Detonation Mechanism Research Articles

No double detonations but core carbon ignitions in high-resolution, grid-based simulations of binary white dwarf mergers

We study the violent phase of the merger of massive binary white dwarf systems. Our aim is to characterize the conditions for explosive burning to occur, and identify a possible explosion mechanism of Type Ia supernovae. The primary components of our model systems are carbon-oxygen (C/O) white dwarfs, while the secondaries are made either of C/O or of pure helium. We account for tidal effects in the initial conditions in a self-consistent way, and consider initially well-separated systems with slow inspiral rates. We study the merger evolution using an adaptive mesh refinement, reactive, Eulerian code in three dimensions, assuming symmetry across the orbital plane. We use a co-rotating reference frame to minimize the effects of numerical diffusion, and solve for self-gravity using a multi-grid approach. We find a novel detonation mechanism in C/O mergers with massive primaries. Here the detonation occurs in the primary's core and relies on the combined action of tidal heating, accretion heating, and self-heating due to nuclear burning. The exploding structure is compositionally stratified, with a reverse shock formed at the surface of the dense ejecta. The existence of such a shock has not been reported elsewhere. The explosion energy ($1.6\times 10^{51}$ erg) and $^{56}$Ni mass (0.86 M$_\odot$) are consistent with a SN Ia at the bright end of the luminosity distribution, with an approximated decline rate of $\Delta m_{15}(B)\approx 0.99$. Our study does not support double-detonation scenarios in the case of a system with a 0.6 M$_\odot$ helium secondary and a 0.9 M$_\odot$ primary. Although the accreted helium detonates, it fails to ignite carbon at the base of the boundary layer or in the primary's core.

Morphological Variations of Explosive Residue Particles and Implications for Understanding Detonation Mechanisms.

The possibility of recovering undetonated explosive residues following detonation events is well-known; however, the morphology and chemical identity of these condensed phase postblast particles remains undetermined. An understanding of the postblast explosive particle morphology would provide vital information during forensic examinations, allowing rapid initial indication of the explosive material to be microscopically determined prior to any chemical analyses and thereby saving time and resources at the crucial stage of an investigation. In this study, condensed phase particles collected from around the detonations of aluminized ammonium nitrate and RDX-based explosive charges were collected in a novel manner utilizing SEM stubs. By incorporating the use of a focused ion beam during analysis, for the first time it is possible to determine that such particles have characteristic shapes, sizes, and internal structures depending on the explosive and the distance from the detonation at which the particles are recovered. Spheroidal particles (10-210 μm) with microsurface features recovered following inorganic charge detonations were dissimilar to the irregularly shaped particles (5-100 μm) recovered following organic charge firings. Confirmatory analysis to conclude that the particles were indeed explosive included HPLC-MS, Raman spectroscopy, and mega-electron volt-secondary ionization mass spectrometry. These results may impact not only forensic investigations but also the theoretical constructs that govern detonation theory by indicating the potential mechanisms by which these particles survive and how they vary between the different explosive types.

TYPE Ia SUPERNOVAE: CAN CORIOLIS FORCE BREAK THE SYMMETRY OF THE GRAVITATIONAL CONFINED DETONATION EXPLOSION MECHANISM?

ABSTRACT Currently the number of models aimed at explaining the phenomena of type Ia supernovae is high and distinguishing between them is a must. In this work we explore the influence of rotation on the evolution of the nuclear flame that drives the explosion in the so-called gravitational confined detonation models. Assuming that the flame starts in a pointlike region slightly above the center of the white dwarf (WD) and adding a moderate amount of angular velocity to the star we follow the evolution of the deflagration using a smoothed particle hydrodynamics code. We find that the results are very dependent on the angle between the rotational axis and the line connecting the initial bubble of burned material with the center of the WD at the moment of ignition. The impact of rotation is larger for angles close to 90° because the Coriolis force on a floating element of fluid is maximum and its principal effect is to break the symmetry of the deflagration. Such symmetry breaking weakens the convergence of the nuclear flame at the antipodes of the initial ignition volume, changing the environmental conditions around the convergence region with respect to non-rotating models. These changes seem to disfavor the emergence of a detonation in the compressed volume at the antipodes and may compromise the viability of the so-called gravitational confined detonation mechanism.

Predicting Trigger Bonds in Explosive Materials through Wiberg Bond Index Analysis.

