Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

Meng, Zhaoxu; Bessa, Miguel A.; Xia, Wenjie; Kam Liu, Wing; Keten, Sinan

doi:10.1021/acs.macromol.6b01508

Title: Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

Journal Article · Tue Dec 06 00:00:00 EST 2016 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.6b01508· OSTI ID:1431024

Meng, Zhaoxu ^[1];

^[1]; Xia, Wenjie ^[1]; Kam Liu, Wing ^[1];

^[1]

Northwestern Univ., Evanston, IL (United States)

Predicting the macroscopic fracture energy of highly crosslinked glassy polymers from atomistic simulations is challenging due to the size of the process zone being large in these systems. Here, we present a scale-bridging approach that links atomistic molecular dynamics simulations to macroscopic fracture properties on the basis of a continuum fracture mechanics model for two different epoxy materials. Our approach reveals that the fracture energy of epoxy resins strongly depends on the functionality of epoxy resin and the component ratio between the curing agent (amine) and epoxide. The most intriguing part of our study is that we demonstrate that the fracture energy exhibits a maximum value within the range of conversion degrees considered (from 65% to 95%), which can be attributed to the combined effects of structural rigidity and post-yield deformability. Our study provides physical insight into the molecular mechanisms that govern the fracture characteristics of epoxy resins and demonstrates the success of utilizing atomistic molecular simulations towards predicting macroscopic material properties.

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Research Organization:: Ford Motor Company, Detroit, MI (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0006867

OSTI ID:: 1431024

Journal Information:: Macromolecules, Vol. 49, Issue 24; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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continuum model
conversion degree
component ratio
glass transition temperature

Title: Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations

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