Mode selection in weakly unstable two-dimensional detonations

A formulation of the reactive Euler equations in the shock-attached frame is used to study the two-dimensional instability of weakly unstable detonation through direct numerical simulation. The results are shown to agree with the predictions of linear stability analysis. Comparisons are made with linear perturbation growth rates and oscillation frequencies as a function of transverse disturbance wavelength. The perturbation eigenfunctions predicted by linear stability analysis are directly validated through numerical simulation. Three regimes of unstable behavior – linear, weakly nonlinear, and fully nonlinear – are explored and characterized in terms of the power spectrum of the normal shock velocity for a Chapman–Jouguet detonation with weak heat release.     

Self-sustaining, weakly curved, imploding pathological detonation

We provide the first theoretical demonstration of the existence of quasi-one-dimensional, quasi-steady, self-sustaining convergent detonation waves. These occur in systems where, in the planar wave, the rate of heat release by chemical reaction reaches a maximum at a point of incomplete reaction. The case examined in the present paper is that for a two-step sequential reaction, with the second stage endothermic. We construct detonation velocity against curvature relationships for converging waves, and compare these theoretical curves with direct numerical simulations of imploding detonations in cylindrical and spherical geometries. We also comment on the one-dimensional stability of imploding and diverging detonation fronts governed by the two-step model.     

Numerical study of self-sustained oblique detonation in a non-uniform mixture

Self-sustained oblique detonation behind a spherical projectile formed in a non-uniform H₂/O₂/Ar mixture was numerically investigated. A hypersonic combustible mixture flow around a 4.76 mm diameter body was modeled to be flowing at 2500 m/s and 100 kPa. The concentration gradient was prescribed applying the Gaussian distribution to hydrogen concentration. Axisymmetric Euler equations including a detailed kinetics of 9 species and 27 elementary reactions were solved with an explicit 2nd-order time integration scheme combined with point implicit method for chemical reaction. Oblique detonation was always obtained when the mixture on the centerline was stoichiometric, as it is for a uniform mixture, and a broader range of equivalence ratio could sustain oblique detonation far from the sphere. Local detonation angle was revealed to reasonably match Chapman-Jouguet analytical solutions with a minor difference attributed to curvature, less reactive composition, and the concentration gradient. Also, a strongly fuel-rich region encountered decoupling of the shock-flame, in which an abrupt deflection of the shock front appeared. These decoupling phenomena can be attributed to a slower kinetics of a less reactive mixture. All of interesting findings in this study will also benefit understanding of various form of detonation in non-uniform mixture taking advantage of the analogy between them.     

Rigorous asymptotic stability of a Chapman - Jouguet detonation wave in the limit of small resolved heat release

We study the rigorous asymptotic stability of a Chapman - Jouguet (CJ) detonation wave in the limit of small resolved heat release (SRHR). We show that the solution exists globally and that the solution converges uniformly to a shifted CJ detonation wave as t + for initial data which are small perturbations of the CJ detonation wave. A CJ detonation wave is characterized by the property that the speed at the end of it is sonic. A similar phenomenon occurs for a shock profile when the flux function is nonconvex. We use the weighted energy method to overcome the difficulty. The proper choice of the weight cancels the degenerate property of the CJ detonation at the tail. The nonmonotonic part, or the expansive part, of the profile caused by the chemical reaction is treated by the characteristic energy estimate under the assumption of SRHR.     

Dynamics of Chapman-Jouguet pulsating detonations with Chain-Branching kinetics: Fickett’s analogue and Euler equations

The present study examines the spatiotemporal nonlinear dynamics of detonations over a wide range of reaction time scales away from the neutral stability region. This is addressed by one-dimensional numerical simulations with chain-branching kinetics. Fickett’s detonation analogue and Euler’s equations were used as evolution equations. A shock-fitting solver is used to reduce CPU time. Up to four thousand five hundred simulations have been carried out. Detailed bifurcation diagrams have been generated to explore the detonation dynamics. For long/intermediate reaction time scales, away from the neutral boundary, the traditional period-doubling cascade to chaos is seen. For square wave detonations, away from the neutral stability, almost periodic oscillations are recorded. This result might have implications for the existence of a characteristic length scale, the cell size, on typical cellular detonations which have a short reaction length.     

