(501a) Determining Optimal Solvents for High-Throughput Processing of Extreme-Strength Covalent Organic Frameworks

Hydrogen-bonded lamellar solids 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. Unfortunately, there has been limited success in finding cheap, non-volatile solvents for high-throughput solution-processing due to the above dual interactions. In this study, we utilize quantum mechanical calculations to understand the nature of the interactions between the 2-D polymer and different solvents in both vacuum and non-vacuum environments. Specifically, adsorption configurations, binding energies, and charge transfer between the polymer and solvents will be used to evaluate the strength of interactions and eventually, to predict optimal solvents for these materials.