悬浮RDX炸药粉尘爆轰的数值模拟

用两相流模型对悬浮RDX炸药粉尘爆轰波进行了数值模拟。RDX炸药颗粒在爆轰波阵面后的高温高速气流中加速并升温,颗粒表面发生熔化。参考液滴在高速气流作用下剥离的效应,假设炸药熔化部分在高速气流的作用下发生剥离,破碎成极小的颗粒,瞬时发生分解反应,释放出能量支持爆轰波传播。数值模拟了在不同粒径和浓度的悬浮RDX炸药粉尘中爆轰波的发展与传播过程,得到了爆轰波流场中气-固两相的物理量分布,并确定了爆轰波参数。在较低的RDX粉尘浓度条件下,爆轰波阵面压力的峰值曲线出现振荡。当RDX粉尘浓度在80~150 g/m3时,数值模拟得到的爆轰波阵面压力峰值曲线的振荡是规则的;当RDX粉尘浓度为70 g/m3时,爆轰波阵面压力峰值曲线出现不规则振荡。     

Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation

Mechanical stimuli in energetic materials initiate chemical reactions at shock fronts prior to detonation. Shock sensitivity measurements provide widely varying results, and quantum-mechanical calculations are unable to handle systems large enough to describe shock structure. Recent developments in reactive force-field molecular dynamics (ReaxFF-MD) combined with advances in parallel computing have paved the way to accurately simulate reaction pathways along with the structure of shock fronts. Our multimillion-atom ReaxFF-MD simulations of l,3,5-trinitro-l,3,5-triazine (RDX) reveal that detonation is preceded by a transition from a diffuse shock front with well-ordered molecular dipoles behind it to a disordered dipole distribution behind a sharp front.     

Weak detonation in mixtures of phlegmatized RDX with aluminum

The Zel’dovich theory predicts the possibility of realization of self-sustained weak detonation in systems with nonmonotonic energy release. The present paper describes experiments aimed at detecting such a regime of detonation in mixtures of phlegmatized RDX with PP-1 and PAP-2 aluminum powders. The mass fraction of aluminum was 20%. To examine the detonation regimes, 70-mm-in-diameter charges of these mixtures were initiated with powerful triangular pressure pulses, which gave rise to attenuating overdriven detonation waves. The pressure profiles were recorded at various distances from the initiation plane (from 10 to 80 mm). Specific features of the time evolution of the detonation wave profile indicative of the existence of a supersonic flow region arising not later than 0.15 μs behind the shock front were revealed. The supersonic character of the flow behind an intermediate C-J plane is an inherent characteristic of self-sustained weak detonation; i.e., direct experimental evidence for the existence of weak detonation in RDX-aluminum mixtures was obtained.     

CE/SE方法数值模拟炸药粉尘爆轰

采用CE/SE方法数值模拟悬浮在空气中的RDX炸药粉尘的两相爆轰过程.炸药颗粒在爆轰波阵面后的高温高速气流中加速并升温,释放能量支持爆轰波传播.数值模拟爆轰波管中的粉尘爆轰,得到爆轰波流场中的物理量分布,确定爆轰参数,数值结果与文献符合较好.数值模拟复杂通道中的炸药粉尘爆轰,预测了爆轰波的发展和传播过程以及爆轰波后的流场演化.数值结果表明CE/SE方法能成功模拟气体-固体两相爆轰,为粉尘爆轰的研究提供了新的数值预测手段.     

The SURF model and the curvature effect for PBX 9502

SURF is a high explosive burn model based on the ignition & growth concept of hot-spot reaction. For the TATB based explosive PBX 9502, the model has been calibrated to shock-to-detonation transition experiments. To apply the SURF model for propagating detonation waves, the rate has to be extended to a higher pressure regime than is sampled by shock initiation experiments. The experimentally measured curvature effect – detonation speed as a function of front curvature or D _n(κ) – provides the appropriate data for calibrating the propagation regime. The calibration to the curvature effect is based on the ODEs for the reaction zone profile of a detonation wave in conjunction with a shooting algorithm to determine the rate model parameters, for a given κ, needed to obtain a specified detonation speed. A complication for calibrating PBX 9502 rate models arises from the kink in the experimentally measured D _n(κ) curve. This results from the fast and slow reactions that TATB exhibits. To account for this, we use an extension of the SURF model that utilises a sequence of two reactions. The first, with a fast rate, is due to molecular decomposition and is described by the original SURF formulation. The second, with a slow rate, is due to carbon clustering and is used to contribute additional energy from the formation of carbon bonds. The wave profile equations are generalised to the SURF-plus model. Model parameters are then determined for the propagation regime to fit the curvature effect data. The extended model is applicable to both the shock initiation regime and the propagating detonation wave regime.     

Formation of a detonation-like condensation wave

Amplification of a shock wave and its transition to a detonation-like regime due to the energy release in the course of condensation of a strongly supersaturated carbon vapor are observed experimentally. The carbon vapor behind the shock front is formed as a result of the thermal dissociation, C₃O₂ → C + 2CO, of the unstable carbon suboxide in a mixture of 10% C₃O₂ and 90% Ar. The rapid condensation of the vapor into nanoparticles gives rise to a temperature increase by over 500 K from 1600–2200 to 2200–2800 K, a pressure increase from 4 to 6 bar, and the resulting shock-velocity increase by 130–170 m/s. An analysis of the kinetics of the heat release in these mixtures shows that the temperature increase due to the particle formation is observed during a few microseconds if the initial temperature exceeds 1800 K. Calculations of the Hugoniot relations for the initial and final mixtures indicate that the supercompressed detonation is observed in the studied flow regimes. It is shown that the conditions for self-sustained detonation can be realized by increasing the C₃O₂ content in the mixture.     

Suppression of the fractal conductivity channel and superlocalization effects in porous a-Si:H

The temperature dependence of the hopping conductivity and the relaxation kinetics of the transient current in porous amorphous silicon are investigated after treatment in a hydrogen plasma at 200 °C. It is discovered that posthydrogenation of the material increases the dimension of the conducting channel from 2.5 to 3, while suppressing and slowing the relaxation of the transient current. The results obtained are attributed to passivation of the electrically active dangling bonds on the pore surface by hydrogen. It is concluded that electron transport in porous amorphous silicon in the temperature range T>T*, where T* lies in the range 130–270 K and depends on the density of states, takes place between superlocalized states of the internal surface, which is enriched with dangling bonds and acts as a fractal percolation system. When the temperature is lowered below T*, a transition to one-dimensional hopping conduction in the bulk silicon regions occurs. Zh. éksp. Teor. Fiz. 112, 926–935 (September 1997)     

Direct detonation initiation with thermal deposition due to pore collapse in energetic materials – towards the coupling between micro- and macroscale

In this work we investigate the initiation of detonations in energetic materials through thermal power deposition due to pore collapse. We solve the reactive Euler equations, with the energy equation augmented by a power deposition term. The deposition term is partially based on previous results of simulations of pore collapse at the microscale, modelled at the macroscale as hotspots. It is found that a critical size of the hotspots exists. If the hotspots exceed the critical size, direct initiation of detonation can be achieved even with a low power input, in contrast to the common assumption that a sufficient power is necessary to initiate detonation. We show that sufficient power is necessary only when the size of the hotspots is below the critical size. In this scenario, the so-called ‘explosion in the explosion’, the initial ignition does not lead to a detonation directly, but detonation occurs later as a result of shock-to-detonation transition in the region processed by the shock wave generated by the initial ignition.     

