Zapping Reactions and Imagining New Lithium-Ion Batteries

Zapping Reactions and Imagining New Lithium-Ion Batteries: Practical and Theoretical LeTourneau Chemistry Research

As the title implies, this seminar will be split between two sets of chemistry research performed at LeTourneau University. The first set is the testing and optimization of several organic reactions in a home microwave modified to perform reflux reactions with Dr. Hathaway. The second is the first principle development of Gilbert-Ida potentials of oxy-sulfide glasses from cluster calculations with Dr. DeBoer.

Many organic reactions take significant time to complete, which can be detrimental to an undergraduate lab experience. The goal of this study was to investigate the viability of performing several organic reactions in a home microwave modified to allow reflux, with a particular focus on the Diels-Alder reaction between substituted N-phenylmaleimides and anthracene. In a typical lab setup, the reaction took upwards of an hour, with significant time spent on just getting the solution up to a high enough temperature to react. In a microwave oven, the solution can in minutes be raised to the same temperatures, greatly reducing the time spent on the reaction. This study compared yields and purity of product, and in the case of this Diels-Alder reaction, found the microwave reaction to be comparable while saving time.

Lithium-ion batteries have enabled a dramatic revolution in portable electronics while currently operating a full 10 times below their theoretical capacity. Current lithium-ion batteries use flammable organic liquid electrolytes which can be replaced with a solid electrolyte to enable the safe use of significantly higher capacity lithium metal anodes. The goal of this study is to develop accurate, predictive parameters for atomic interactions of the lithium ion with the solid, glass electrolytes of varying oxy-sulfide compositions: Li2SiO3 and Li2SiS3, and Li2SiO(3-x)Sx. Using the electronic structure program Gaussian 09, potential energy scans were performed on small molecule clusters in a simulated crystalline structure, using several different basis sets at a Hartree-Fock level. The data was fit to obtain pairwise Gilbert-Ida potential parameters which can be used in molecular dynamics studies using LAMMPS to model Li+ mobility in the oxy-sulfide glass systems.