Shock decomposition of nitromethane

Hablot, O.; Soulard, L.
April 2000
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p857
Academic Journal
The reaction mechanisms occuring in the shock front vicinity are decisive for ignition of energetic compounds, so we decided to study the initial steps of the shock decomposition of nitromethane. The reaction pathways are calculated using ab initio quantum chemistry methods with wich we explore unimolecular reactions. The potential energy surface (P.E.S.) resulting from these calculations are introduced in a classical molecular dynamics code wich is used to propate a shock in a material. Two cases are considered: The first one at a pressure near ignition pressure (6.2 GPa) and the second a higher pressure (23 and 73 GPa). The results indicate that no or few one order decomposition unfold in the shock front vicinity (during the simulation time in order of 10[SUP-12]s). Therefore, we perform thermal decomposition simulation to separate temperature and pressure effects.


Related Articles

  • Shock Polar Calculation of Inert Nitromethane by Molecular Dynamics Simulation. Soulard, Laurent // AIP Conference Proceedings;2002, Vol. 620 Issue 1, p173 

    In the previous SCCM meeting (1999), we have shown that Gauss'mechanics provides a very efficient method to evaluate the Hugoniot by purely classical molecular dynamics simulation. In this talk, we present an application of this method to a simple but realistic explosive, the nitromethane. In a...

  • Potential energy surface for unimolecular dissociation and rearrangement reactions of the ground electronic state of HFCO. Kamiya, Kenshu; Morokuma, Keiji // Journal of Chemical Physics;6/1/1991, Vol. 94 Issue 11, p7287 

    The potential energy surface of the HFCO molecule in its electronic ground state has been investigated with ab initio method, at levels up to MP4(SDTQ)/6-311G**//MP2/6-31G*. At the highest level, the barrier height for molecular dissociation (HFCO→HF+CO) was calculated to be 46.9 kcal/mol...

  • Quasiclassical trajectory study of the dynamics of the H+N[sub 2]O reaction on a new potential energy surface. Castillo, J. F.; Collins, M. A.; Aoiz, F. J.; Bañares, L. // Journal of Chemical Physics;4/22/2003, Vol. 118 Issue 16, p7303 

    A new ab initio potential energy surface (PES) for the H+N[sub 2]O→OH+N[sub 2] reaction has been constructed using the GR OW package of Collins and co-workers. The ab initio calculations have been done using the Becke three-parameter nonlocal exchange functional with the nonlocal...

  • Ab initio ground potential energy surface and quasiclassical trajectory study of the... Gonzalez, Miguel; Hernando, Jordi; Banos, Irene; Sayos, R. // Journal of Chemical Physics;11/15/1999, Vol. 111 Issue 19, p8913 

    Discusses the ab initio study of the ground potential energy surface (PES) and quasiclassical trajectory of the oxygen atom reaction dynamics using the second and fourth order Moller-Plesset methods with a large basis set. Analysis of the microscopic reaction mechanism; Root-mean-square...

  • Efficient potential energy surfaces from partially filled ab initio data over arbitrarily shaped regions. Hollebeek, Timothy; Ho, Tak-San; Rabitz, Herschel // Journal of Chemical Physics;3/1/2001, Vol. 114 Issue 9 

    The reproducing kernel Hilbert space (RKHS) method has been previously shown to be accurate and efficient in the construction of potential energy surfaces (PES) by interpolating fully gridded high level ab initio data. This paper extends the RKHS method to handle partially filled data calculated...

  • Hyperspherical coordinates for molecular dynamics by the method of trees and the mapping of potential energy surfaces for triatomic systems. Aquilanti, Vincenzo; Cavalli, Simonetta; Grossi, Gaia // Journal of Chemical Physics;8/1/1986, Vol. 85 Issue 3, p1362 

    Some results on hyperspherical coordinates and harmonics for the representation of the many-body problem are presented, extensive use being made of the method of trees. Properties of these trees are examined: a lemma on the simplification of trees possessing a particular symmetry is proven, and...

  • Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration... Thompson, Keiran; Martinez, Todd J. // Journal of Chemical Physics;1/15/1999, Vol. 110 Issue 3, p1376 

    Presents an approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. Extension of the domain of applicability of ab initio molecular dynamics; Demonstration of the concept.

  • Dynamic reaction paths and rates through importance-sampled stochastic dynamics. Zuckerman, Daniel M.; Woolf, Thomas B. // Journal of Chemical Physics;12/1/1999, Vol. 111 Issue 21, p9475 

    Studies the dynamic reaction paths and rates of two-dimensional Muller-Brown potential surface through importance-sampled stochastic dynamics. Importance sampling in stochastic simulation; Basic importance-sampled averages; Transition-path averages; Generation of the sample ensemble trajectories.

  • Molecular dynamics simulations of Si etching by energetic CF... Abrams, Cameron F.; Graves, David B. // Journal of Applied Physics;12/1/1999, Vol. 86 Issue 11, p5938 

    Provides information on a study which reported the development of a Tersoff-type empirical interatomic potential energy function (PEF) for the silicon-carbon-flourine (Si-C-F) system. Description of the Si-C-F potential; Description of the simulation techniques; Number density depth profiles of...


Read the Article


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

Try another library?
Sign out of this library

Other Topics