I coordinate experimental-simulation collaborative efforts to understand small molecule permeation through polymers. I develop reaction-diffusion models and test these against experimental data to better understand and predict polymer behavior.

I implemented a charge transfer model in Tinker for use with direct polarization of the AMOEBA force field. I also worked on software development for the Poisson-Boltzmann Semi-Analytical Method (PB-SAM) simulator with Brownian dynamics. I initiated validation of PB-SAM for the simulation of transport of small molecules through nanotubes. Lastly, I also gained experience with ab initio molecular dynamics (AIMD) by doing preliminary simulations of water using a new meta-GGA density functional (DFT).

Dissertation Title: Incorporation of Charge Transfer into Classical Molecular Dynamics Force Fields with Applications in Physical Chemistry.Advisor: Steve RickI have used a charge-transfer molecular dynamics force field to study systems of ions in water. The charge transfer model is able to correctly predict ion and water charges consistent with ab initio molecular dynamics and produce analytical forces for stable dynamics simulations. This model was applied to systems with ions at infinite dilution and at high salt concentration. Charge transfer is suspected to play a role in selectivity of ion channels, and future work will focus on this question.

I taught math, chemistry, and biology at the secondary school level. I incorporated English as a Second Language and critical thinking strategies in my teaching. These techniques resulted in more positive attitude toward math and prevented the math and science gender gap usually present by the end of the first year of secondary school.

I designed a device to attach a bone to an MTS machine for testing bone strength. I also attempted to develop genepin as a cross-linker for cell scaffold engineering.