title: Coupled thermal and electromagnetic induced decomposition in the molecular explosive αHMX; a reactive molecular dynamics study.
abstract: We use molecular dynamics simulations with the reactive potential ReaxFF to investigate the initial reactions and subsequent decomposition in the high-energy-density material α-HMX excited thermally and via electric fields at various frequencies. We focus on the role of insult type and strength on the energy increase for initial decomposition and onset of exothermic chemistry. We find both of these energies increase with the increasing rate of energy input and plateau as the processes become athermal for high loading rates. We also find that the energy increase required for exothermic reactions and, to a lesser extent, that for initial chemical reactions depend on the insult type. Decomposition can be induced with relatively weak insults if the appropriate modes are targeted but increasing anharmonicities during heating lead to fast energy transfer and equilibration between modes that limit the effect of loading type.
authors.affiliation: School of Materials Engineering and Birck Nanotechnology Center, Purdue University , West Lafayette, Indiana 47907, United States.
authors.forename: Mitchell A
authors.initials: MA
authors.lastname: Wood
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Alejandro
authors.initials: A
authors.lastname: Strachan