Thermal Boundary Conditions for Molecular Dynamics Simulations

Friday, July 27, 2007 - 3:20pm - 3:40pm
EE/CS 3-180
Simon Gill (University of Leicester)
A method for applying transient thermal boundary conditions to a
molecular dynamics simulation is presented. The Kapitza effect at the
boundaries is avoided by a diffuse feedback-controlled buffer zone. It
is shown that this technique can be extended to provide a simple
interface for coupling between concurrent atomistic and continuum
simulations for ballistic heat transport.