频散可控格式的一种推广形式及其在爆轰波马赫反射中应用

频散可控格式是高精度捕捉激波的新格式.对原有频散可控格式(DCD)进行了推广,给出了适用于网格点排列不规则情况下的DCD格式,使其具有更广泛的适应性,在此基础上构造了在非结构三角形网格下的DCD格式.用一些典型算例对推广后的DCD格式进行检验,结果表明该格式是合理和可靠的,并能够较好地保留原有DCD格式的二阶精度.把推广后的DCD格式和具有8种组分和20个化学反应的基元反应模型相结合,对氢氧爆轰波在直管道中的传播问题及楔面上马赫反射问题进行计算,计算结果和实验结果比较表明,在非结构三角形网格下的DCD格式能够有效地捕捉爆轰波,在爆轰波阵面上不会产生振荡或是抹平间断现象.     

Effects of high activation energies on acoustic timescale detonation initiation

Acoustic timescale Deflagration-to-Detonation Transition (DDT) has been shown to occur through the generation of compression waves emitted by a hot spot or reaction centre where the pressure and temperature increase with little diminution of density. In order to compensate for the multi-scale nature of the physico-chemical processes, previous numerical simulations in this area have been limited to relatively small activation energies. In this work, a computational study investigates the effect of increased activation energy on the time required to form a detonation wave and the change in behaviour of each hot spot as the activation energy is increased. The simulations use a localised spatially distributed thermal power deposition of limited duration into a finite volume of reactive gas to facilitate DDT. The Adaptive Wavelet-Collocation Method is used to solve efficiently the 1-D reactive Euler equations with one-step Arrhenius kinetics. The DDT process as described in previous work is characterised by the formation of hot spots during an initial transient period, explosion of the hot spots and creation of an accelerating reaction front that reaches the lead shock and forms an overdriven detonation wave. Current results indicate that as the activation energy is raised the chemical heat release becomes more temporally distributed. Hot spots that produce an accelerating reaction front with low activation energies change behaviour with increased activation energy so that no accelerating reaction front is created. An acoustic timescale ratio is defined that characterises the change in behaviour of each hot spot.     

Detonation development in hydrogen/air mixtures inside a closed chamber: role of a cold wall

Detonation development from a hot spot has been extensively studied, where ignition occurs earlier than that in the surrounding mixtures. It has also been reported that a cool spot can induce detonation for large hydrocarbon fuels with Negative Temperature Coefficient (NTC) behavior, since ignition could happen earlier at lower temperatures. In this work we find that even for hydrogen/air mixtures without NTC behaviors, a cold wall can still initiate and promote detonation. End-wall reflection of the pressure wave and wall heat loss introduce an exothermic center outside the boundary layer, and then autoignitive reaction fronts on both sides may evolve into detonation waves. The right branch can be further strengthened by appropriate temperature gradient near the cold wall, and exhibits different dynamics at various initial conditions. The small excitation time and the large diffusivity of hydrogen provide the possibility for detonation development within the limited space between the autoignition kernel and the cold wall. Moreover, detonation may also develop near the flame front, which may or may not co-exist with detonation waves from the cold wall. Correspondingly, wall heat flux evolution exhibits different responses to detailed dynamic structures. Finally, we propose a regime diagram describing different combustion modes including normal flame, autoignition, and detonation from the wall and/or the reaction front. The boundary of normal flame regime qualitatively agrees with the prediction by the Livengood-Wu Integral method, while the detonation development from both the end wall and the reaction front observes Zel'dovich mechanism. Compared to hydrocarbons, hydrogen is resistant to knock onset but it is more prone to superknock development. The latter mode becomes more destructive in the presence of wall heat loss. This study isolates and identifies the role of wall heat loss on a potential mechanism for superknock development in hydrogen-fueled spark-ignition engines.     

