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. We initially screened these monomers using a cheminformatics-based approach, considering four criteria: complexity, neutrality, linearity, and gyration radius of the molecule. Then, we performed subsequent screening based on MD simulations to estimate interchain interaction energies under both stretched and melted conditions and tensile strength simulations. Our screening approach successfully identified 31 promising and novel diamine monomers for aramid copolymers. This demonstrates the potential and effectiveness of our approach as a promising protocol for exploring targeted chemical spaces in designing novel monomers for high-performance aramid fibers and possibly other advanced polymers.
Keywords: aramid copolymer; high-throughput screening; molecular dynamics simulation; tensile strength; topological data analysis.