An Improved Ce/Se Scheme And Its Application To Detonation Propagation

An improved two-dimensional space-time conservation element and solution element ( CE/ SE) method with second-order accuracy is proposed, examined and extended to simulate the detonation propagations using detailed chemical reaction models. The numerical results of planar and cellular detonation are compared with corresponding results by the Chapman-Jouguet theory and experiments, and prove that the method is a new reliable way for numerical simulations of detonation propagation.

Numerical Investigation On Detonation Cell Evolution In A Channel With Area-Changing Cross Section

The two-dimensional cellular detonation propagating in a channel with area-changing cross section was numerically simulated with the dispersion-controlled dissipative scheme and a detailed chemical reaction model. Effects of the flow expansion and compression on the cellular detonation cell were investigated to illustrate the mechanism of the transverse wave development and the cellular detonation cell evolution. By examining gas composition variations behind the leading shock, the chemical reaction rate, the reaction zone length, and thermodynamic parameters, two kinds of the abnormal detonation waves were identified. To explore their development mechanism, chemical reactions, reflected shocks and rarefaction waves were discussed, which interact with each other and affect the cellular detonation in different ways.

Numerical Investigation On Evolution Of Cylindrical Cellular Detonation

Cylindrical cellular detonation is numerically investigated by solving two-dimensional reactive Euler equations with a finite volume method on a two-dimensional self-adaptive unstructured mesh. The one-step reversible chemical reaction model is applied to simplify the control parameters of chemical reaction. Numerical results demonstrate the evolution of cellular cell splitting of cylindrical cellular detonation explored in experimentas. Split of cellular structures shows different features in the near-field and far-field from the initiation zone. Variation of the local curvature is a key factor in the behavior of cell split of cylindrical cellular detonation in propagation. Numerical results show that split of cellular structures comes from the self-organization of transverse waves corresponding to the development of small disturbances along the detonation front related to detonation instability.

Reconsideration On The Role Of The Specific Heat Ratio In Arrhenius Law Applications

Arrhenius law implicates that only those molecules which possess the internal energy greater than the activation energy E-a can react. However, the internal energy will not be proportional to the gas temperature if the specific heat ratio gamma and the gas constant R vary during chemical reaction processes. The varying gamma may affect significantly the chemical reaction rate calculated with the Arrhenius law under the constant gamma assumption, which has been widely accepted in detonation and combustion simulations for many years. In this paper, the roles of variable gamma and R in Arrhenius law applications are reconsidered, and their effects on the chemical reaction rate are demonstrated by simulating one-dimensional C-J and two-dimensional cellular detonations. A new overall one-step detonation model with variable gamma and R is proposed to improve the Arrhenius law. Numerical experiments demonstrate that this improved Arrhenius law works well in predicting detonation phenomena with the numerical results being in good agreement with experimental data.

Experimental investigation on the cavity-based scramjet model

The present work focused on improving the engine performance with different fuel equivalence ratios and fuel injections. A scramjet model with strut/cavity integrated configurations was tested under Mach 5.8 flows. The results showed that the strut may sreve as an effective tool in a kerosene-fueled scramjet. The integration of strut/cavities also had great effect on stablizing the combustion in a wide range of fuel equivalence ratio. The one-sdimensional analysis method was used to analyze the main characteristics of the model. The two-stage fuel injection should have better performance in increasing the chemical reaction rate in the first cavity region.

气相爆轰波数值模拟中化学反应模型研究

基于改进的时-空守恒元解元算法对气相爆轰波数值模拟中3种常用化学反应模型(二步模型,基元反应模型和Sichel的二步模型)进行了考察。对平面爆轰波和具有胞格结构的爆轰波进行了数值模拟,并对数值结果进行了比较和讨论。结果表明:3种化学反应模型得到的爆轰参数准确性有所差异,但得到的胞格结构均能和实验结果较好吻合。3种化学反应模型在爆轰波数值模拟中各有优缺点,应视具体问题决定使用哪种化学反应模型。

氢氧混合气体爆轰波的真实化学反应模型数值模拟

采用高精度的ENO格式和基于基元化学反应的真实化学反应模型求解氢氧混合气体一维爆轰波的精细结构。采用直接起爆方法得到稳定传播的爆轰波，计算的爆轰波阵面参数和实验相当符合。对爆轰波反应区化学反应的研究表明，参与反应的不同组分具有不同类型的变化特征。网格尺寸影响的研究表明，计算结果的精度随着网格尺寸的增加而增加，并能保持较好的收敛性。移动网格研究结果表明，网格运动速度和爆轰速度接近时，两者的相互作用对计算结果产生一定影响。

