Comparative analysis of the data on shocked benzene properties obtained in MD simulations with different interatomic potentials

Abstract

We present the results of reactive MD simulations of shock loading of liquid benzene. The Hugoniot of benzene was calculated with the Hugoniostat technique in the pressure range 0-100 GPa. The AIREBO potential was used as the model of interatomic interactions. Obtained results were compared with the experimental ones and with simulation results obtained early with the ReaxFF. The questions under investigation are the kinetics of polymerization at moderate pressures (10-20 GPa) and the kinetics of carbon clustersing at high pressures (>40 GPa). The AIREBO was tested from the point of view of minimal model adequately reproducing the properties of shock compressed hydrocarbons. © 2012 American Institute of Physics.