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. 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.