气相爆轰波马赫反射的实验和数值研究

爆燃和爆轰是自然界中普遍存在的两种自然现象。在一定条件下爆燃完成向爆轰的转变，爆轰形成以后会出现典型的胞格结构，在爆轰波传播过程中遇到障碍物时会发生马赫反射。对这些现象的理论和实验研究在工程和科学上都有着重大的意义。在本文的实验研究中，采用爆轰激波管和烟熏膜技术对可燃气体DDT过程及爆轰波马赫反射问题进行了研究。在不同初压和楔角的情况下进行了系统的实验，得到了清晰的胞格结构图象和三波点轨迹图象。在本文的数值模拟中采用了简化的二阶段化学反应模型，整个化学反应过程被分为两个阶段：诱导反应阶段和放热反应阶段。该模型采用两个无量纲参数α和β来表示化学反应的进程。初始时刻两个参数值都为1，诱导反应开始时α的值由1逐渐减小到0，进入放热反应阶段β的值逐渐减小直到化学反应达到平衡。本文采用了全新的数值方法CE／SE对可燃气体的DDT过程和爆轰波马赫反射问题进行了数值模拟。CE／SE方法是一种在概念和方法上都和以往不同的数值方法。该方法具有构造简单、分辨率高等优点，同时格式保证了在局部和全局均满足时空意义上的守恒律。本文的研究结果表明：爆轰波遇到楔面会发生类似冲击波的正规反射和马赫反射现象。在不同楔角和初压条件下，反射前后爆轰波的胞格尺寸、形状等性质都会有明显的差别。同时三波点迹线与楔面的夹角也会有相应的变化。这些结果对于深入理解可燃气体的DDT过程和爆轰波的马赫反应射机理有重要价值。最后需要提出的是我们把全新的CE／SE方法推广到带有化学反应的流动计算中，计算结果表明这种推广是成功的。

An Improved CE/SE Scheme for Numerical Simulation of Gaseous and Two-Phase Detonations

A new structure of solution elements and conservation elements based on rectangular mesh was pro- posed and an improved space-time conservation element and solution element (CE/SE) scheme with sec- ond-order accuracy was constructed. Furthermore, the application of improved CE/SE scheme was extended to detonation simulation. Three models were used for chemical reaction in gaseous detonation. And a two-fluid model was used for two-phase (gas–droplet) detonation. Shock reflections were simu- lated by the improved CE/SE scheme and the numerical results were compared with those obtained by other different numerical schemes. Gaseous and gas–droplet planar detonations were simulated and the numerical results were carefully compared with the experimental data and theoretical results based on C–J theory. Mach reflection of a cellular detonation was also simulated, and the numerical cellular pat- terns were compared with experimental ones. Comparisons show that the improved CE/SE scheme is clear in physical concept, easy to be implemented and high accurate for above-mentioned problems.

New Numerical Algorithms in SUPER CE/SE and Their Applications in Explosion Mechanics

The new numerical algorithms in SUPER/CESE and their applications in explosion mechanics are studied. The researched algorithms and models include an improved CE/SE (space-time Conservation Element and Solution Element) method, a local hybrid particle level set method, three chemical reaction models and a two-fluid model. Problems of shock wave reflection over wedges, explosive welding, cellular structure of gaseous detonations and two-phase detonations in the gas-droplet system are simulated by using the above-mentioned algorithms and models. The numerical results reveal that the adopted algorithms have many advantages such as high numerical accuracy, wide application field and good compatibility. The numerical algorithms presented in this paper may be applied to the numerical research of explosion mechanics.

Numerical Study on Critical Wedge Angle of Cellular Detonation Reflections

The critical wedge angle (CWA) for the transition from regular reflection (RR) to Mach reflection (MR) of a cellular detonation wave is studied numerically by an improved space-time conservation element and solution element method together with a two-step chemical reaction model. The accuracy of that numerical way is verified by simulating cellular detonation reflections at a 19.3∘ wedge. The planar and cellular detonation reflections over 45∘–55∘ wedges are also simulated. When the cellular detonation wave is over a 50∘ wedge, numerical results show a new phenomenon that RR and MR occur alternately. The transition process between RR and MR is investigated with the local pressure contours. Numerical analysis shows that the cellular structure is the essential reason for the new phenomenon and the CWA of detonation reflection is not a certain angle but an angle range.

对数值模拟气相爆轰中二阶段化学反应模型再研究

采用改进的高精度时-空守恒元解元算法(the space-time conservation element and solution element method,CE/SE method)和考虑组分的二阶段化学反应模型(Sichel的二步模型)对气相爆轰问题的数值模拟进行了分析.分析发现采用Sichel的二步模型得到的数值结果虽然比早期二阶段化学反应模型(旧二步模型)更接近实验值,但是仍然不能得到爆轰过程准确气体动力学参数.为此通过修改组分的质量分数分布形式对Sichel的二步模型进行了改造,然后采用新的二步模型对平面爆轰波进行了数值模拟.数值结果表明采用新的二步模型计算得到气体动力学参数更接近于实验值和基元反应模型的计算值,在计算精度上有较大提高.