Understanding the explosive decomposition pathways of high-energy-density materials (HEDMs) is important for developing compounds with improved properties. Rapid reaction rates make the detonation mechanisms of HEDMs difficult to understand, so computational tools are used to predict trigger bonds-weak bonds that break, leading to detonation. Wiberg bond indices (WBIs) have been used to compare bond densities in HEDMs to reference molecules to provide a relative scale for the bond strength to predict the activated bonds most likely to break to trigger an explosion. This analysis confirms that X-NO2 (X=N,C,O) bonds are trigger linkages in common HEDMs such as TNT, RDX and PETN, consistent with previous experimental and theoretical studies. Calculations on a small test set of substituted tetrazoles show that the assignment of the trigger bond depends upon the functionality of the material and that the relative weakening of the bond correlates with experimental impact sensitivities.

Detonation Mechanism in Double Vertical Explosive Welding of Stainless Steel/Steel

One-dimensional detonation model and two-dimensional P-M (Prandtl-Meyer) expanding model of double vertical explosive welding were established. A one-dimensional formula of flyer plate velocity was obtained and the bending angle curve representing flying attitude of flyer plate in double vertical was deduced as well. Compared with single parallel explosive welding, the double vertical explosive welding combines two cladding plates in one explosion. Due to closed charging structure, the influence of rarefaction wave on the plate's surface in double vertical explosive welding is eliminated and explosion loading time and displacement are increased, resulting in the increase of flyer velocity and energy utilization rate by 1.3 times to 1.6 times in different mass ratios. The analysis of microstructure in bonding zone of double vertical cladding plate under traditional charging shows that there is a clear over-melting near the interface, which is in line with the conclusion of detonation mechanism.

The mechanism of small-gas detonation in mechanically activated low-density powder mixtures

A mechanism of supersonic propagation of the energy-release wave in mechanically activated small-gas explosive powder mixtures is proposed. It is shown that, under certain conditions, this process exhibits all the signs of detonation and should be recognized as a kind of thereof. On the other hand, this kind of detonation is fundamentally different from classical detonation, e.g., in gases. Instead of a shock wave, the powder mixture features propagation of a compression wave, in which the powder exhibits densification due to the mutual displacement of particles rather than contraction of the particle material. A chemical reaction is initiated by the mutual friction of particles in the compression wave.

High resolution numerical simulation of triple point collision and origin of unburned gas pockets in turbulent detonations

A key issue in pulse detonation engine development is better understanding of the detonation structure and its propagation mechanism. Thus, in the present work the turbulent structure of an irregular detonation is studied through very high resolution numerical simulations of 600 points per half reaction length. The aim is to explore the nature of the transverse waves during the collision and reflection processes of the triple point with the channel walls. Consequently the formation and consumption mechanism of unreacted gas pockets is studied. Results show that the triple point and the transverse wave collide simultaneously with the wall. The strong transverse wave switches from a primary triple point before collision to a new one after reflection. Due to simultaneous interaction of the triple point and the transverse wave with the wall in the second half of the detonation cell, a larger high-pressurised region appears on the wall. During the reflection the reaction zone detaches from the shock front and produces a pocket of unburned gas. Three mechanisms found to be of significance in the re-initiation mechanism of detonation at the end of the detonation cell; i: energy resealed via consumption of unburned pockets by turbulent mixing ii: compression waves arise due to collision of the triple point on the wall which helps the shock to jump abruptly to an overdriven detonation iii: drastic growth of the Richtmyer–Meshkov instability causing a part of the front to accelerate with respect to the neighbouring portions.

LES study of deflagration to detonation mechanisms in a downsized spark ignition engine

