Atomic-Level Characterization of Initiation and Behavior through Direct Quantum Mechanical Simulations of Shocked or Thermally-Initiated Nano-clusters

We have benchmarked the quantum mechanical molecular dynamics (MD) code CP2K for systems of several sizes for different numbers of cores, and found that recent advances in algorithms have increased the code's performance, but decreased the scalability for a given system. The performance gains significantly outweigh the loss of scalability allowing us to increase our simulation through-put. We have started simulations on thermally-shocked nanodiamonds at various temperatures. We have also begun simulations of nanodiamonds colliding in an oxygen environment. We expect both sets of simulations to be completed this fiscal year.