Polymer modeling

The Amsterdam Modeling Suite offers powerful 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, predict densities and other thermodynamic properties in solution COSMO-RS module
  • Study and improve catalytic polymerization with our molecular and periodic DFT codes ADF & BAND
  • Understand charge mobility (transfer integrals)
  • Optical properties with TDCDFT for periodic systems

Curious to know what our software can do? Try out AMS yourself, or discuss your polymer research challenges with us. See also a recent overview presentation of AMS capabilities for polymer research.

COSMO-RS sigma profile for monomer in polymer

New Property prediction for polymers

Since AMS2019 COSMO-RS can be used to quickly predict various thermodynamic properties and descriptors of polymers:

In combination with the new polymer builder of the graphical user interface, these new features significantly extend the polymer tools in AMS2019.

Tutorial: COSMO-RS polymer tutorials
polymer builder

New Polymer Builder

From on AMS2019, ADFGUI comes with a flexible polymer builder. See the tutorial for a demonstration on how to create a high-impact polysterene polymer (HIPS).

Tutorial: Using the polymer builder
Stress-strain polymers reaxff

Stress-strain in crosslinked 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 crosslinked 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: crosslinking epoxy polymers