Polymer modeling

The ADF Modeling Suite offers a useful set of computational chemistry tools to advance your polymer research projects:

  • Understand and predict polymer cross-linking and degradation mechanisms our ReaxFF tools
  • Study mechanical stress/strain and failure mechanisms of polymers and composites with ReaxFF & DFTB
  • Find the best solvent mixture to dissolve your polymers with our COSMO-RS module
  • Study and improve catalytic polymerization with our molecular and periodic DFT codes ADF & BAND

Curious to know what our software can do? Try out ADF for yourself, or discuss your polymer research challenges with us.

Stress-strain polymers reaxff

Stress-strain in cross-linked polymers

Gain atomistic insights in the processes leading to failure in your polymers with ReaxFF simulations. Check out the advanced tutorial, or let us know if you want a demo on how ReaxFF can be used to model polymer formation, degradation and mechanical properties!

Tutorial: Model stress-strain in polymers
bond boost cross-linking polymers

Building cross-linked polymers

The recently implemented bond boost method by van Duin’s group allows you to model cross-linking of polymers, within reasonable time, following actual reaction dynamics with ReaxFF.

ADFGUI also allows you to build oligomers by adding your own monomers to the library and adding them together. You can then pre-optimize these with UFF, DFTB or MOPAC (see video).

 

ReaxFF tutorial: cross-linking epoxy polymers