Molecular dynamics simulation of the shock-induced decomposition of liquid benzene using a newly developped reactive interatomic potential for hydrocarbons.

We present the application of a newly developped reactive empirical potential for hydrocarbons (HCs), the Long-range Hydrogen Carbon Bond Order Potential (LCHBOP), to the shock-induced decomposition of liquid benzene. The LCHBOP model derives from the pure carbon LCBOPII potential (Los et al., PRB 72, 214102 [2005]) and is designed to povide an optimally accurate description of any hydrocarbon system accessible at conditions up to very high temperature (10000 K) and pressure (200 GPa), thus enabling realistic simulation of phase transformations within a wide (P,T)-domain. As a versatile model, LCHBOP is built to give correct trends in the structural and energetic properties for lattice structures, as well as fluid and molecular phases, using both experimental and DFT training data. The simulations are run with the ExaStamp HPC molecular dynamics code developped at CEA, in which this potential has been implemented. After a short focus on the capabilities of the potential for various CH systems, we will present a comparison of our simulation shock data, including direct shock and Hugoniostat approaches, to the available experimental and computational results. A particular focus will be provided on the impact of shock strength on the decomposition paths and kinetics.