Example Tutorials

We present here five tutorials to help illustrate usage of htpolynet. Each tutorial walks through one polymerization recipe end-to-end: setting up monomer structures and reactions, running the build with htpolynet run, and then performing post-build MD simulations and analyses with htpolynet postsim, plots, and analyze. Example 0 (liquid styrene) does no polymerization and is the simplest possible build; the remaining four add cure and cap reactions of increasing complexity. Each tutorial number matches the example number returned by htpolynet fetch-example.

Note

IMPORTANT DISCLAIMER

These are not production-level builds. The system sizes are way too small and the equilibration and post-build simulation times are way too short. You as a user are responsible for conducting the appropriate finite-size-effect tests and equilibration tests needed to guarantee robustness of your simulations.

Contents:

• Liquid Styrene (no polymerization)
  • Introduction
  • The Styrene Monomer
  • Configuration
  • Running the Build
  • Results
  • Post-build simulations and analyses
• Polystyrene
  • Introduction
  • Monomer: Styrene
  • Reactions
  • The Configuration File
  • Running the Build
  • Results
  • Post-build simulations and analyses
• BisGMA-Styrene Thermoset
  • Introduction
  • Reactions
  • The Configuration File
  • Running the Build
  • Results
  • Post-build simulations and analyses
• DGEBA-PACM Epoxy Thermoset
  • Introduction
  • Monomers
  • Reactions
  • The Configuration File
  • Running the Build
  • Results
  • Post-build simulations and analyses
• DFA-FDE Furan-Based Epoxy Thermoset
  • Introduction
  • Monomers
  • Reactions
  • The Configuration File
  • Running the Build
  • Results
  • Post-build simulations and analyses