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