Using 15 LES cycles of a high load/low speed spark ignition engine operating point, two different fresh gases autoignition regimes called knock and super-knock are analyzed. A direct “a posteriori” analysis of pressure waves and autoignition heat release observed in LES is proposed. It reveals that low to moderate knock intensity, corresponding to late spark timings (ST) is characterized by one or several random autoignition (AI) spots which consume the surrounding fresh gases without coupling with the AI heat release. On the contrary, the highest knock intensities correspond to what is usually called super-knock, a very intense knock observed under pre-ignition conditions or for very early ST, as done in this study. LES shows that the pressure waves generated by one or a couple of AI spots are strong enough to induce locally a strong fresh gases temperature increase leading itself to a substantial decrease of the AI delay. This allows to generate a coupling between the pressure wave and the AI reaction rate which reinforce each other, leading to maximum pressures and propagation speeds close to those of a detonation. These results therefore strongly support the hypothesis proposed in the literature that super-knock is characterized by a deflagration to detonation transition (DDT). An “a priori” analysis is also performed thanks to the use of a local detonation indicator based on Bradley’s DDT diagram. It is shown that this tool not only predicts the change of combustion regime as a function of the ST, but it also roughly succeeds in predicting the location and time of appearance of the DDT in the chamber. Unfortunately, the first AI spot is not always responsible for the DDT, implying that using cold flow LES to calculate the detonation indicator instead of a reacting LES as proposed here, would lead to a failure of the indicator in many cases.

Detonation of nanosized explosive: New mechanistic model for nanodiamond formation

While nanodiamonds are synthesized by detonation of microstructured explosives since 50years ago, we developed a novel approach to synthesize these particles by using nanostructured explosives. This new synthesis method leads to novel results not only in the control of the size, but also in the understanding of the nanodiamond synthesis and the detonation mechanisms. The use of explosive particles with size down to 40nm results in the formation of detonation nanodiamonds with a mean size of 2.8nm. In the light of these experiments, a model based on the size of the material involved during the detonation process has been developed to explain the size of the obtained nanodiamond. According to hypotheses based on the number of the nanodiamond nucleation sites, the experimental results are in favor of a decrease in the size of the nanodiamonds formed when the size of the explosive particles used during detonation is decreased.

Mechanism of Nitration reaction and detonation

During World WarII and in the post war period considerable efforts have been made to synthesize powerful explosives. The problem involves detailed understanding of: (a) mechanism of reactions such as nitration involved in synthesis, (b) mechanism of detonation in condensed explosives, and (c) relationship between chemical constitution and brisance of explosives.In this paper these aspects have been discussed. It has been shown that atomic localization energy is a fairly quantitative measure of the reactivity of any position during nitration. It has also been shown that with the use of Lennard- Jones and Devonshire equation of state and Mayer and Careri potential it is possible to predict the detonation velocity of any explosive. In the last section a relationship between chemical constitution velocity of detonation of explosive compounds has been derived.

First principles calculations of solid phase transition of nitromethane

The solid phase transition in crystals prepared from molecular energetic materials under extreme conditions is important for understanding the detonation mechanisms. By applying the first principles density functional calculations, a detailed theoretical study of the lattice parameters and molecular structures, equations of state, densities of state for solid nitromethane is reported. By analyzing the pressure dependence of lattice parameters, a sudden change of the lattice parameters occurs between 10-12 GPa, implying that a transition has taken place. It is also found that the maximum dihedral angle of H-C-N-O has increased from 155.3° to 177.5°, indicating that a rotation of the methyl group from a staggered to an eclipsed conformation occurs in the pressure range 11–12 GPa. Before the phase transition, the intramolecular O … H–C interactions are mainly of hydrogen bonds. After the phase transition, the intramolecular and intermolecular O … H interactions are mainly of the hydrogen bonds. Phase transition also affects the reduced ratio of band gap and the density of state near the Fermi level.

Detonation characteristics of emulsion explosives sensitized by MgH2

Preliminarily results on the reaction mechanism of detonation of composite emulsion explosives sensitized by MgH2, which simultaneously plays the role of an energetic material, are presented. Compared to emulsion explosives sensitized by glass microspheres, emulsion explosives sensitized by magnesium hydride have a different reaction mechanism of detonation. The shock wave overpressure, specific impulse, shock wave energy, and bubble energy are all greatly increased with the use of MgH2, and it is noticeable that the shock wave overpressure and shock wave energy increase by 17% and 24%, respectively. In addition, emulsion explosives sensitized by MgH2 improve significantly in terms of detonation velocity and brisance. These emulsion explosives also meet safety requirements.

