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 to understand the nature of interactions between the 2-D polymer and a variety of 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.

Optimizing the solvent for extreme-strength two-dimensional polymers: A DFT study

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.