Journal
MACROMOLECULES
Volume 49, Issue 24, Pages 9474-9483Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.macromol.6b01508
Keywords
-
Categories
Funding
- Ford Motor Company
- U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) [DE-EE0006867]
- NIST-CHiMaD Postdoctoral Fellowship
- AFOSR [FA9550-14-1-0032]
- IRSES-MULTIFRAC
- Portuguese National Science Foundation [SFRH/BD/85000/2012]
- Fulbright scholarship
- Department of Civil and Environmental Engineering and Mechanical Engineering at Northwestern University
- Fundação para a Ciência e a Tecnologia [SFRH/BD/85000/2012] Funding Source: FCT
Ask authors/readers for more resources
Predicting the macroscopic fracture energy of highly cross-linked 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 postyield 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 toward predicting macroscopic material properties.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available