Simulating thermal transport and dissipation: from 2D materials to hydrogen-bonded liquids

Seminar | March 10 | 2-4 p.m. | 100F Hildebrand Hall

 Davide Donadio

 College of Chemistry

The analytical theory of heat dates back to the Fourier in the 1800s, but thermal transport in nanoscale and molecular systems still poses major fundamental challenges. For example the very nature of heat transport in low-dimensional systems is matter of intense debate, as it is even unclear whether in nanostructures transport is properly described by Fourier law.
In this talk I will address some of the main questions concerning finite thermal conductivity in 2D materials, the transition between ballistic and diffusive regime and the effect of surface disorder on thermal conductivity. The insight obtained through molecular simulations paves the way to the realization of improved thermoelectric materials and nanophononic devices, such as thermal switches, amplifiers and rectifiers.
Finally I will address the case of energy relaxation in molecular liquids, and discuss how heat dissipation entangles to molecular energy relaxation in pump-probe experiments.