Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Molecular dynamics simulations of polymers can help in understanding the dependence of molecular structure, cross-linking and the chemistry of the polymer chain and resulting thermo-mechanical properties of the polymer. Apart from these thermo-mechanical properties, molecular dynamics is also a powerful tool to examine the durability of polymers with potential aerospace applications under harsh environmental conditions. Ultraviolent radiation from the sun results in dissociation of molecular oxygen into atomic oxygen (AO) which is abundant in lower earth orbit. Testing composites under AO impact requires an extensive experimental setup to simulate low earth orbit (LEO) conditions and is therefore expensive. Using a newly developed accelerated cross-linking methodology in the framework of ReaxFF, bisphenol F and diethyltoluenediamine epoxy polymer chains are manufactured virtually. This simulated polymer is virtually tested for modulus, glass transition temperature, density and is impacted by atomic oxygen at 8 km/s. Thermomechanical properties show good agreement between experiments and simulations. Simulations the polymer during AO impact using ReaxFF provides useful insight to the degradation mechanism in terms of polymer chemistry and thermal profile.

Original languageEnglish (US)
Title of host publication33rd Technical Conference of the American Society for Composites 2018
PublisherDEStech Publications Inc.
Pages445-456
Number of pages12
ISBN (Electronic)9781510872073
StatePublished - Jan 1 2018
Event33rd Technical Conference of the American Society for Composites 2018 - Seattle, United States
Duration: Sep 24 2018Sep 27 2018

Publication series

Name33rd Technical Conference of the American Society for Composites 2018
Volume1

Other

Other33rd Technical Conference of the American Society for Composites 2018
CountryUnited States
CitySeattle
Period9/24/189/27/18

Fingerprint

Disintegration
Molecular dynamics
Polymers
Computer simulation
Oxygen
Orbits
Earth (planet)
Mechanical properties
Aerospace applications
Molecular oxygen
Sun
Molecular structure
Durability
Radiation
Degradation
Composite materials
Testing

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Surfaces, Coatings and Films
  • Metals and Alloys

Cite this

Vashisth, A., Ashraf, C., Bakis, C. E., & Van Duin, A. (2018). Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF. In 33rd Technical Conference of the American Society for Composites 2018 (pp. 445-456). (33rd Technical Conference of the American Society for Composites 2018; Vol. 1). DEStech Publications Inc..
Vashisth, Aniruddh ; Ashraf, Chowdhury ; Bakis, Charles E. ; Van Duin, Adri. / Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF. 33rd Technical Conference of the American Society for Composites 2018. DEStech Publications Inc., 2018. pp. 445-456 (33rd Technical Conference of the American Society for Composites 2018).
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Vashisth, A, Ashraf, C, Bakis, CE & Van Duin, A 2018, Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF. in 33rd Technical Conference of the American Society for Composites 2018. 33rd Technical Conference of the American Society for Composites 2018, vol. 1, DEStech Publications Inc., pp. 445-456, 33rd Technical Conference of the American Society for Composites 2018, Seattle, United States, 9/24/18.

Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF. / Vashisth, Aniruddh; Ashraf, Chowdhury; Bakis, Charles E.; Van Duin, Adri.

33rd Technical Conference of the American Society for Composites 2018. DEStech Publications Inc., 2018. p. 445-456 (33rd Technical Conference of the American Society for Composites 2018; Vol. 1).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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Vashisth A, Ashraf C, Bakis CE, Van Duin A. Reactive molecular dynamics simulation of accelerated cross-linking and disintegration of bisphenol F/DETDA polymer using ReaxFF. In 33rd Technical Conference of the American Society for Composites 2018. DEStech Publications Inc. 2018. p. 445-456. (33rd Technical Conference of the American Society for Composites 2018).