A HYBRID MONTE CARLO METHOD FOR EQUILIBRIUM EQUATION OF STAE OF DETONATION PRODUCTS

MONTE CARLO SIMULATION METHODS Benchmark for perturbation theory methods NPT, NVT - single species or fixed composition mixture Gibbs ensemble - phase separation N,PT - chemical equilibrium: fluid only Hybrid Monte Car1.0 Method - extension of N,PT solid carbon +. chemical equilibrium + phase separation 'Real' explosives - calculate final EOS directly any potential is easy equilibrium surface chemistry of carbon clusters benchmark on whole, not just part higher level quantum energy - sample from lower level distribution