Polystyrene

This tutorial walks through the first build that actually polymerizes something: 1000 styrene monomers crosslinked by a single C–C cure reaction, with a cap reaction that restores the vinyl double bond on any monomer that did not react. Compared to example 0 it adds the CURE and reactions blocks; everything else (monomer-from-SMILES, the densification + anneal cascade, the final-results bundle) carries over.

Contents:

• Introduction
• Monomer: Styrene
  • Valence-conservation and the active form
  • In-config SMILES generation
• Reactions
  • Cure reaction
  • Chain expansion
  • Cap reaction
• The Configuration File
• Running the Build
  • Stages
  • Directory layout produced
  • Monitoring progress
• Results
  • Plots from the build log
  • A further exercise
  • Post-build analyses
• Post-build simulations and analyses
  • The postsim configuration
  • Density during annealing and equilibration
  • Glass-transition temperature
  • Free volume