BisGMA-Styrene Thermoset

This tutorial covers a free-radical cure of bisGMA with styrene comonomers. What makes it interesting beyond example 1 is that htpolynet assembles the bisGMA molecule itself at runtime by reacting 2-hydroxypropyl isopropyl ester (HIE) onto each hydroxyl of bisphenol A (BPA) via two param-stage reactions, then uses the assembled GMA (and free STY) as the building blocks for the cure. It also exercises stereochemistry handling: HIE has two chiral carbons, so each GMA in the initial liquid is drawn from a racemic pool of 16 diastereomers.

Contents:

• Introduction
• Reactions
  • Building bisGMA at runtime
  • Cure reactions
  • Cap reactions
  • Chain expansion
• The Configuration File
  • constituents
  • A note on the HIE SMILES
  • densification
• Running the Build
  • Setup
  • Densification
  • CURE iterations
  • Capping and postcure
• Results
  • Plots from the build log
  • Before and after
  • Profile
• Post-build simulations and analyses
  • The postsim configuration
  • Density during annealing and equilibration
  • Glass-transition temperature and Young’s modulus
  • Free volume