- Predict the behavior of pure polymers and their properties such as glass transition temperature (Tg), Young’s modulus, yield stress and critical strain
- Crosslink simulation to understand polymer network formation and impact of chemical structure, additives and processing on mechanical properties and Tg
- Calculate reaction energies and kinetics for polymerization and degradation reactions
- Explore catalyst features such as stereochemical selectivity
- Predict thermodynamic properties with BIOVIA COSMOtherm
- Use Quantitative Structure-Property Relationship (QSPR) models to correlate polymer repeat unit structure with bulk properties such as Tg, Poisson’s ratio, thermal conductivity, refractive index, fracture stress and permeability
- Cohesive strength and mechanical failure of the polymer-filler interface
- Screen sizing agents for production of carbon fibers of desired shape and size
- Simulate crosslinking of resin around the fibers and characterize the structure and binding strength
- Simulate polymer microstructure via coarse grained simulation such as microdomains that form in block copolymers or with addition of thermoplastic tougheners
- Predict the ideal formulations of polymer blends with native machine learning methods and multi-objective optimization workflows
- Export structures and parameterize SIMULIA Abaqus RVE models to simulate full composite and parts