(6q) Integrating Computational Chemistry, Molecular Simulation, and Chemical Engineering

An overview of my postdoctoral and graduate research is presented. Computational chemistry and molecular simulation are employed to solve complex challenges in materials science, catalysis, and biocatalysis. Tools include density functional theory, ab initio molecular dynamics, classical molecular dynamics, accelerated sampling techniques, kinetic modeling, and predictive reduced models. Currently at the Pacific Northwest National Laboratory my postdoctoral research is directed toward the molecular design of carbon capture solvents. Computational chemistry calculations are done for parameters to perform accurate molecular simulation-based prediction of properties, and to develop reduced models for quick screening of solvent libraries. Additional projects include establishing detailed reaction pathways and kinetic modeling of metal organic framework synthesis, dynamics of water on metal oxide surfaces, and catalysis in liquid-solid systems. My dissertation work at Iowa State University, as part of the Center for Biorenewable Chemicals, focused on enzymes. Statistics and bioinformatics were used to find target enzymes with desired activities among the many ones existing in nature, and mixed quantum mechanics/molecular mechanics simulations were done to understand in detail the mechanism of enzymatic catalysis.