Thermal transport and rectification in molecules and nanoporous materials

Board Of Regents, Nshe, Obo University Of Nevada, Reno, Reno NV

Investigators

Abstract

David Leitner of the University of Nevada, Reno is supported by an award from the Chemical Theory, Models and Computational Methods program for the study of heat transport in molecular systems important in biology and technology, including materials adopted in small integrated circuits. The research combines principles developed in a range of disciplines, including materials science, biophysical and theoretical physical chemistry, and brings together communities of scientists and engineers. The principal investigator is involved in communicating science to the public through participation in the Telluride Science Research Center and in outreach activities with students in secondary school. This research centers on development and application of theoretical and computational approaches to study thermal transport on the nanoscale, which is often mediated by interfaces between molecules and their local environment. One aim of the proposal addresses the calculation of thermal conductance in and between large molecules. A second theme focuses on the computation of thermal transport in nanoporous materials, in particular nanoporous glassy materials adopted as highly electronically insulating materials in integrated circuits. A third aim of the proposal concerns the calculation of response times of local probes of energy transport in large molecules, in particular proteins, peptides and molecular chains.