Modelling detonation of heterogeneous explosives with embedded inert particles using detonation shock dynamics: Normal and divergent propagation in regular and simplified microstructure

This paper discusses the mathematical formulation of Detonation Shock Dynamics (DSD) regarding a detonation shock wave passing over a series of inert spherical particles embedded in a high-explosive material. DSD provides an efficient method for studying detonation front propagation in such materials without the necessity of simulating the combustion equations for the entire system. We derive a series of partial differential equations in a cylindrical coordinate system and a moving shock-attached coordinate system which describes the propagation of detonation about a single particle, where the detonation obeys a linear shock normal velocity-curvature (D_n–κ) DSD relation. We solve these equations numerically and observe the short-term and long-term behaviour of the detonation shock wave as it passes over the particles. We discuss the shape of the perturbed shock wave and demonstrate the periodic and convergent behaviour obtained when detonation passes over a regular, periodic array of inert spherical particles.     

Initiation of combustion of a methane-air mixture in a supersonic flow behind a shock wave during laser excitation of O<Subscript>2</Subscript> molecules

The possibility of initiating detonation of CH₄ + air in a supersonic flow behind an oblique shock wave under the exposure of the mixture to laser radiation with wavelengths λ_I=1.268 μm and 762 nm is analyzed. It is shown that this irradiation leads to excitation of O₂ molecules to the a ¹Δ_g and b ¹Σ _g ⁺ states, which intensifies the chain mechanism of combustion of CH₄/O₂ (air) mixtures. Even for a small value of the laser radiation energy absorbed by an O₂ molecule (∼0.05–0.1 eV), detonation mode of combustion in a poorly inflammable mixture such as CH₄/air can be realized at a distance of only 1 m from the primary shock wave front for relatively small values of temperature (∼1100 K) behind the front under atmospheric pressure.     

Nonequilibrium Zeldovich-von Neumann-Doring theory and reactive flow modeling of detonation

This paper discusses the Nonequilibrium Zeldovich-von Neumann-Doring (NEZND) theory of self-sustaining detonation waves and the Ignition and Growth reactive flow model of shock initiation and detonation wave propagation in solid explosives. The NEZND theory identified the nonequilibrium excitation processes that precede and follow the exothermic decomposition of a large high explosive molecule into several small reaction product molecules. The thermal energy deposited by the leading shock wave must be distributed to the vibrational modes of the explosive molecule before chemical reactions can occur. The induction time for the onset of the initial endothermic reactions can be calculated using high pressure-high temperature transition state theory. Since the chemical energy is released well behind the leading shock front of a detonation wave, a physical mechanism is required for this chemical energy to reinforce the leading shock front and maintain its overall constant velocity. This mechanism is the amplification of pressure wavelets in the reaction zone by the process of de-excitation of the initially highly vibrationally excited reaction product molecules. This process leads to the development of the three-dimensional structure of detonation waves observed for all explosives. For practical predictions of shock initiation and detonation in hydrodynamic codes, phenomenological reactive flow models have been developed. The Ignition and Growth reactive flow model of shock initiation and detonation in solid explosives has been very successful in describing the overall flow measured by embedded gauges and laser interferometry. This reactive flow model uses pressure and compression dependent reaction rates, because time-resolved experimental temperature data is not yet available. Since all chemical reaction rates are ultimately controlled by temperature, the next generation of reactive flow models will use temperature dependent reaction rates. Progress on a statistical hot spot ignition and growth reactive flow model with multistep Arrhenius chemical reaction pathways is discussed. The text was submitted by the authors in English.     

Numerical simulations of flame propagation and DDT in obstructed channels filled with hydrogen–air mixture

We study flame acceleration and deflagration-to-detonation transition (DDT) in channels with obstacles using 2D and 3D reactive Navier–Stokes numerical simulations. The energy release rate for the stoichiometric H₂–air mixture is modeled by a one-step Arrhenius kinetics. Computations show that at initial stages, the flame and flow acceleration is caused by thermal expansion of hot combustion products. At later stages, shock–flame interactions, Rayleigh–Taylor, Richtmyer–Meshkov, and Kelvin–Helmholtz instabilities, and flame–vortex interactions in obstacle wakes become responsible for the increase of the flame surface area, the energy-release rate, and, eventually, the shock strength. Computations performed for different channel widths d with the distance between obstacles d and the constant blockage ratio 0.5 reproduce the main regimes observed in experiments: choking flames, quasi-detonations, and detonations. For quasi-detonations, both the initial DDT and succeeding detonation reignitions occur when the Mach stem, created by the reflection of the leading shock from the bottom wall, collides with an obstacle. As the size of the system increases, the time to DDT and the distance to DDT increase linearly with d². We also observe an intermediate regime of fast flame propagation in which local detonations periodically appear behind the leading shock, but do not reach it.     

