上海科技大学知识管理系统

Developing advanced materials, such as functional polymers,posesa significant challenge as a result of the vastness of the materialspace that needs to be explored, which could potentially be infinitein principle. We propose a data-driven high-throughput screening approachcoupled with molecular dynamics (MD) simulations to address this issuein the design of high-performance co-polymerized aramid fibers. Weaimed to identify diamine monomers that could replace 3,4 & PRIME;-oxydianilinein Technora from a large-scale set (1 920 304) of possiblemonomers that were prepared from the PubChem database. We initiallyscreened these monomers using a cheminformatics-based approach, consideringfour criteria: complexity, neutrality, linearity, and gyration radiusof the molecule. Then, we performed subsequent screening based onMD simulations to estimate interchain interaction energies under bothstretched and melted conditions and tensile strength simulations.Our screening approach successfully identified 31 promising and noveldiamine monomers for aramid copolymers. This demonstrates the potentialand effectiveness of our approach as a promising protocol for exploringtargeted chemical spaces in designing novel monomers for high-performancearamid fibers and possibly other advanced polymers.