Tight-binding molecular dynamics of shock waves in hydrocarbons

Kress, J. D.; Bickham, S. R.; Collins, L. A.; Holian, B. L.; Goedecker, S.
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p381
Academic Journal
The behavior of shock-compressed methane, benzene, and polyethylene at high temperatures and pressures is studied using non-equilibrium molecular dynamics and linear-scaling tight-binding electronic structure theory. The quantum mechanical tight-binding description provides a reasonable model to study the dynamics of dissociating hydrocarbons (making and breaking of chemical bonds) at high temperatures and pressures. The shock Hugoniots, calculated directly from the simulations without predetermining the equation of state, are compared with experiment. For certain piston velocities, a chemical dissociation wave evolves behind the compressive shock front. For all three hydrocarbons considered, the dissociation region contains molecular hydrogen formed from atomic hydrogen released from broken C-H bonds.


Related Articles

  • Molecular Dynamics Study of Shock-Induced Chemistry in Anthracene. Elert, M. L.; Zybin, S. V.; White, C. T. // AIP Conference Proceedings;2004, Vol. 706 Issue 1, p323 

    Molecular dynamics simulations employing a reactive empirical bond-order (REBO) potential are used to investigate shock-induced chemical reactions in anthracene. Previous studies have shown that the dominant shock-induced reaction for smaller unsaturated hydrocarbons is polymerization, but...

  • SHOCK COMPRESSION OF HYDROCARBON POLYMER FOAM USING MOLECULAR DYNAMICS. Lane, J. Matthew D.; Grest, Gary S.; Thompson, Aidan P.; Cochrane, Kyle R.; Desjarlais, Michael P.; Mattsson, Thomas R. // AIP Conference Proceedings;2012, Vol. 1426 Issue 1, p1435 

    Organic polymers and nanocomposites are increasingly being subjected to extreme environments. Molecular-scale modeling of these materials offers insight into failure mechanisms and response. In previously published work, we used classical molecular dynamics (MD) and density functional theory...

  • SELF-CONSISTENT TIGHT-BINDING MOLECULAR DYNAMICS SIMULATIONS OF SHOCK-INDUCED REACTIONS IN HYDROCARBONS. Cawkwell, M. J.; Sanville, E. J.; Mniszewski, S. M.; Niklasson, A. M. N. // AIP Conference Proceedings;2012, Vol. 1426 Issue 1, p1295 

    A series of reactive molecular dynamics (MD) simulations of the shock compression of liquid ethane and ethene have been performed using a self-consistent tight-binding (SC-TB) model for hydrocarbons. We employ a recursive purification algorithm for the computation of the density matrix that...

  • Continuum predictions from molecular dynamics simulations: Shock waves. Root, Seth; Hardy, Robert J.; Swanson, David R. // Journal of Chemical Physics;2/15/2003, Vol. 118 Issue 7, p3161 

    Techniques are investigated for obtaining continuously distributed local properties from the positions and velocities of constituent atoms. A localization function is used to calculate the local density, temperature, and velocity from the results of molecular dynamics simulations of shock waves...

  • Molecular dynamics observed 60 ps behind a solid-state shock front. Lee, I-Yin Sandy; Hill, Jeffrey R.; Suzuki, Honoh; Dlott, Dana D.; Baer, Bruce J.; Chronister, Eric L. // Journal of Chemical Physics;11/15/1995, Vol. 103 Issue 19, p8313 

    Microfabricated monolithic shock target arrays with embedded thin layers of dye-doped polymer films, termed optical nanogauges, are used to measure the velocity and pressure (Us=3.5 km/s; P=2.1 GPa) of picosecond-laser-driven shock waves in polymers. The 60 (±20) ps rise time of absorbance...

  • Large-Scale Molecular Dynamics Simulations of Shock Waves in Laves Crystals and Icosahedral Quasicrystals. Roth, Johannes // AIP Conference Proceedings;2002, Vol. 620 Issue 1, p378 

    Quasicrystals and ordinary crystals both possess long-range translational order. But quasicrystals are aperiodic since their symmetry is non-crystallographic. The aim of this project is to study the behavior of shock waves in periodic and aperiodic structures and to compare the results. The...

  • Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation. Stegaĭlov, V. V.; Yanilkin, A. V. // Journal of Experimental & Theoretical Physics;Jul2007, Vol. 104 Issue 6, p928 

    The molecular dynamics method is used to simulate shock-wave propagation in the [100] direction of a single-crystal bcc iron target in order to study structural transformations in compression and rarefaction waves and the mechanisms of spall fracture. The specific features of structural...

  • Shock wave structure in dense gases. Zhakhovskii, V. V.; Nishihara, K.; Anisimov, S. I. // JETP Letters;7/25/97, Vol. 66 Issue 2, p99 

    The internal structure of a shock wave front in a gas is studied by molecular dynamics (MD) simulation. A new approach to MD shock simulation is used, which enables one to consider a stationary shock front at rest and radically improves the quality of simulation. The profiles of flow variables...

  • Vibrational relaxation, dissociation, and dissociation incubation times in norbornene. Kiefer, J. H.; Kumaran, S. S.; Sundaram, S. // Journal of Chemical Physics;9/1/1993, Vol. 99 Issue 5, p3531 

    Shock waves in norbornene (bicyclo [2,2,1] hept-2-ene, C7H10)–krypton mixtures have been examined with the laser-schlieren technique over the very wide range of conditions, 542–1480 K, and 34–416 Torr in 0.5%, 2%, and 4% C7H10. The experiments exhibit both vibrational...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics