https://www.canr.msu.edu/people/brian_teppen
In building an understanding of molecular behavior within environmental systems, emerging technologies in condensed-phase molecular modeling are proving useful for a) constraining the interpretations of spectroscopic and diffraction data, b) stimulating new hypotheses and new approaches to experimentation, and c) performing truly predictive simulations of properties not amenable to experiment. Molecular modeling tools have traditionally been tailored toward proteins and other biochemical organic systems, but I have worked toward expanding their application to environmentally relevant systems such as soil minerals and aqueous species at colloid-solution interfaces. My research has focused on the development, validation, and application of both classical- and quantum-physics molecular models for aqueous solutions, chemical contaminants, and the colloidal materials that control adsorption and chemical speciation in soils, sediments, and groundwaters. I have been the focal point of a diverse team (physical chemists, soil chemists, geophysicists, and environmental engineers) that develops and validates such models, then applies them to simulations of practical systems. A strength of our developmental work is frequent validation of our models using diverse spectroscopic, diffraction, and thermodynamic data. My goals are to develop robust models for the most important environmental colloids and to use the models to accurately predict a greater variety of kinetic and thermodynamic information.