On detonation initiation by a temperature gradient for a detailed chemical reaction models

The evolution from a temperature gradient to a detonation is investigated for combustion mixture whose chemistry is governed by a detailed chemical kinetics. We show that a detailed chemical reaction model has a profound effect on the spontaneous wave concept for detonation initiation by a gradient of reactivity. The evolution to detonation due to a temperature gradient is considered for hydrogen-oxygen and hydrogen-air mixtures at different initial pressures. It is shown that the minimal length of the temperature gradient for which a detonation can be ignited is much larger than that predicted from a one-step chemical model.     

爆轰波在弯管内传播过程数值分析

应用基元反应模型和频散可控耗散格式(DCD)对氢氧爆轰波在弯管内的传播过程进行了数值模拟.计算中氢氧混合物化学反应采用了8种组分20个反应方程式.在处理化学反应引起的刚性问题时采用了时间算子分裂的方法.计算结果表明,在弯管小曲率半径壁面附近,由于膨胀稀疏作用,爆轰波强度减弱,在局部出现前导激波与放热反应区的解藕以及二次起爆现象;在弯管大曲率半径壁面上爆轰波在马赫反射和正规反射之间相互转变,使爆轰波加强.弯管内的爆轰现象与弯管曲率半径有关.     

气相爆轰波在分叉管中传播现象的数值研究

数值研究气相爆轰波在分叉管中的传播现象.用二阶附加半隐龙格-库塔法和5阶WENO格式求解二维欧拉方程,用基元反应描述爆轰化学反应过程,得到了密度、压力、温度、典型组元质量分数场及数值胞格结构和爆轰波平均速度.结果表明:气相爆轰波在分叉管中传播,分叉口左尖点的稀疏波导致诱导激波后压力、温度急剧下降,诱导激波和化学反应区分离,爆轰波衰减为爆燃波(即爆轰熄灭).分离后的诱导激波在垂直支管右壁面反射,并导致二次起爆.畸变的诱导激波在水平和垂直支管中均发生马赫反射.分叉口上游均匀胞格区和分叉口附近大胞格区的边界不是直线,其起点通常位于分叉口左尖点上游或恰在左尖点.水平支管中马赫反射三波点迹线始于右尖点下游.分叉口左尖点附近的流场中出现了复杂的旋涡结构、未反应区及激波与旋涡作用.旋涡加速了未反应区的化学反应速率.反射激波与旋涡作用并使旋涡破碎.反射激波与未反应区作用,加速其反应消耗,并形成一个内嵌的射流.数值计算得到的波系演变和胞格结构与实验定性一致.     

爆震波传播速度同阻力和热损失的一般关系

本文采用－维稳态ＺＮＤ模型，从理论分析和数值计算上详细研究了爆震波的结构和非绝热粗糙管中摩擦阻力和热损失对爆震波传播的影响．推导了爆震波的传播方程，揭示了多种爆震机制和爆震极限的存在及其机理。对低速爆震的发生给出了理论解释．     

A thermodynamic framework for thermo-chemo-elastic interactions in chemically active materials

In this paper, a general thermodynamic framework is developed to describe the thermo-chemo-mechanical interactions in elastic solids undergoing mechanical deformation, imbibition of diffusive chemical species, chemical reactions and heat exchanges. Fully coupled constitutive relations and evolving laws for irreversible fluxes are provided based on entropy imbalance and stoichiometry that governs reactions. The framework manifests itself with a special feature that the change of Helmholtz free energy is attributed to separate contributions of the diffusion-swelling process and chemical reaction-dilation process. Both the extent of reaction and the concentrations of diffusive species are taken as independent state variables, which describe the reaction-activated responses with underlying variation of microstructures and properties of a material in an explicit way. A specialized isothermal formulation for isotropic materials is proposed that can properly account for volumetric constraints from material incompressibility under chemo-mechanical loadings, in which inhomogeneous deformation is associated with reaction and diffusion under various kinetic time scales. This framework can be easily applied to model the transient volumetric swelling of a solid caused by imbibition of external chemical species and simultaneous chemical dilation arising from reactions between the diffusing species and the solid.     