Laminar Burning Velocities and Markstein Lengths of Premixed Methane/Air Flames near the Lean Flammability Limit in Microgravity

Effects of flame stretch on the laminar burning velocities of near-limit fuel-lean methane/air flames have been studied experimentally using a microgravity environment to minimize the complications of buoyancy. Outwardly propagating spherical flames were employed to assess the sensitivities of the laminar burning velocity to flame stretch, represented by Markstein lengths, and the fundamental laminar burning velocities of unstretched flames. Resulting data were reported for methane/air mixtures at ambient temperature and pressure, over the specific range of equivalence ratio that extended from 0.512 (the microgravity flammability limit found in the combustion chamber) to 0.601. Present measurements of unstretched laminar burning velocities were in good agreement with the unique existing microgravity data set at all measured equivalence ratios. Most of previous 1-g experiments using a variety of experimental techniques, however, appeared to give significantly higher burning velocities than the microgravity results. Furthermore, the burning velocities predicted by three chemical reaction mechanisms, which have been tuned primarily under off-limit conditions, were also considerably higher than the present experimental data. Additional results of the present investigation were derived for the overall activation energy and corresponding Zeldovich numbers, and the variation of the global flame Lewis numbers with equivalence ratio. The implications of these results were discussed. 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Site-Specific Isotopes in Small Organic Molecules

Stable isotope geochemistry is a valuable toolkit for addressing a broad range of problems in the geosciences. Recent technical advances provide information that was previously unattainable or provide unprecedented precision and accuracy. Two such techniques are site-specific stable isotope mass spectrometry and clumped isotope thermometry. In this thesis, I use site-specific isotope and clumped isotope data to explore natural gas development and carbonate reaction kinetics. In the first chapter, I develop an equilibrium thermodynamics model to calculate equilibrium constants for isotope exchange reactions in small organic molecules. This equilibrium data provides a framework for interpreting the more complex data in the later chapters. In the second chapter, I demonstrate a method for measuring site-specific carbon isotopes in propane using high-resolution gas source mass spectrometry. This method relies on the characteristic fragments created during electron ionization, in which I measure the relative isotopic enrichment of separate parts of the molecule. My technique will be applied to a range of organic compounds in the future. For the third chapter, I use this technique to explore diffusion, mixing, and other natural processes in natural gas basins. As time progresses and the mixture matures, different components like kerogen and oil contribute to the propane in a natural gas sample. Each component imparts a distinct fingerprint on the site-specific isotope distribution within propane that I can observe to understand the source composition and maturation of the basin. Finally, in Chapter Four, I study the reaction kinetics of clumped isotopes in aragonite. Despite its frequent use as a clumped isotope thermometer, the aragonite blocking temperature is not known. Using laboratory heating experiments, I determine that the aragonite clumped isotope thermometer has a blocking temperature of 50-100°C. I compare this result to natural samples from the San Juan Islands that exhibit a maximum clumped isotope temperature that matches this blocking temperature. This thesis presents a framework for measuring site-specific carbon isotopes in organic molecules and new constraints on aragonite reaction kinetics. This study represents the foundation of a future generation of geochemical tools for the study of complex geologic systems.

A molecular dynamics study of the microscopic properties of simple dense fluids

The microscopic properties of a two-dimensional model dense fluid of Lennard-Jones disks have been studied using the so-called "molecular dynamics" method. Analyses of the computer-generated simulation data in terms of "conventional" thermodynamic and distribution functions verify the physical validity of the model and the simulation technique.

The radial distribution functions g(r) computed from the simulation data exhibit several subsidiary features rather similar to those appearing in some of the g(r) functions obtained by X-ray and thermal neutron diffraction measurements on real simple liquids. In the case of the model fluid, these "anomalous" features are thought to reflect the existence of two or more alternative configurations for local ordering.

Graphical display techniques have been used extensively to provide some intuitive insight into the various microscopic phenomena occurring in the model. For example, "snapshots" of the instantaneous system configurations for different times show that the "excess" area allotted to the fluid is collected into relatively large, irregular, and surprisingly persistent "holes". Plots of the particle trajectories over intervals of 2.0 to 6.0 x 10^-12 sec indicate that the mechanism for diffusion in the dense model fluid is "cooperative" in nature, and that extensive diffusive migration is generally restricted to groups of particles in the vicinity of a hole.

A quantitative analysis of diffusion in the model fluid shows that the cooperative mechanism is not inconsistent with the statistical predictions of existing theories of singlet, or self-diffusion in liquids. The relative diffusion of proximate particles is, however, found to be retarded by short-range dynamic correlations associated with the cooperative mechanism--a result of some importance from the standpoint of bimolecular reaction kinetics in solution.

A new, semi-empirical treatment for relative diffusion in liquids is developed, and is shown to reproduce the relative diffusion phenomena observed in the model fluid quite accurately. When incorporated into the standard Smoluchowski theory of diffusion-controlled reaction kinetics, the more exact treatment of relative diffusion is found to lower the predicted rate of reaction appreciably.

Finally, an entirely new approach to an understanding of the liquid state is suggested. Our experience in dealing with the simulation data--and especially, graphical displays of the simulation data--has led us to conclude that many of the more frustrating scientific problems involving the liquid state would be simplified considerably, were it possible to describe the microscopic structures characteristic of liquids in a concise and precise manner. To this end, we propose that the development of a formal language of partially-ordered structures be investigated.