Modeling Energy Dynamics and Thermal Transport in Molecules

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With support from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry, Professor David Leitner of the University of Nevada, Reno is developing computational methods to study heat flow through molecules and its impact on facilitating chemical reactions on metallic nanoparticles. Metal nanoparticles can be heated remotely using light, and the excess heat can in turn facilitate chemical reactions involving molecules that are attached to their surfaces or are otherwise near the metal nanoparticles. The reactions that will be studied include formation of larger molecules by combining smaller ones, as well as enhancement of reactions rates involving proteins, the molecular machines of the cell, when a nanoparticle is attached. The research that will be carried out involves materials chemistry and biophysical chemistry, both areas of great and expanding opportunity for the graduate and undergraduate students who will participate, with applications to nanotechnology and medicine. In this project, the Leitner group will develop computational methods to study thermal transport in molecules attached to plasmonic nanoparticles in solution. The methods will be applied to model vibrational population dynamics and the approach to steady state thermal transport in molecules attached to metal nanoparticles in condensed phase environments. The information gained from the applications will help explain mechanisms by which plasmonic nanoparticles catalyze chemical reactions. Other approaches will be developed to identify pathways for energy transport in biomolecular complexes, some of which could be activated by metal nanoparticles placed near the biomolecular complex to enhance enzyme catalysis. Computer programs developed for this project will be made available for wider use. Dr. Leitner will continue efforts to promote interactions between researchers in fields related to those of the proposed work by organizing meetings, and to develop interactions between researchers in different disciplines at the University of Nevada, Reno, serving as Director of the university’s Center for Advanced Studies.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.