Research Symposium

BIO

Hi there, my name is Josh Weltmann and I am a sophomore from West Ft. Lauderdale. My major is biochemistry, and I have plans of going to medical school to hopefully become an anasthesiologist. The research I conduct is computational polymer chemistry. In my free time I like to play guitar.

Optimizing Ring Strain Energy Predictions Towards Chemically Recyclable Materials

Abstract

With an increasing recycling issue, research is being conducted to try to alleviate the environmental hardships brought upon from non-recyclable plastics. By predicting the values of ring strain energies (RSE) for various monomers using computations, the potential for novel materials to undergo chemical recyclable to monomer (CRM) can be unveiled. Density functional theory (DFT) can predict RSE and help reduce the cost, time, effort, and waste necessary to achieve a circular polymer economy. Herein, a study performed to optimize RSE predictions using various DFT computational setups will be discussed. Currently, the functional B3LYP with Pople basis sets (6-31+G* and 6-311++G**) have been the most cost-effective method for accurate RSE predictions. Future work will include performing a structural analysis on the lowest energy conformers for 35 cyclopentene derivatives to further study RSE. This will allow polymer chemists to have strategic insights into important energetics for Ring Opening Metathesis Polymerization (ROMP) with these certain monomers. Hypothetically, this can facilitate the creation of more environmentally friendly plastics.

Keywords: Ring Strain Energy, Chemistry, Plastics, Recycle