(696b) A DFT Analysis of Optimal Solvents for High-Throughput Processing of Imine-Linked Cofs
AIChE Annual Meeting
2022
2022 Annual Meeting
Materials Engineering and Sciences Division
Accelerated Discovery of Inorganic Materials: High-Throughput Experiments, Modeling, and Data Science
Friday, November 18, 2022 - 8:18am to 8:36am
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.