Begell House Inc.
International Journal of Energetic Materials and Chemical Propulsion
IJEMCP
2150-766X
15
2
2016
NOVEL APPROACH TO MAKE HUGONIOT PREDICTIONS: QUANTUM MECHANICS/MOLECULAR DYNAMICS CALCULATIONS
89-111
10.1615/IntJEnergeticMaterialsChemProp.2015014109
Mounir
Jaidann
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Hakima
Abou-Rachid
Defence Research & Development Canada – Valcartier
Amal
Bouamoul
Defence Research and Development Canada, 2459 de la Bravoure Road, Quebec G3J1X5, Canada
Josee
Brisson
Département de Chimie, CERMA (Centre de Recherche sur les Matériaux Avancés) and CQMF (Centre Québécois sur les Matériaux Fonctionnels), Faculté des Sciences et de Génie, Université Laval, Québec, Canada G1V 0A6
Hugoniot
Chapman-Jouguet
quantum mechanics
energetic materials
molecular dynamics
Politzer
This paper proposes a novel approach to predict Hugoniot properties to characterize explosives materials. The originality and uniqueness of the approach consists in using together quantum mechanics, molecular dynamics calculations combined with known analytical methods. Indeed, four highly experimentally characterized energetic materials, cyclotrimethylenetrinitramine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), pentaerythritol tetranitrate (PETN) and triaminotrinitrobenzene (TATB), were investigated using quantum mechanics calculations and analytical methods. Using the pressure p and the ratio of specific densities v/v0, the p-v Hugoniot diagrams were obtained. Detonation velocities D were determined and used to define the Raleigh line. For the four compounds, the ratio of specific heats γ, a value between 2 and 3, was obtained. The γ effect, in terms of sensitivity and importance, was demonstrated. At the Chapman−Jouguet (CJ) state, the parameters (shock, particle and detonation velocities, CJ pressure and density, ratio of specific heats, and Hugoniot diagrams) were predicted and all compared quite well with the published experimental data. Moreover, molecular dynamics simulations were carried out to obtain the compression p-v diagrams. Using the isothermal-isobaric ensemble (NPT), molecular dynamics simulations were conducted at various pressures ranging from 2 to 40 GPa with progressive increments of 2 GPa. The Rankine−Hugoniot jump conditions were considered, and the associated shock speed Us and particle velocity up for each pressure p and relative volumetric change v/v0 were calculated. The simulations showed that a linear behavior exists between Us and up for the four explosives investigated.
LASER-INDUCED DECOMPOSITION OF [CO(NH3 )5 (CN5 O2 )](CLO4 )2
113-122
10.1615/IntJEnergeticMaterialsChemProp.2015015443
Andrey S.
Tverjanovich
Department of Chemistry, St. Petersburg State University, St. Petersburg, 198504 Russia
G. O.
Abdrashitovh
Department of Chemistry, St. Petersburg State University, St. Petersburg, 198504 Russia
A. O.
Averyanovh
Department of Chemistry, St. Petersburg State University, St. Petersburg, 198504 Russia
M. A.
Ilyshinh
St. Petersburg State Institute of Technology (Technical University), Moskovskii pr. 26, St. Petersburg, 190013 Russia
A. V.
Smirnovh
St. Petersburg State Institute of Technology (Technical University), Moskovskii pr. 26, St. Petersburg, 190013 Russia
Yu. S.
Tveryanovich
Department of Chemistry, St. Petersburg State University, St. Petersburg, 198504 Russia
NCP
laser-induced dissociation
coordination compound of Co
Dissociation of water solution of (5-nitrotetrazolato-N2)pentaaminecobalt(III) perchlorate (NCP) under laser irradiation with 355 nm wavelength was investigated by IR and Raman spectroscopy and energy-dispersive spectroscopy analysis. This light energy is in resonance with d-d transitions (1A1g → 1T2g) of Co3+ cations. Condensed products of such dissociation mainly consist of Co3 O4, CoOOH, perchlorate anions, and possibly nitrotetrazolate anions, which differ from the products at conventional thermal decomposition.
BULK CATALYST FOR NITROUS OXIDE DECOMPOSITION IN SPACE THRUSTERS
123-130
10.1615/IntJEnergeticMaterialsChemProp.2015014682
Sayuri
Okamoto
Combustion and Propulsion Laboratory, National Space Research Institute, Cachoeira Paulista, SP, 12630-000, Brazil
Luis Gustavo Ferroni
Pereira
Department of Engineering, Federal University of Lavras (UFLA), Lavras, MG,
37200-000, Brazil
Leandro José
Maschio
Combustion and Propulsion Laboratory, National Institute for Space Research,
Cachoeira Paulista, SP, 12630-000, Brazil
Andre Navarro
de Miranda
Material Engineering Department, University of Sao Paulo, Lorena, SP
Ricardo
Vieira
Combustion and Propulsion Laboratory, National Institute for Space Research,
Cachoeira Paulista, SP, 12630-000, Brazil
mixed oxides
bulk catalysts
N2O decomposition
thruster
Cobalt, manganese, and aluminum oxide−based bulk catalysts for decomposition of nitrous oxide (N2O) in space thrusters were prepared by the coprecipitation method. Nitrate solutions of cobalt, manganese, and aluminum were coprecipitated in a K2CO3 solution at 298 K, with pH adjusted to 10 by adding a KOH solution. The product was filtered, washed, dried, extruded, and calcined at 1173 K. The catalyst performances were evaluated in N2O decomposition using a 2 N thruster, and the experimental results were compared to theoretical values. In addition, the performances of the bulk catalysts was compared to those of the conventional catalyst (5% Rh2O3/Al2O3) for N2O decomposition.
