As a part of the NSF Graduate Research Fellowship Program I am expected to prepare a report on my activities over the last year. It is supposed to be accessible to the public. So here is year one:
During my first year of support from the NSF Graduate Research Fellowship Program (GRFP) I have made strides in my academic progress, my professional development, and my research.
My research focuses on developing new simulation and analysis techniques for understanding how molecular motions influences chemical reactions (e.g., catalysis). Frequently, molecular motions, such as diffusion and reorientation, are calculated from molecular dynamics simulations. In my work, I have focused on the development of new approaches that can describe the temperature and pressure dependence of these motions. These new methods allow for the calculation of activation energies, which are frequently calculated as a measure of how these processes change with temperature. The developed methods provide mechanistic insight, unavailable by any other method, into these processes through the decomposition of these activation energies into contributions from specific molecular interactions.
Intellectual Merit: In the past year we have used these methods to identify and examine the root cause of differences in activation energies of water reorientation measured by two experimental techniques, pump-probe IR and NMR spectroscopy. Activation energies measured by NMR include not only the temperature dependence of the reorientation timescales measured by pump-probe experiments, but an additional factor due to the changing amplitude of these timescales with temperature. Additionally, we have developed a formalism by which our developed TCFs may be used to make predictions of the reorientation time over a large temperature range from simulations at a single temperature. I have also worked on an extension of this method with another graduate student to calculate the decomposition of the shear viscosity activation energies. A fourth project is the extension of this method to ab initio MD simulations of lithium fluoride ion pairing in collaboration with Drs. Chris Mundy and Greg Schenter at Pacific Northwest National Laboratory (PNNL). As a part of this project I traveled to PNNL to implement support these state-of-the-art simulations into my code. Lastly, I have been calculating the mobility of lithium perchlorate ions in carbon dioxide-expanded acetonitrile in order to understand the effect of CO2-expansion on ion mobilities to enhance our understanding of electrochemical experiments in these complex reaction media.
Broader Impacts: I have participated in a number of professional development activities as well as service in the scientific community. In 2018 I was elected president of the KU Chemistry Graduate Student Organization (ChemGSO), and I have continued on in 2019 as the Vice-President. During my time working with ChemGSO I helped it gain student organization status, increased graduate student involvement on departmental committees, found new avenues for fundraising for our organization, and assisted ChemGSO, the College of Graduate Affairs, and various other STEM GSOs in implementing a weekly professional development series, called ASCEND. I have also participated for the last year as a co-chair of the 2019 Gordon Research Seminar on the Physics and Chemistry of Liquids which will meet in July. In the past year I have given a number of poster presentations, including the 2018 Water Gordon Research Conference, the 2019 Kansas Physical Chemistry Symposium, and the 2019 Pacific Conference on Spectroscopy and Dynamics.