Effects of different product phases in aluminum dust detonation modeling

Modeling aluminum (Al) dust detonation is difficult due to uncertainties in the product species and fractions. Recent experiments indicate both gaseous and solid alumina may appear in the detonation product, but only the gaseous one was considered before. To resolve this drawback, we study the effects of different product phases on the detonation parameters with the hybrid combustion model proposed recently. Numerical results demonstrate that the assumption of gaseous product induces high velocity and pressure, while the assumption of solid product induces low velocity and pressure. To clarify how close-to-experiment results have been obtained with one phase assumption, we revisit previous studies and analyze the models. The inconsistency between the product phase and heat release is found, and then one model with variable heat release dependent on the product phase is proposed. Then simulations with both the gaseous and solid products are carried out, and results reveal the necessity of establishing a relationship between the heat release and reaction products.     

Density-based kinetics for mesoscale simulations of detonation initiation in energetic materials

In this work we present one- and two-dimensional mesoscale simulations of detonation initiation in energetic materials. We solve the reactive Euler equations, with the energy equation augmented by a power deposition term. The reaction rate at the mesoscale is modelled using a density-based kinetics scheme, adapted from standard ‘Ignition and Growth’ models. The deposition term is based on previous results of simulations of void collapse at the microscale, modelled at the mesoscale as hot spots. For an isolated hot spot in a homogeneous medium, it is found that a critical size of the hot spots exists. If the hot spots exceed the critical size, initiation of detonation can be achieved. For sub-critical hot-spot sizes, we show that it takes a collection of hot spots to achieve detonation. We also carry out two-dimensional mesoscale simulations of random packs of HMX crystals in a binder, and show that the transition between no detonation and detonation depends on the number density of the hot spots, the initial radius of the hot spot, the post-shock pressure of an imposed shock, and the amplitude of the power deposition term.     

Detonation front structure and the competition for radicals

We examine the role of competition for radical species in determining detonation front structure for hydrogen and selected hydrocarbon fuels in air and oxygen. Numerical simulations and detailed reaction mechanisms are used to characterize the reaction zone length, shape, and sensitivity to temperature variation. We find that the effect of the competition for radicals on the energy release rate characteristics varies significantly for the chosen mixtures. Hydrogen exhibits a strong effect while in methane and ethane mixtures the effect is absent. Other hydrocarbons including acetylene, ethylene, and propane fall between these extreme cases. This competition is manifested by a peak in effective activation energy associated with a shift in the dominant reaction pathway in the initial portion of the reaction zone. The peak of the effective activation energy is centered on the extended second explosion limit. A five-step, four species reaction model of this competition process has been developed and calibrated against numerical simulations with detailed chemistry for hydrogen. The model includes a notional radical species and reactive intermediate in addition to reactants and products. The radical species undergoes chain-branching and there is a competing pathway through the reactive intermediate that is mediated by a three-body reaction followed by decomposition of the intermediate back to the radical species. We have used this model in two-dimensional unsteady simulations of detonation propagation to examine the qualitative differences in the cellular instability of detonation fronts corresponding to various degrees of competition between the chain-branching and reactive intermediate production. As the post-shock state approaches the region of competition between the radical and reactive intermediate, the detonation front becomes irregular and pockets of the reactive intermediate appear behind the front, but the detonation continues to propagate.     

