Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix

Bonsung Koo, Ryan Gunkel, Aditi Chattopadhyay, Lenore Dai

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

Abstract

The mechanochemical response of a novel cyclobutane-based mechanophore (force-sensitive molecule) covalently bonded with an epoxy-based thermoset polymer matrix is characterized by experiments and modeling. This new mechanophore consists of one cyclobutane (stress-sensitive molecular unit) and six amine groups (epoxy curing agents) that enable the cyclobutane to be connected to epoxy network chemically. Thereby the external force applied to mechanophores directly through the epoxy network, which makes the sensitivity of mechanophore to the external stimulation improved. Furthermore, the mechanical properties of epoxy can be preserved since mechanophores are connected to the host materials chemically, not embedded physically. The experimental results indicated that the yield strength slightly increased compared to the neat epoxy with improved optical response of mechanophore to the external mechanical loads. In parallel, molecular model of this new mechanophore embedded thermoset polymer system has been developed. Numerical simulations correctly capture the effect of the new mechanophore on the improvement in sensitivity of mechanophore activation and mechanical properties; the modeling framework is validated experimentally.

Original languageEnglish (US)
Title of host publication33rd Technical Conference of the American Society for Composites 2018
PublisherDEStech Publications Inc.
Pages462-473
Number of pages12
Volume1
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

Other

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

Fingerprint

Self-healing materials
Cyclobutanes
Damage detection
Thermosets
Polymer matrix
Molecular dynamics
Repair
Mechanical properties
Yield stress
Curing
Amines
Chemical activation
Molecules
Computer simulation
Polymers
Experiments

ASJC Scopus subject areas

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

Cite this

Koo, B., Gunkel, R., Chattopadhyay, A., & Dai, L. (2018). Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix. In 33rd Technical Conference of the American Society for Composites 2018 (Vol. 1, pp. 462-473). DEStech Publications Inc..

Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix. / Koo, Bonsung; Gunkel, Ryan; Chattopadhyay, Aditi; Dai, Lenore.

33rd Technical Conference of the American Society for Composites 2018. Vol. 1 DEStech Publications Inc., 2018. p. 462-473.

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

Koo, B, Gunkel, R, Chattopadhyay, A & Dai, L 2018, Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix. in 33rd Technical Conference of the American Society for Composites 2018. vol. 1, DEStech Publications Inc., pp. 462-473, 33rd Technical Conference of the American Society for Composites 2018, Seattle, United States, 9/24/18.
Koo B, Gunkel R, Chattopadhyay A, Dai L. Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix. In 33rd Technical Conference of the American Society for Composites 2018. Vol. 1. DEStech Publications Inc. 2018. p. 462-473
Koo, Bonsung ; Gunkel, Ryan ; Chattopadhyay, Aditi ; Dai, Lenore. / Molecular dynamics study for self-sensing/self-healing materials to simulate damage detection and repair in thermoset polymer matrix. 33rd Technical Conference of the American Society for Composites 2018. Vol. 1 DEStech Publications Inc., 2018. pp. 462-473
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