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Relationships between molecular structure and thermomechanical properties of bio‐based thermosetting polymers
Journal article   Peer reviewed

Relationships between molecular structure and thermomechanical properties of bio‐based thermosetting polymers

Jung Ho Yang, Arun Srikanth, Changwoon Jang and Cameron F Abrams
Journal of polymer science. Part B, Polymer physics, v 55(3), pp 285-292
01 Feb 2017
DOI: https://doi.org/10.1002/polb.24270

Abstract

cross‐linking molecular dynamics furan‐based volumetric/mechanical properties
ABSTRACT Molecular dynamics simulations are used to study highly cross‐linked epoxy networks comprised of furanyl epoxy monomer, 2,5‐bis[(2‐oxiranylmethoxy)methyl]‐furan (BOF), that is cross‐linked by two furanyl amine hardeners, 5,5'‐methylenedifurfurylamine (DFDA) and 5,5'‐ethylidenedifurfirylamine (CH3‐DFDA). Important properties of these fully furan‐based systems, including room temperature density, glass transition temperature, and Young's modulus are found to agree with previous experimental results. We also compare the simulated and experimental values of four fully furan‐based thermosetting materials to those using the conventional resin diglycidyl ether of bisphenol A (DGEBA) cured with the two furanyl hardeners. Our simulation results predict a slight decrease in density and Young's modulus, but no impact on the glass transition temperature, upon adding the methyl group in DFDA. Detailed analyses of the MD trajectories reveal the underlying mechanisms responsible for the observed structure/property relations, which center on the lack of collinear covalent bonds in the BOF molecular structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 285–292 By combining a monomer and a cross‐linker each from a selection of two monomers (DGEBA and BOF) and two cross‐linkers (DFDA and CH3‐DFDA), connections between molecular structures and thermomechanical properties of these systems are investigated. Simulation results indicate that the strong difference in properties between the BOF‐ and DGEBA‐based systems stem from differences in covalent bond directionality off the cyclic moieties and its impact on thermal displacements and response to applied strain.

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