title: Shock waves in high-energy materials: the initial chemical events in nitramine RDX.
abstract: We extend the reactive force field ReaxFF to describe the high energy nitramine RDX and use it with molecular dynamics (MD) to study its shock-induced chemistry. We studied shock propagation via nonequilibrium MD simulations at various collision velocities. We find that for high impact velocities (>6 km/s) the RDX molecules decompose and react to form a variety of small molecules in very short time scales (<3 ps). These products are consistent with those found experimentally at longer times. For lower velocities only NO2 is formed, also in agreement with experiments.
authors.affiliation: Materials and Process Simulation Center, Beckman Institute (139-74), California Institute of Technology, Pasadena, CA 91125, USA.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Strachan
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Debashis
authors.initials: D
authors.lastname: Chakraborty
authors.forename: Siddharth
authors.initials: S
authors.lastname: Dasgupta
authors.forename: William A
authors.initials: WA
authors.lastname: Goddard
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D009578:Nitrobenzenes / Q000737:chemistry*; D009585:Nitrogen Dioxide / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D000814:Aniline Compounds; D009578:Nitrobenzenes; C015384:nitramine; D009585:Nitrogen Dioxide