Theoretical Study of the Structure,Mechanism of Detonation Initiation and Stability of Transition Metal Carbohydrazide Nitrates

The geometric structure, mechanism of detonation initiation and stability of transition metal carbohydrazide （CHZ） nitrates are investigated via density functional theory. The obtained results show that the Heyd-Scuseria-Ernzerhof （HSE） functional yields the most accurate geometry. The initiating reaction of detonation in [Mn（CHZ）3]（NO3）2 and [Zn（CHZ）3]（NO3）2 is the formation of NO3 radicals. The calculated heat of formation and energy gap predict that the Mn and Zn complexes, which have the half-filled （3d5） and full-filled （3d10） electron configurations for the transition metal ions, respectively are more stable than the Co, Ni and Cu complexes. This indicates that the electron configuration of transition metal ion plays an important role in the stabilities of these energetic complexes.

Effect of chemical reactivity on the detonation initiation in shock accelerated flow in a confined space

The interactions of a spherical flame with an incident shock wave and its reflected shock wave in a confined space were investigated using the three-dimensional reactive Navier-Stokes equations, with emphasis placed on the effect of chemical reactivity of mixture on the flame distortion and detonation initiation after the passage of the reflected shock wave. It is shown that the spatio-temporal characteristics of detonation initiation depend highly on the chemi- cal reactivity of the mixture. When the chemical reactivity enhances, the flame can be severely distorted to form a reactive shock bifurcation structure with detonations initiating at different three-dimensional spatial locations. Moreover, the detonation initiation would occur earlier in a mixture of more enhanced reactivity. The results reveal that the detona- tions arise from hot spots in the unburned region which are initiated by the shock-detonation-transition mechanism.

Numerical study on three-dimensional flow field of continuously rotating detonation in a toroidal chamber

Gaseous detonation propagating in a toroidal chamber was numerically studied for hydrogen/oxygen/nitrogen mixtures. The numerical method used is based on the three-dimensional Euler equations with detailed finiterate chemistry. The results show that the calculated streak picture is in qualitative agreement with the picture recorded by a high speed streak camera from published literature. The three-dimensional flow field induced by a continuously rotating detonation was visualized and distinctive features of the rotating detonations were clearly depicted. Owing to the unconfined character of detonation wavelet, a deficit of detonation parameters was observed. Due to the effects of wall geometries, the strength of the outside detonation front is stronger than that of the inside portion. The detonation thus propagates with a constant circular velocity. Numerical simulation also shows three-dimensional rotating detonation structures, which display specific feature of the detonation- shock combined wave. Discrete burning gas pockets are formed due to instability of the discontinuity. It is believed that the present study could give an insight into the interest- ing properties of the continuously rotating detonation, and is thus beneficial to the design of continuous detonation propulsion systems.

Numerical study on three-dimensional CJ detonation waves interacting with isotropic turbulence

The three-dimensional structures of a cellular detonation wave interacting with different turbulent flows were investigated using a one-step irreversible Arrhenius kinetics model. High-resolution bandwidth-optimized WENO scheme of spatial discretization and total variation diminishing temporal integration are used to solve the three dimensional chemically reactive Navier-Stokes equations. The turbulent vertical and entropic forcing effects on the three dimensional detonation wave structures and dynam- ics are analyzed, as well as the detonation effects on tur- bulent vortex structures. It has been found that the turbulence field imposed has created small scale wrinkles embedded in the detonation front, apart from the large scale features of detonation without turbulence. The deto- nation propagating velocity over the leading shock front varies from 0.8 to 1.6 times of CJ velocity and its proba- bility density function （pdf） skews towards sub-CJ velocity and peaks at about 0.9. The recorded detonation velocity always preferentially decays with time, with very rapid accelerations through triple point interactions. Its pdf also skews to sub-CJ velocity, while its overall shape agrees well with W3. The reaction zone is greatly influenced by the vortex, much more irregular and elongated for the turbulent cases. Distributed burning pockets are more likely to be found there. The turbulent kinetic energy is amplified across the detonation, and periodically oscillates downstream the detonation. The off-diagonal components of Reynolds stress also show a rapid rise across the deto- nation and present to be non-zero downstream of detona- tion. Vortex structures are compound results of the convected vortex and the generated vortex by the collision of triple points. The convection term and baroclinic gen- eration term in the transport equation of enstrophy are compared in detail.