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General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES
Polymers
  • Michael M. Henry, Boise State University
  • Stephen Thomas, Boise State University
  • Mone’t Alberts, Boise State University
  • Carla E. Estridge, Boeing Company
  • Brittan Farmer, Boeing Company
  • Olivia McNair, Boeing Company
  • Eric Jankowski, Boise State University
Document Type
Article
Publication Date
11-1-2020
Abstract

The objective of this work is to predict the morphology and material properties of crosslinking polymers used in aerospace applications. We extend the open-source dybond plugin for HOOMD-Blue to implement a new coarse-grained model of reacting epoxy thermosets and use the 44DDS/DGEBA/PES system as a case study for calibration and validation. We parameterize the coarse-grained model from atomistic solubility data, calibrate reaction dynamics against experiments, and check for size-dependent artifacts. We validate model predictions by comparing glass transition temperatures measurements at arbitrary degree of cure, gel-points, and morphology predictions against experiments. We demonstrate for the first time in molecular simulations the cure-path dependence of toughened thermoset morphologies.

Creative Commons License
Creative Commons Attribution 4.0 International
Citation Information
Michael M. Henry, Stephen Thomas, Mone’t Alberts, Carla E. Estridge, et al.. "General-Purpose Coarse-Grained Toughened Thermoset Model for 44DDS/DGEBA/PES" Polymers (2020)
Available at: http://works.bepress.com/eric_jankowski/42/