Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach.

Developing advanced materials, such as functional polymers, poses a significant challenge as a result of the vastness of the material space that needs to be explored, which could potentially be infinite in principle. We propose a data-driven high-throughput screening approach coupled with molecular dynamics (MD) simulations to address this issue in the design of high-performance co-polymerized aramid fibers. We aimed to identify diamine monomers that could replace 3,4'-oxydianiline in Technora from a large-scale set (1 920 304) of possible monomers that were prepared from the PubChem database.