Composites Innovation: Atomic Insights, Major Impact

Materials such as carbon fiber reinforced polymers (CFRPs) provide the tremendous strength-to-weight ratio needed for use in aircraft, space satellites, wind turbines, sports cars, subsea oil production and sports equipment. But their use is constrained by manufacturing costs, so cheaper glass filled composites are used in less demanding applications. Another challenge is sustainability: at end-of-life, the fibers are difficult to extract and recycle. Rubber compounds are another major composite material, where researchers are trying to optimize the formulation, fillers and additives to improve tire wear, traction and rolling resistance.

Advanced composites is a competitive space for innovation in manufacturing costs, material strength, density, durability, moldability, adhesion, sustainability and much more. These issues can be uniquely addressed by exploring the atomic interactions of the constituent materials involved using modeling & simulation.

BIOVIA Materials Studio accelerates the design and development of polymer composite materials by providing insight into the behavior of these materials in silico.

Polymers
Composites
Multiscale Modeling

Polymers

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