• 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
• Predict coefficients of thermal expansion and glass transition temperatures
• Calculate redox potentials to find the best corrosion inhibitors
• More efficiently 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  and predict opto-electronic properties
  • Charge mobility (band structures, transfer integrals, NEGF)
  • Optical properties (dielectric function, UV/VIS)

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

• Activity Coefficients
• Vapor Pressures
• Solubility
• Partition Coefficients
• Flory-Huggins Chi

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

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

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

Tutorial: Glass transition temperatures

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

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).

Tutorial: ReaxFF tutorial: crosslinking epoxi polymers