(169aa) A High-Throughput Screening Study to Design Ultra-High Performance Aramid Copolymers

Aramid fibers are a class of synthetic fibers characterized by exceptional properties, including high strength, excellent thermal resistance, and outstanding chemical inertness. These properties make them ideal for advanced composite and high-performance applications. However, engineering high-performance materials based on aramid fibers still faces challenges, particularly the chemical inertness of aramid fibers, which complicates processability into materials for specific applications and increases manufacturing costs.

In this poster, we propose a high-throughput screening approach to overcome these challenges and identify promising and novel aramid monomers for constructing advanced aramid chain structures with superior properties. Our screening methodology consists of two steps: 1) a cheminformatic screening based on molecular features, utilizing the extensive PubChem database, one of the largest databases containing unique chemical structures and property information, and 2) a molecular dynamics (MD) simulation-based screening, in which each monomer is evaluated for interchain interaction energies and subsequently tested via tensile strength simulations. Our screening approach successfully identified promising and novel monomers for aramid copolymers.

This research contributes to the ongoing advancement of polymer chemistry and the design of new materials, paving the way for developing next-generation aramid fibers with improved properties and cost-effectiveness.