Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix

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

Abstract

This paper presents a molecular level trade-off analysis on mechanophore embedded thermoset polymer matrix between its self-sensing capability and critical mechanical properties affecting performance. Dimeric 9-anthracene carboxylic acid (Di-AC), a mechanophore, was synthesized in epoxy polymer, and with the application of mechanical load, fluorescence was observed under ultraviolet (UV) excitation prior to the yield point. Experimental results, conducted with 5% Di-AC weight fraction, showed successful early damage detection capability; however, it was also observed that the inclusion of Di-AC reduced the material yield strength. To mimic this experimentally observed phenomenon and understand the complex mechanochemistry of this novel material, the molecular dynamic (MD) methodology simulates mechanophore synthesis, epoxy curing, and the mechanical loading test. Mechanophore sensitivity is investigated with different Di-AC weight fractions and the corresponding effects on the yield strength are analyzed. An initial degradation and subsequent recovery in yield strength over a certain range of weight fraction is observed. The possibility of early damage detection capability using higher Di-AC weight fractions is also investigated. Results indicate that the sensitivity to external stress is an inherent mechanophore property and is independent of the weight fraction. However, visible fluorescence (intensity), which is essential to damage detection, is highly dependent on the amount of Di-AC in the polymer.

Original languageEnglish (US)
Title of host publicationProceedings of the American Society for Composites - 31st Technical Conference, ASC 2016
PublisherDEStech Publications Inc.
ISBN (Electronic)9781605953168
StatePublished - 2016
Event31st Annual Technical Conference of the American Society for Composites, ASC 2016 - Williamsburg, United States
Duration: Sep 19 2016Sep 21 2016

Other

Other31st Annual Technical Conference of the American Society for Composites, ASC 2016
CountryUnited States
CityWilliamsburg
Period9/19/169/21/16

Fingerprint

Anthracene
Thermosets
Polymer matrix
Carboxylic acids
Design of experiments
Molecular dynamics
Damage detection
Yield stress
Polymers
Fluorescence
Curing
9-anthroic acid
anthracene
Recovery
Degradation
Mechanical properties

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

Koo, B., Chattopadhyay, A., & Dai, L. (2016). Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix. In Proceedings of the American Society for Composites - 31st Technical Conference, ASC 2016 DEStech Publications Inc..

Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix. / Koo, B.; Chattopadhyay, Aditi; Dai, Lenore.

Proceedings of the American Society for Composites - 31st Technical Conference, ASC 2016. DEStech Publications Inc., 2016.

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

Koo, B, Chattopadhyay, A & Dai, L 2016, Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix. in Proceedings of the American Society for Composites - 31st Technical Conference, ASC 2016. DEStech Publications Inc., 31st Annual Technical Conference of the American Society for Composites, ASC 2016, Williamsburg, United States, 9/19/16.
Koo B, Chattopadhyay A, Dai L. Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix. In Proceedings of the American Society for Composites - 31st Technical Conference, ASC 2016. DEStech Publications Inc. 2016
Koo, B. ; Chattopadhyay, Aditi ; Dai, Lenore. / Molecular dynamics study for experimental design guideline of dimeric anthracene-based mechanophore in the thermoset polymer matrix. Proceedings of the American Society for Composites - 31st Technical Conference, ASC 2016. DEStech Publications Inc., 2016.
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