MedeA® Thermoset Builder

Densely crosslinked thermosetting polymers are essential components of a wide variety of modern materials systems with applications ranging from advanced aerospace and automotive composites, electronic and optical device fabrication, dental restoration and commodity construction and architectural design materials.

The MedeA Thermoset Builder combines methods developed in the 1980’s and early 1990’s for predicting network polymer topologies with proven strategies for preparing well-equilibrated, atomistic-level structures of densely packed amorphous polymers in order to create strain-free molecular models with experimentally observed crosslink densities.

MedeA Thermoset Builder

Key Benefits of MedeA Thermoset Builder:

  • Full integration into MedeA Flowcharts, for batch processing, property averaging and straightforward combination with:
    • MedeA Amorphous Builder to create uncured starting materials
    • MedeA LAMMPS for generation of dynamics trajectories
    • Property calculation modules for prediction of density (shrinkage), mechanical properties and thermal conductivity using accurate forcefields
  • Rigorous monitoring of material characteristics during crosslinking
    • Evolution of network structure and gel point
    • Bond strain
    • Automatic defect detection (for avoidance of unphysical ring catenations)
  • Ability to study a wide variety of combinations of resins and curing agents, with or without the presence of added solvent

Create Realistic Models of:

  • Epoxies
  • Bismaleimides (BMI, polyimides)
  • Polyurethanes
  • Thermosetting acrylics
  • Polyesters (alkyds)
  • Urea / Phenol / Melamine-Formaldehyde plastics

References:

  • L.Y. Shi, Y.K. Leung and B.E. Eichinger, Macromolecules 18, 983 (1985).
  • V. Galiatsatos and B.E. Eichinger, J. Polym. Sci. Poly. Phys. Ed. 26, 595 (1988).
  • O. Akgiray, Makromol. Chem. Makromol. Symp. 76, 211 (1993).