奇异摄动法简化化学反应机理

本文简单介绍了奇异摄动方法简化化学反应机理的原理,通过对反应过程中不同反应模态的特征时间来区分反应过程中的快慢模态,并由此确定简化机理的组分数,对氢气/空气、甲烷/空气的燃烧机理分别用CSP方法做简化,对GRI-2.11的简化机理论与详细机理对点火延迟时间和火焰传播速度进行了较宽压力和当量比下的验证,结果证明了该方法的有效性和准确性。同时也讨论了不同反应快模态数的选择对结果会产生的影响,为得到能模拟点火过程的简化机理提供一种参考方法。     

板结构的声辐射模态分析及其高分辨率法向振动速度重建

提出了一种基于声辐射模态的速度基向量构建方法,该速度基向量不受网格划分的影响,可用于高分辨率的板结构法向振动速度重建。首先对板表面稀疏网格的声辐射模态进行计算,再以声辐射模态和模态系数构建板法向振动速度分布的基向量,然后由声场测量声压求解基向量系数,最后由该系数和加密网格的速度基向量重建高分辨率的板法向振动速度分布。以简支板声源进行仿真计算,当测量声压信噪比为30 dB时,低频的法向振动速度重建误差最低可达3.7%;以固支板声源在消声室中进行实验验证,131.5 Hz振动频率下的重建误差低于7%。该方法实现了只需要少量声压测量点即可精确重建板声源更高分辨率的法向振动速度分布。      

奇异摄动数值法及其在连铸结晶器内凝固传热分析中的应用

在奇异摄动数值法用于冶金过程中，提出了板坯连续铸锭在结晶器中凝固传热的一种数值模拟方法。把连续铸锭结晶部分的传热模型归结为一边界层型奇异摄动问题，并用奇异摄动数值方法进行了分析计算，得出了结晶器内铸坯的温度分布，液相穴宽度，坯壳厚度等参数。     

理想浅海波导中声场奇异点与声源深度的关系

为了有效利用声场奇异点蕴含的声源参数信息,研究了在理想浅海波导中,远场不同邻阶模态组的声场奇异点与声源深度之间的关系。推导计算了典型浅海声源声场的邻阶模态组奇异点位置,并通过仿真对奇异点的分布进行分析,结果显示邻阶模态组的阶数和阶差越大,奇异点分布越复杂。进一步研究发现,邻阶模态组第一组奇异点的深度和声源深度之间存在联系,并且基于奇异点与声压场的对应关系,在获得准确模态分布的前提下,可以通过两个邻阶模态组的第一组奇异点深度逆运算获得对应声源深度信息,也可以通过第一组奇异点深度反演获得声源深度信息。该文为获取浅海声源深度提供了思路。     

奇异摄动最优控制问题中的内部层解

利用边界层函数法基础上发展起来的直接展开法研究了一类奇异摄动最优控制问题. 证明了内部层解的存在性, 并构造了一致有效的渐近解.     

新型压缩感知计算模型分析三维电大目标电磁散射特性

为提高基于压缩感知技术的矩量法在三维电大目标双站电磁散射问题中的计算效率和稳定性,提出新的稀疏、测量和重构方法,构建一种新型压缩感知计算模型.不同于基于欠定方程的传统的压缩感知计算模型,新型计算模型首先采用按行均匀抽取阻抗矩阵的方法构造测量矩阵以获得稳定的计算结果;然后,基于Foldy-Lax方程生成多阶特征基函数并作为稀疏基对感应电流进行稀疏转换;再依据少数低阶特征基函数足以近似表征感应电流的先验条件,将恢复算法简化为最小二乘法;最后,将矩阵方程转换为一个超定系统并采用最小二乘法解出电流系数.与传统的计算模型相比,新型计算模型不仅可以获得更加稳定的精确解,还可以显著提高电大目标双站散射问题的求解效率和计算精度.数值仿真结果证明了新方法的可行性和高效性.     