Electroconductivity profiles in dense high explosives

A method for measuring the electroconductivity profiles behind the detonation front in dense solid high explosives with a resolution of 0.1 mm was developed. The method has a measurement range more than an order of magnitude wider than the available methods. During the detonation of pressed PETN, RDX, and HMX, an electroconductivity peak with an amplitude of several Ω^?1 cm^?1 and a width of 40 to 70 ns was observed. The peak width is in agreement with the available data on the width of the chemical reaction zone. The peak is accompanied by a tail with an electroconductivity several times lower.     

Kinetic mechanisms for the initiation of supersonic combustion of a hydrogen-air mixture behind a shock wave under the excitation of molecular vibrations in initial reagents

Mechanisms for the initiation of autoignition in hydrogen-air mixtures in a supersonic flow behind a shock at temperatures ≤700 K when the H₂ and N₂ molecule vibration is selectively excited are considered. By exciting molecular vibration in the gases, one can initiate detonation combustion behind the shock front even at weak shocks at gas temperatures ≤500 K. It is established that even a small (<0.15%) amount of vibrationally excited ozone present in the reacting mixture may considerably shrink the induction zone.     

Numerical analysis on behavior of dilute water droplets in detonation

Two-dimensional numerical simulations are conducted based on the Eulerian-Lagrangian method to model a gaseous detonation laden with monodispersed water droplets. The premixed mixture is a slightly diluted stoichiometric hydrogen oxygen mixture at low pressure. The outcome of the interactions of the droplet breakup with the cellular instabilities and the non-uniform flow behind the leading front is analyzed. The simulation results are also analyzed using instantaneous flow fields and Favre average profiles for water droplets. Breakup occurs mainly near the detonation front. The mean final diameter of the water droplets at the end of the breakup process is the same regardless of the initial strength of the leading shock or whether it is lower or greater than the Chapman-Jouguet value. The polydispersity comes from local phenomena behind the leading shock, such as forward jets coming from triple point collisions, transverse waves and a combination of both. The total breakup time is longer than that estimated from post-shock conditions and the present finding is in line with the previous experimental results on spray detonation.     

Formation of a detonation wave in the thermal decomposition of acetylene

The formation of a condensation detonation wave has been experimentally observed in the shock-induced thermal decomposition of acetylene. The stable detonation wave in the 20% C₂H₂ + 80% Ar mixture has been obtained at an initial pressure behind the shock wave of no less than 30 atm. The main kinetic characteristics of the pyrolysis of acetylene—the period of the induction of condensation and the growth rate constant of condensed particles—have been determined. The correlation of various stages of the process with the heat release in the condensation has been analyzed. It has been shown that the period of the particle growth induction is not accompanied by noticeable heat release. The subsequent condensation stages characterized by significant heat release occur very rapidly (faster than 10⁻⁵ s) in the so-called explosive condensation. The analysis of the results indicates that the reactions leading to the growth of large polyhydrocarbon molecules, which precede the formation of condensed carbon particles, constitute the limiting stage of the process, which determines the possibility of the formation of the condensation detonation wave in acetylene. An increase in the pressure is accompanied by the sharp narrowing of the induction region and the transition of the process to the condensation detonation wave.     

Aluminum oxidation in shock and detonation waves

Experimental data on the detonation velocity of aluminized explosives and the temperature of the material behind the shock wave front in condensed media, including aluminum-oxidizer mixtures were examined. It was demonstrated that the oxidation of aluminum to the highest oxide behind the front of shock and detonation waves is limited by the dissociation of aluminum oxides at temperatures above 3.5 kK.     

