(496g) Optimizing the Solvent for Extreme-Strength Two-Dimensional Polymers

Two-dimensional polymers (or COFs) have shown promise as candidates for next-generation extreme strength materials as they combine the advantages of traditional Kevlar and more recent graphene-like materials. In order to manufacture these materials using high-throughput solution-type processing, one must dissolve large quantities of material in a suitable solvent. In this study, we utilize quantum mechanical calculations at small length scales as well as molecular dynamics simulations at intermediate length scales to understand the nature of interactions between the 2-D polymer and different solvents. Adsorption configurations, binding energies, and charge transfer between the polymer and solvent molecules will be used to evaluate the strength of interactions and eventually, to predict optimal solvents for this material.