliphatic curing agents and less prominent in polymer with aromatic curing agent. Based on the good correlation obtained between simulations and experiments, this work demonstrates that accelerated cross-linking and virtual testing of the polymer can capture the translation of variable chemical structure to thermo-mechanical properties of thermosets.

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