PREPARATION AND CHARACTERIZATION OF HMX/GAP-ETPE NANOCOMPOSITES
131-140
10.1615/IntJEnergeticMaterialsChemProp.2015015577
Hequn
Li
School of Chemical and Environmental Engineering, North University of China, Taiyuan, Shanxi 030051, P.R. China
Chongwei
An
School of Chemical and Environmental Engineering, North University of China, Taiyuan, Shanxi 030051, P.R. China
Mengyuan
Du
Shanxi Lu'an Mining (Group) Co., Ltd., Changzhi, Shanxi 046000, P.R. China
Baoyun
Ye
School of Chemical and Environmental Engineering, North University of China, Taiyuan, Shanxi 030051, P.R. China
Jing-Yu
Wang
School of Chemical and Environmental Engineering, North University of China, Taiyuan, Shanxi 030051, P.R. China
HMX
ETPE
nanocomposites
spray drying
impact sensitivity
thermal decomposition
An energetic thermoplastic elastomer (ETPE) was synthesized by glycidyl azide polymer (GAP), Diphenyl-methane-diisocyanate (MDI), and 1,4-butanediol (BDO). With GAP-ETPE as the binder, cyclotetramethylene tetranitramine (HMX)-based nanocomposites were prepared from their cosolution by spray drying. The particle size and morphology of explosive samples were characterized by scanning electron and transmission electron microscopy. The crystal ingredients of the explosive samples were identified by X-ray diffraction. The impact sensitivity and thermal decomposition properties of these samples were also tested and analyzed. The results show that the HMX/GAP-ETPE microparticles are spherical in shape and range from 0.5 to 3 µm in size. Within them microparticles, β-HMX particles uniformly and discretely disperse in GAP-ETPE binders with the particle size ranging from 50 to 200 nm. The nanocomposite particles exhibit considerably low impact sensitivity, meaning that its drop height is 64.9 cm, which increases by 45.3 cm when compared with raw HMX. Moreover, the nanocomposites are easy to decompose under the thermal stimulus because the exothermic decomposition peak temperature decreases to about 6°C at the same heating rate and apparent activation energy decreases to 11.36 kJ/mol, when compared with the raw HMX. When the decomposition starts, HMX/GAP-ETPE nanocomposites have a higher reaction rate constant than raw HMX at the same temperature.
EXPERIMENTAL CHARACTERIZATION OF THE MULTIAXIAL FAILURE OF A PLASTIC-BONDED EXPLOSIVE
141-165
10.1615/IntJEnergeticMaterialsChemProp.2016013662
Didier
Picart
CEA, DAM Le Ripault, F-37260 Monts, France
C.
Pompon
CEA, DAM, Le Ripault, F-37260 Monts, France
experiments
failure
granular material
This paper presents the results of a study on the multiaxial behavior of a high explosive. Measurements were obtained using biaxial tension, tension, and compression loadings; three-point bend, shear, and diametral compression tests; and a channel-die experiment. Strains were determined by image correlations. A secant elastic constitutive law was used to determine missing out-of plane strains and stresses. Measured and estimated data were then compared to the Rankine and Mohr−Coulomb criteria and a previously published threshold for this material.
STUDY OF HIGH-SPEED INTERACTION PROCESSES BETWEEN FLUOROPOLYMER PROJECTILES AND ALUMINUM AND TITANIUM-BASED TARGETS
167-183
10.1615/IntJEnergeticMaterialsChemProp.2016011162
Evgeny A.
Khmelnikov
Nizhny Tagil Technological Institute (branch) of Ural Federal University, Nizhny Tagil, Russian Federation
A. V.
Styrov
Nizhny Tagil Technological Institute (branch) of Ural Federal University, Nizhny Tagil, Russian Federation
N. S.
Kravchenko
Nizhny Tagil Technological Institute (branch) of Ural Federal University, Nizhny Tagil, Russian Federation
K. V.
Smagin
Ural Federal University, Nizhny Tagil, Russia, 622000
V. L.
Rudenko
Federal State Enterprise "Nizhny Tagil Institute of Metal Testing", Nizhny Tagil, Russian Federation
S. S.
Sokolov
All-Russian Scientific Research Institute of Experimental Physics, Sarov, Russian Federation
A. V.
Svidinsky
All-Russian Scientific Research Institute of Experimental Physics, Sarov, Russian Federation
reactive materials
fluoroplast
high-speed strain
interaction with aluminum and titanium alloys
numerical modeling
The results of experiments and numerical modeling of fluoropolymer projectile penetration processes into aluminum-based targets are presented in this paper. The analysis of mathematical models of the elastoplastic projectile interaction with a target is examined, in which consideration of additional energy released during the interaction of fluoropolymer with aluminum was not taken into account. The energy fraction is determined, which is spent effectively on the increase in the volume of the cavity. This paper gives a comparison of the experimental results and the calculations on penetration of combined and inert projectiles.