CDS&E: Method Development for Coupled Charge and Thermal Transport in Molecular Simulations

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Professor J. Daniel Gezelter of the University of Notre Dame is supported by as ward from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop new ways of understanding how energy and matter move across the interfaces between materials. The immediate goal is to model how motion of charged particles (electrons and ions) at gas-metal interfaces can alter the physical and chemical makeup of the metal. These interfaces are of significant technological importance because of their use in platinum-based catalytic converters that are in every automobile. In addition, the new methods can be used to study how heat is transferred out of metallic nanoparticles (spheres of metal smaller than a millionth of an inch across). These particles have been proposed for use in photothermal therapies for cancer, but exactly how heat moves through the molecules that coat the surface of the particles is not yet understood.The engines driving this effort are new computational algorithms for investigating coupled charge and energy transport properties (e.g. thermoelectric properties and electron-phonon effects). The new methods allow simulating electrical current densities in computer models of molecular motion using non-equilibrium molecular dynamics, as well as novel potential energy functions for metals that feature multiple oxidation states and fluctuating valence densities, and new methods to understand ion screening in complex fluids. An integral part of this effort (and part of its broader impact) will be the release of all of the algorithms and software to the public and other researchers under a permissive open source license. Dr. Gezelter organizes the Open Science Project, a website which highlights and makes available examples of useful scientific tools and research codes as well as tools that can be used by a broader audience (scientifically-inclined but non-expert).