There's a group here at USC doing molecular dynamics simulations of pretty large systems...I don't know everything they're doing, but last year I watched some guy's simulation of cracks forming in a solid crystal.
Stat mech is very useful for these kinds of things, so you can calculate temperature, pressure, etc. Or more precisely, so you can specify what temperature and pressure, etc., you want to simulate; then you can investigate the behavior of materials under different conditions.