Senior Fellow, CI
Senior Scientist, ANL
I am a physicist and a chemist interested in non-equilibrium thermodynamics, heterogeneity, and multi-scale computational science.
The goal of my research is to discover or create materials, structures, and device architectures for energy applications. To that end, I develop theory-based (as opposite to empirical) mathematical models of thermo-mechanical and chemical properties of imperfect materials. The imperfection comes from defects or deviations from stoichiometry (e.g. in battery electrodes) or from irradiation (e.g. in nuclear fuels). Then I use the models in computer simulations of coupled heat and chemical transport, micro(nano)-structure evolution, and phase transformations. In parallel, I design experiments to validate the models and simulations, with occasional success.
-'Heterogeneity by design'. Here the hypothesis is that some heterogeneous (non-uniform) systems have improved properties compared to the homogenous ones. They do.
-ZOOM, a multi-scale computational microscope that can 'focus' at various time and space scales using as 'lenses' density functional theory, molecular dynamics, phase field, and the finite element method.
-Writing a book on 'Models and Simulations of Materials' for Taylor & Francis, way overdue.
-'Breaking Bad', Bogdan.