On the mechanism of hotspot initiation of detonation

A mechanism of the initiation of hotspots in heterogeneous solid high explosives was considered. It was demonstrated that the growth of hotspots may be associated with the propagation of a thermal wave in the deflagration regime only at an early stage of the process. The growth at later stages occurs in the reactive shock regime, a finding that renders the assumption about a very high deflagration wave velocity redundant.     

Ignition limit and shock-to-detonation transition mode of n-heptane/air mixture in high-speed wedge flows

In this work, oblique detonation of n-heptane/air mixture in high-speed wedge flows is simulated by solving the reactive Euler equations with a two-dimensional (2D) configuration. This is a first attempt to model complicated hydrocarbon fuel oblique detonation waves (ODWs) with a detailed chemistry (44 species and 112 reactions). Effects of freestream equivalence ratios and velocities are considered, and the abrupt and smooth transition from oblique shock to detonation are predicted. Ignition limit, ODW characteristics, and predictability of the transition mode are discussed. Firstly, homogeneous constant-volume ignition calculations are performed for both fuel-lean and stoichiometric mixtures. The results show that the ignition delay generally increases with the wedge angle. However, a negative wedge angle dependence is observed, due to the negative temperature coefficient effects. The wedge angle range for successful ignition of n-heptane/air mixtures decreases when the wedge length is reduced. From two-dimensional simulations of stationary ODWs, the initiation length generally decreases with the freestream equivalence ratio, but the transition length exhibits weakly non-monotonic dependence. Smooth ODW typically occurs for lean conditions (equivalence ratio < 0.4). The interactions between shock/compression waves and chemical reaction inside the induction zone are also studied with the chemical explosive mode analysis. Moreover, the predictability of the shock-to-detonation transition mode is explored through quantifying the relation between ignition delay and chemical excitation time. It is demonstrated that the ignition delay (the elapsed time of the heat release rate, HRR, reaches the maximum) increases, but the excitation time (the time duration from the instant of 5% maximum HRR to that of the maximum) decreases with the freestream equivalence ratio for the three studied oncoming flow velocities. Smaller excitation time corresponds to stronger pressure waves from the ignition location behind the oblique shock. When the ratio of excitation time to ignition delay is high (e.g., > 0.5 for n-C₇H₁₆, > 0.3 for C₂H₂ and > 0.2 for H₂, based on the existing data compilation in this work), smooth transition is more likely to occur.     

An experimental investigation of the onset of detonation

An experimental configuration is devised in the present investigation whereby the condition at the final phase of the deflagration to detonation transition (DDT) process can be generated reproducibly by reflecting a CJ detonation from a perforated plate. The detonation products are transmitted downstream through the plate, generating a turbulent reaction front that mixes with the unburned mixture and that drives a precursor shock ahead of it at a strength of about M = 3. The gasdynamic condition that is generated downstream of the perforated plate closely corresponds to that just prior to the onset of detonation in the DDT process. The turbulence parameters can be controlled by varying the geometry of the perforated plate; thus, the condition leading to the onset of detonation can be experimentally investigated. A one-dimensional theoretical analysis of the steady wave processes was first performed, and the experimental results show good agreement, indicating that the present experimental condition can be theoretically described. Two different detonation tube geometries (one with a square cross-section of 300 mm by 300 mm and the other with a circular cross-section of 150 mm) are used to demonstrate the independence of the tube diameter at the critical condition for DDT. Perforated plates with different hole diameters (d = 8, 15, and 25 mm) were tested, and the hole spacing to hole diameter ratio was maintained at 0.5. Different hydrogen–air mixtures were tested at normal temperature and pressure. For the plate with 8 mm holes, the onset of detonation is never observed. For the plate with 15 mm holes, successful initiation of a detonation is achieved for 0.8 < < 1.75 in both detonation tubes. For the plate with 25 mm holes, detonation initiation is observed for 0.7 < < 2.1 in the square detonation tube and for 0.8 < < 1.6 in the smaller circular detonation tube.