正庚烷化学反应机理的简化与加速计算

详细化学反应机理的引入会给燃烧数值模拟带来巨大的困难:一方面,由于不同组分对应不同的特征时间,详细化学反应机理会导致燃烧模拟涉及到广泛的时间尺度;另一方面,随着燃料所含碳原子数目的增加,其详细化学反应机理中所含的组分数目与基元化学反应数目会呈指数增长,这直接导致计算量的急剧增加。为了解决这两方面的困难,本文以正庚烷氧化机理为例,通过化学反应机理简化(反应路径分析法)与加速算法(投影法)实现了在确保计算精度的条件下极大程度地提高计算效率。     

一种二维光栅结构衍射场计算中的快速收敛方案

基于Lalanne经验法与Gtz法向矢量法的傅里叶因式分解过程,给出了傅里叶模态层吸收法的一个快速收敛方案.通过求解解析边界轮廓函数的梯度矢量,简化了Gtz法向矢量法的傅里叶因式分解过程,使其单波长点计算时间降低两个量级.通过距离反比权重法构造4个典型方向的法向矢量场,降低了法向矢量法在傅里叶因式分解过程中的不确定性.根据这4个典型法向矢量场与Lalanne经验法,提供了5个傅里叶模态层吸收法的收敛性改进矩阵.预先对5个收敛性改进矩阵优选分析,选择一个最优矩阵进行傅里叶模态层吸收法的衍射模拟计算,可以实现快速收敛.计算结果表明,对于硅材料简单结构,优选的改进矩阵相比于非优选矩阵收敛性提高2阶左右,能有效提高衍射场计算速度.该方案可提高光栅设计和集成电路结构分析/测试的效率.     

基于自适应方法的Sn／O／H／N／C／Cl反应机理简化

计算包含详细反应机理的复杂反应流问题仍然是十分费时的,已有的反应流计算方法通常采用简化的化学反应机理.传统的机理简化方法大多基于反应条件的稳态假设,如主量组分分析法等.近年来,一种基于自适应化学理论的机理简化的新方法被提出.该方法根据设定的化学精度要求,可实现详细反应机理的最优简化.对Sn/O/H/N/C/Cl详细反应机理的简化结果表明Sn CO2=SnO CO和Sn O2=SnO O为机理中影响Sn氧化最重要的两个基元反应.     

应用改进的特征基函数法和自适应交叉近似算法快速分析导体目标电磁散射特性

特征基函数的构造是特征基函数法的关键步骤之一, 传统方法在构造特征基函数时, 需要在每个子域设置足够多的入射波激励, 生成的特征基函数个数较多, 奇异值分解时间较长. 为了加快特征基函数的构造, 本文提出了一种改进的特征基函数法. 该方法充分考虑每个子域之间的耦合作用, 求出每个子域的次要特征基函数, 从而降低入射波激励的个数, 大大减少了特征基函数的个数; 并且结合自适应交叉近似算法加速阻抗矩阵元素的计算, 提高了次要特征基函数求解和缩减矩阵构建过程中的矩阵矢量相乘的速度. 数值结果证明了本文方法的精确性和高效性. 关键词： 电磁散射 矩量法 特征基函数法 自适应交叉近似     

Systematic analysis and reduction of combustion mechanisms for ignition of multi-component kerosene surrogate

Currently, most detailed chemical kinetic mechanisms for combustion are still not comprehensive enough and update of key reaction rate is still required to improve the combustion mechanisms. The development of systematic mechanism reduction methods have made significant progress, and have greatly facilitated analysis of the reaction mechanisms and identification of important species and key reactions. In the present work, time-integrated element flux analysis is employed to analyze a skeletal combustion mechanism of a tri-component kerosene surrogate mixture, consisting of n-decane, n-propylcyclohexane, and n-propylbenzene. The results of element flux analysis indicate that major reaction pathways for each component in the surrogate model are captured by the skeletal mechanism compared with the detailed mechanism. After that, sensitivity analysis (SA) and chemical explosive mode analysis (CEMA) are conducted to identify the dominant ignition chemistry. The SA and CEMA results demonstrate that the ignition of n-decane and n-propylcyclohexane is sensitive only to the oxidation chemistry of H₂/CO and C1–C4 small hydrocarbons, while the ignition of n-propylbenzene is very sensitive to the initial reactions of n-propylbenzene and related aromatic intermediates. This demonstrates that the hierarchic structure should be maintained in the reduction of detailed mechanism of substituted aromatic fuels. The skeletal mechanism is further reduced by combining the computational singular perturbation (CSP) method and quasi steady state approximation (QSSA). A 34-species global reduced mechanism is obtained and validated over a wide range of parameters for ignition.     