Large-scale Parallel Computing for 3D Gaseous Detonation

In numerical simulation of 3D gas detonation, due to the complexity of the computational domain in high resolution numerical computing negative density and pressure often emerge, which leads to blow-ups. In addition, a large number of grids resulting from relative mesh resolution and large-scale computing domain consume tremendous computing resources, which poses another challenge on the numerical simulation. In this paper, the positivity-preserving high order weighted essentially non-oscillatory (WENO) scheme is constructed without destroying the numerical accuracy and stability, and then the high-resolution parallel code is developed on the platform of Message Passing Interface (MPI). It is used to simulate the propagation of detonation wave in the 3D square duct with obstacles. The numerical results show that high-resolution parallel code can effectively simulate the propagation of 3D gas detonation wave in pipe, and the results also show that density and pressure are not negative in the event of diffraction. Therefore, the high-resolution parallel code provides an effective way to explore the new physical mechanism of 3D gas detonation.

FAILED-DETONATION SUPERNOVAE: SUBLUMINOUS LOW-VELOCITY Ia SUPERNOVAE AND THEIR KICKED REMNANT WHITE DWARFS WITH IRON-RICH CORES

Type Ia supernovae (SNe Ia) originate from the thermonuclear explosions of carbon-oxygen (C-O) white dwarfs (WDs). The single-degenerate scenario is a well-explored model of SNe Ia where unstable thermonuclear burning initiates in an accreting, Chandrasekhar-mass WD and forms an advancing flame. By several proposed physical processes the rising, burning material triggers a detonation, which subsequently consumes and unbinds the WD. However, if a detonation is not triggered and the deflagration is too weak to unbind the star, a completely different scenario unfolds. We explore the failure of the Gravitationally-Confined Detonation (GCD) mechanism of SNe Ia, and demonstrate through 2D and 3D simulations the properties of failed-detonation SNe. We show that failed-detonation SNe expel a few 0.1 solar masses of burned and partially-burned material and that a fraction of the material falls back onto the WD, polluting the remnant WD with intermediate-mass and iron-group elements, that likely segregate to the core forming an WD whose core is iron rich. The remaining material is asymmetrically ejected at velocities comparable to the escape velocity from the WD, and in response, the WD is kicked to velocities of a few hundred km/s. These kicks may unbind the binary and eject a runaway/hyper-velocity WD. Although the energy and ejected mass of the failed-detonation SN are a fraction of typical thermonuclear SNe, they are likely to appear as sub-luminous low-velocity SNe Ia. Such failed detonations might therefore explain or are related to the observed branch of peculiar SNe Ia, such as the family of low-velocity sub-luminous SNe (SN 2002cx/SN 2008ha-like SNe).

Conformers of CL-20 Explosive and ab Initio Refinement Using Perturbation Theory: Implications to Detonation Mechanisms

We have identified the major conformers of CL-20 explosive, otherwise known as 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane, more formally known as 2,4,6,8,10,12-hexanitrohexaazatetracyclo[5.5.0.0]-dodecane, via Monte Carlo search in conformational space through molecular mechanics and subsequent quantum mechanical refinement using perturbation theory. Our search produced enough conformers to account for all of the various forms of CL-20 found in crystals. This suggests that our methodology will be useful in studying the conformational landscape of other nitramines. The energy levels of the conformers found are all within 0.25 eV of one another based on MBPT(2)/6-311G(d,p); consequently, without further refinement from a method such as coupled cluster theory, all conformers may reasonably be populated at STP in the gas phase. We also report the harmonic vibrational frequencies of conformers, including the implications on the mechanism of detonation. In particular, we establish that the weakest N-N nitramine of CL-20 is the cyclohexane equatorial nitramine. This preliminary mapping of the conformers of CL-20 makes it possible to study the mechanism of detonation of this explosive rigorously in future work.

THE DETONATION MECHANISM OF THE PULSATIONALLY ASSISTED GRAVITATIONALLY CONFINED DETONATION MODEL OF Type Ia SUPERNOVAE

We describe the detonation mechanism comprising the "Pulsationally Assisted" Gravitationally Confined Detonation (GCD) model of Type Ia supernovae SNe Ia. This model is analogous to the previous GCD model reported in Jordan et al.(2008); however, the chosen initial conditions produce a substantively different detonation mechanism, resulting from a larger energy release during the deflagration phase. The resulting final kinetic energy and nickel-56 yields conform better to observational values than is the case for the "classical" GCD models. In the present class of models, the ignition of a deflagration phase leads to a rising, burning plume of ash. The ash breaks out of the surface of the white dwarf, flows laterally around the star, and converges on the collision region at the antipodal point from where it broke out. The amount of energy released during the deflagration phase is enough to cause the star to rapidly expand, so that when the ash reaches the antipodal point, the surface density is too low to initiate a detonation. Instead, as the ash flows into the collision region (while mixing with surface fuel), the star reaches its maximally expanded state and then contracts. The stellar contraction acts to increase the density of the star, including the density in the collision region. This both raises the temperature and density of the fuel-ash mixture in the collision region and ultimately leads to thermodynamic conditions that are necessary for the Zel'dovich gradient mechanism to produce a detonation. We demonstrate feasibility of this scenario with three 3-dimensional (3D), full star simulations of this model using the FLASH code. We characterized the simulations by the energy released during the deflagration phase, which ranged from 38% to 78% of the white dwarf's binding energy. We show that the necessary conditions for detonation are achieved in all three of the models.

