Boundary Conditions for Non-Equilibrium Molecular Dynamics Simulation

Friday, July 27, 2007 - 11:00am - 11:20am
EE/CS 3-180
Xiantao Li (The Pennsylvania State University)
Non-equilibrium molecular dynamics simulations, such as crack propagaion
in solids, requires realistic boundary conditions to guarantee the
accuracy of the computation. In this talk, exact boundary conditions will
be derived using a dimension reduction technique. I will also discuss
practical implementations under this framework.