DF激光器燃烧室反应流场的一种新的计算求解方法

 使用了一种新的方法来计算燃烧驱动DF激光器燃烧室多组分化学反应流场。首先引入了元素的分布方程,然后根据化学平衡的热力计算方法求解每一位置的组分及温度。这样,在计算低速流场时,就避免了处理化学反应源项引起的数值计算过程中的方程刚性问题,也减少了组分方程的数量。结果显示,这种燃烧室的注氦方式能够在一定程度上冷却燃烧室壁面。     

Simple global reduction technique based on decomposition approach

Large and complex (nonlinear) models of chemical kinetics are one of the major obstacles in simulations of reacting flows. In the present work a new approach for an automatic reduction of chemical kinetics models, the so-called Global Quasi-Linearization (GQL) method is presented. The method is similar to the ILDM and CSP approaches in the sense that it is based on a decomposition into fast/slow motions and on slow invariant manifolds, but has a global character which allows us to overcome difficulties with the application of slow invariant manifolds and significantly simplifies the construction procedure for approximation of the slow invariant system manifold. The method is implemented within the standard ILDM method and applied to a number of model examples and to a meaningful combustion chemistry model.     

A novel simulation theory and model system for multi-field coupling pipe-flow system

Due to the lack of a theoretical basis for multi-field coupling in many system-level models, a novel set of system-level basic equations for flow/heat transfer/combustion coupling is put forward. Then a finite volume model of quasi-1D transient flow field for multi-species compressible variable-cross-section pipe flow is established by discretising the basic equations on spatially staggered grids. Combining with the 2D axisymmetric model for pipe-wall temperature field and specific chemical reaction mechanisms, a finite volume model system is established; a set of specific calculation methods suitable for multi-field coupling system-level research is structured for various parameters in this model; specific modularisation simulation models can be further derived in accordance with specific structures of various typical components in a liquid propulsion system. This novel system can also be used to derive two sub-systems: a flow/heat transfer two-field coupling pipe-flow model system without chemical reaction and species diffusion; and a chemical equilibrium thermodynamic calculation-based multi-field coupling system. The applicability and accuracy of two sub-systems have been verified through a series of dynamic modelling and simulations in earlier studies. The validity of this system is verified in an air–hydrogen combustion sample system. The basic equations and the model system provide a unified universal theory and numerical system for modelling and simulation and even virtual testing of various pipeline systems.     

Simple model of inhibition of chain-branching combustion processes

A simple kinetic model has been suggested to describe the inhibition and extinction of flame propagation in reaction systems with chain-branching reactions typical for hydrocarbon systems. The model is based on the generalised model of the combustion process with chain-branching reaction combined with the one-stage reaction describing the thermal mode of flame propagation with the addition of inhibition reaction steps. Inhibitor addition suppresses the radical overshoot in flame and leads to the change of reaction mode from the chain-branching reaction to a thermal mode of flame propagation. With the increase of inhibitor the transition of chain-branching mode of reaction to the reaction with straight-chains (non-branching chain reaction) is observed. The inhibition part of the model includes a block of three reactions to describe the influence of the inhibitor. The heat losses are incorporated into the model via Newton cooling. The flame extinction is the result of the decreased heat release of inhibited reaction processes and the suppression of radical overshoot with the further decrease of the reaction rate due to the temperature decrease and mixture dilution. A comparison of the results of modelling laminar premixed methane/air flames inhibited by potassium bicarbonate (gas phase model, detailed kinetic model) with the results obtained using the suggested simple model is presented. The calculations with the detailed kinetic model demonstrate the following modes of combustion process: (1) flame propagation with chain-branching reaction (with radical overshoot, inhibitor addition decreases the radical overshoot down to the equilibrium level); (2) saturation of chemical influence of inhibitor, and (3) transition to thermal mode of flame propagation (non-branching chain mode of reaction). The suggested simple kinetic model qualitatively reproduces the modes of flame propagation with the addition of the inhibitor observed using detailed kinetic models.     

基于格子Boltzmann方法的超声速非平衡流模拟

基于D1Q4可压缩格子Boltzmann模型,按照流通矢量分裂方法的思路,采用坐标旋转技术构造求解三维带化学反应Navier-Stokes方程对流通量求解器.结合有限体积法求解三维化学非平衡流Navier-Stokes方程,采用时间算子分裂算法解决化学反应刚性问题,数值模拟超声速化学非平衡流的三个经典算例.数值结果表明:在高马赫数下,采用D1Q4可压缩格子Boltzmann模型构造的三维对流通量求解器数值模拟中没有出现非物理解,同时在超声速化学非平衡流场中正确分辨激波、燃烧波等物理现象,精度和分辨率均较高,验证了本文构造的三维对流通量求解器的可靠性,拓宽了D1Q4可压缩格子Boltzmann模型的应用范围,为计算超声速化学非平衡流提供一种新方法.     