Propagation Mechanism of Cylindrical Cellular Detonation

We investigate the evolution of cylindrical cellular detonation with different instabilities. The numerical results show that with decreasing initial temperature, detonation becomes more unstable and the cells of the cylindrical detonation tend to be irregular. For stable detonation, a divergence of cylindrical detonation cells is formed eventually due to detonation instability resulting from a curved detonation front. For mildly unstable detonation, local overdriven detonation occurs. The detonation cell diverges and its size decreases. For highly unstable detonation, locally driven detonation is more obvious and the front is highly wrinkled. As a result, the diverging cylindrical detonation cell becomes highly irregular.

Transverse wave generation mechanism in rotating detonation

Detonation engines are expected to be included in a number of aerospace thrusters in the future. Several types of detonation engines are currently under examination, including the rotating detonation engine (RDE). Although the RDE has been explored experimentally, its rotating detonation propagation mechanism is not well understood. This paper clarifies the detonation mechanism and dynamics of the RDE by 2D and 3D simulation using compressible Euler equations with a full chemical reaction mechanism of H2/O2 and H2/Air, especially from the triple-point and transverse detonation points of view. A total variation diminishing (TVD) scheme is used for the mixture of H2/Air, and an advection upwind splitting method difference vector (AUSMDV) scheme is used for the mixture of H2/O2. The use of an AUSMDV scheme provides a much clearer detonation structure than does the TVD scheme. We focus on the complex interaction mechanism of the detonation front and burned mixture gases. We found out that at this interaction point, an unreacted gas pocket appears and ignites periodically to generate transverse waves at the detonation front and maintain detonation propagation.

The Molecular Modeling of Detonating and Explosive Processes Based on the Activated Complex Theory

The present paper offers a molecular model of explosive and detonating processes based on the activated complex theory (a transition state theory). It is demonstrated that bond breaking within a molecule of an explosive occurs not simultaneously but successively with the formation of various intermediate complexes. Formal decay schemes of a classical 2, 4, 6-trinitrotoluol explosive are presented, detonation speeds at different temperatures at the detonation wave front are calculated. It is shown that the main factor which influences the speed of a detonating process is the temperature at the detonation wave front. The design 2, 4, 6-trinitrotoluol detonation speed falls within the range of 7 000 – 8 000 m/s that conforms to the experimental value. It is shown that at the temperatures of 4000 – 4500K qualitative and quantitative changes in the detonation mechanism take place. At the detonation wave front it is necessary to mark out limiting stages of the process, i.e. the time of particle (atoms) motion before the activated complex formation and the bond breaking time. The solution of the differential equations system of the kinetics process makes it possible to forecast a quantitative and qualitative composition of explosion products. Research Article International Research Journal of Pure & Applied Chemistry, 2(4): 221-229, 2012 222

Gravitational Wave Emission from the Single-Degenerate Channel of Type Ia Supernovae

The thermonuclear explosion of a C/O white dwarf as a Type Ia supernova (SN Ia) generates a kinetic energy comparable to that released by a massive star during a SN II event. Current observations and theoretical models have established that SNe Ia are asymmetric, and therefore--like SNe II--potential sources of gravitational wave (GW) radiation. We perform the first detailed calculations of the GW emission for a SN Ia of any type within the single-degenerate channel. The gravitationally confined detonation (GCD) mechanism predicts a strongly polarized GW burst in the frequency band around 1 Hz. Third-generation spaceborne GW observatories currently in planning may be able to detect this predicted signal from SNe Ia at distances up to 1 Mpc. If observable, GWs may offer a direct probe into the first few seconds of the SNe Ia detonation.