Polymer modeling

The Amsterdam Modeling Suite offers powerful computational chemistry tools to advance your polymer research projects:

Curious to know what our software can do? Try out AMS yourself, or discuss your polymer research challenges with us. See also an overview presentation of AMS capabilities for polymer research and video demonstrations on polymer properties.

COSMO-RS sigma profile for monomer in polymer

Property prediction for polymers

The COSMO-RS module 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

Polymer Builder

The graphical user interface comes with a flexible polymer builder. See the tutorial for a demonstration on how to create a high-impact polysterene polymer (HIPS).
There is an internal library of monomers, and you can also build polymers from your own defined monomers (see video).

Tutorial: Using the polymer builder

Thermomechanical properties

Predict glass transition temperatures and thermal expansion coefficients for fully atomistic polymer models with the reactive force field ReaxFF.

Tutorial: Glass transition temperatures
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 at the tutorial on snapping linear polyacetylene or the advanced tutorial on the yield point and moduli of cross-linked epoxy polymers, 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 just clicking them together. You can then pre-optimize these with UFF, DFTB or MOPAC (see video).

ReaxFF tutorial: crosslinking epoxy polymers

These advanced features have also been recently discussed by our experts (see polymer playlist on YouTube).

The density-functional methods in AMS are also extensively used to study polymerization catalysts. See for instance the demo in the virtual workshop on how to quickly set up transition state search for a Ziegler-Natta catalysts. Why not try it out for yourself?

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Literature Highlights

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