Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.

@article{Cawkwell2015ExtendedLB,
  title={Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene.},
  author={Marc J Cawkwell and Anders M. N. Niklasson and Dana M. Dattelbaum},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 6},
  pages={064512}
}
The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules… CONTINUE READING