Numerical simulation of a methane-oxygen rotating detonation rocket engine

The rotating detonation engine (RDE) is an important realization of pressure gain combustion for rocket applications. The RDE system is characterized by a highly unsteady flow field, with multiple reflected pressure waves following detonation and an entrainment of partially-burnt gases in the post-detonation region. While experimental efforts have provided macroscopic properties of RDE operation, limited accessibility for optical and flow-field diagnostic equipment constrain the understanding of mechanisms that lend to wave stability, controllability, and sustainability. To this end, high-fidelity numerical simulations of a methane-oxygen rotating detonation rocket engine (RDRE) with an impinging discrete injection scheme are performed to provide detailed insight into the detonation and mixing physics and anomalous behavior within the system. Two primary detonation waves reside at a standoff distance from the base of the channel, with peak detonation heat release at approximately 10 mm from the injection plane. The high plenum pressures and micro-nozzle injector geometry contribute to fairly stiff injectors that are minimally affected by the passing detonation wave. There is no large scale circulation observed in the reactant mixing region, and the fuel distribution is asymmetric with a rich mixture attached to the inner wall of the annulus. The detonation waves’ strengths spatially fluctuate, with large variations in local wave speed and flow compression. The flow field is characterized by parasitic combustion of the fresh reactant mixture as well as post-detonation deflagration of residual gases. By the exit plane of the RDRE, approximately 95.7% of the fuel has been consumed. In this work, a detailed statistical analysis of the interaction between mixing and detonation is presented. The results highlight the merit of high-fidelity numerical studies in investigating an RDRE system and the outcomes may be used to improve its performance.     

Sensitivities of ionic explosives

ABSTRACT

We have investigated the relevance for ionic explosive sensitivity of three factors that have been demonstrated to be related to the sensitivities of molecular explosives. These are (1) the maximum available heat of detonation, (2) the amount of free space per molecule (or per formula unit) in the crystal lattice and (3) specific features of the electrostatic potential on the molecular or ionic surface. We find that for ionic explosives, just as for molecular ones, there is an overall tendency for impact sensitivity to increase as the maximum detonation heat release is greater. This means that the usual emphasis upon designing explosives with large heats of detonation needs to be tempered somewhat. We also show that a moderate detonation heat release does not preclude a high level of detonation performance for ionic explosives, as was already demonstrated for molecular ones. Relating the free space per formula unit to sensitivity may require a modified procedure for ionic explosives; this will continue to be investigated. Finally, an encouraging start has been made in linking impact sensitivities to the electrostatic potentials on ionic surfaces, although limited so far to ammonium salts.     

一个高效的离散Boltzmann爆轰模型

构建一个适用于爆轰过程模拟的离散Boltzmann模型.该模型由一个离散Boltzmann方程和一个唯象反应率方程构成;在物理建模上,它等效于一个传统Navier-Stokes模型外加一个关于热动非平衡行为的粗粒化模型.与传统流体模型相比,它能够提供更多的动力学和动理学信息.该模型采用16个离散速度,相比于使用33个离散速度的模型具有更高的运算效率,模型中引入了额外自由度,通过调节额外自由度的数目,可以模拟各种不同比热比的爆轰.采用爆轰问题中的一些经典算例对所建立的模型进行数值验证.结果表明：该模型不仅对传统流体模型所能模拟的爆轰问题有效,而且能够用于一些传统流体模型不能描述的非平衡过程,有利于对爆轰问题的深入研究.     

Hybrid Isothermal Model for the Ferrohydrodynamic Chemically Reactive Species

A hybrid isothermal model for the homogeneous-heterogeneous reactions in ferrohydrodynamic boundary layer flow is established. The characteristics of Newtonian heating and magnetic dipole in a ferrofluid due to a stretchable surface is analyzed for three chemical species. It is presumed that the isothermal cubic autocatalator kinetic gives the homogeneous reaction and the first order kinetics gives the heterogeneous (surface) reaction. The analysis is carried out for equal diffusion coefficients of all autocatalyst and reactions. Heat flux is examined by incorporating Fourier's law of heat conduction. Characteristics of materialized parameters on the magneto-thermomechanical coupling in the flow of a chemically reactive species are investigated. Further, the heat transfer rate and friction drag are depicted for the ferrohydrodynamic chemically reactive species. It is evident that the Schmidt number has increasing behavior on the rate of heat transfer in the boundary layer. Comparison with available results for specific cases is found an excellent agreement.