Spencer Schultz

Research Interests:

Use Density Functional Theory (DFT) calculations to predict vibrational transitions for ionomer side chains in the fingerprint region of the IR spectra. Determine the most effective modeling method for ionomer equivalent oligomers. Determine the Boltzmann distribution of various polymer conformations within an ionomer sample. Introduce counter-ion effects as well as implicit and explicit solvation effects in order to obtain the best match between the calculated spectra and the experimental spectra. Determine the effect of annealing of ionomers structures using Molecular Dynamics simulation of film formation processes.