Transported PDF simulation of turbulent CH4/H2 flames under MILD conditions with particle-level sensitivity analysis

Transported probability density function (TPDF) simulation with sensitivity analysis has been conducted for turbulent non-premixed CH₄/H₂ flames of the jet-into-hot-coflow (JHC) burner, which is a typical model to emulate moderate or intense low oxygen dilution combustion (MILD). Specifically, two cases with different levels of oxygen in the coflow stream, namely HM1 and HM3, are simulated to reveal the differences between MILD and hot-temperature combustion. The TPDF simulation well predicts the temperature and species distributions including those of OH, CO and NO for both cases with a 25-species mechanism. The reduced reaction activity in HM1 as reflected in the peak OH concentration is well correlated to the reduced oxygen in the coflow stream. The particle-level local sensitivities with respect to mixing and chemical reaction further show dramatic differences in the flame characteristics. HM1 is less sensitive to mixing and reaction parameters than HM3 due to the suppressed combustion process. Specifically, for HM1 the sensitivities to mixing and chemical reactions have comparable magnitude, indicating that the combustion progress is controlled by both mixing and reaction in MILD combustion. For HM3, there is however a change in the combustion mode: during the flame initialization, the combustion progress is more sensitive to chemical reactions, indicating that finite-rate chemistry is the controlling process during the autoignition process for flame stabilization; at further downstream where the flame has established, the combustion progress is controlled by mixing, which is characteristic of nonpremixed flames. An examination of the particles with the largest sensitivities reveals the difference in the controlling mixtures for flame stabilization, namely, the stoichiometric mixtures are important for HM1, whereas, fuel-lean mixtures are controlling for HM3. The study demonstrates the potential of TPDF simulations with sensitivity analysis to investigate the effects of finite-rate chemistry on the flame characteristics and emissions, and reveal the controlling physio-chemical processes in MILD combustion.     

旋流燃烧器复合小火焰模型的大涡模拟

对低旋燃烧器内的流动和燃烧进行了大涡模拟,其中化学反应分别采用传统的扩散小火焰模型和所提出的复合小火焰模型描述。复合小火焰模型借助于燃烧区索引的概念区分当地的燃烧模式,若当地的燃烧为扩散燃烧,则调用扩散小火焰库,否则调用预混小火焰库。数值结果与实验数据的对比表明,采用大涡模拟方法结合小火焰模型能够很好地模拟实验室尺度的低旋燃烧器,且采用复合小火焰模型能够得到更加符合实际的结果。     

自定义标量法模拟丙烷燃烧过程

采用自定义标量法模拟丙烷扩散燃烧,该方法通过把反应组分定义为Fluent程序的自定义标量、化学反应速率作为源项求解质量、动量、能量和组分守恒方程,并用化学反应引起的能量变化修正能量方程.考虑了详细的化学反应机理,整个燃烧反应机理包括27种化学物质(不含N2)和83个基元反应.合理地模拟出了丙烷的燃烧过程,并将火焰的长度、温度、丙烷、氧气以及中间产物的分布与实验数据进行比较.     

Multi-environment probability density function method for modelling turbulent combustion using realistic chemical kinetics

A computational fluid dynamics (CFD) tool for performing turbulent combustion simulations that require finite-rate chemistry is developed and tested by modelling a series of bluff-body stabilized flames that exhibit different levels of finite-rate chemistry effects ranging from near equilibrium to near global extinction. The new modelling tool is based on the multi-environment probability density function (MEPDF) methodology and combines the following: the direct quadrature method of moments (DQMOM); the interaction-by-exchange-with-the-mean (IEM) mixing model; and realistic combustion chemistry. Using DQMOM, the MEPDF model can be derived from the transport PDF equation by depicting the joint composition PDF as a weighted summation of a finite number of multi-dimensional Dirac delta functions in the composition space. The MEPDF method with multiple reactive scalars retains the unique property of the joint PDF method of treating chemical reactions exactly. However, unlike the joint PDF methods that typically must resort to particle-based Monte-Carlo solution schemes, the MEPDF equations (i.e. the transport equations of the weighted delta-peaks) can be solved by traditional Eulerian grid-based techniques. In the current study, a pseudo time-splitting scheme is adopted to solve the MEPDF equations; the reaction source terms are computed with a highly efficient and accurate in-situ adaptive tabulation (ISAT) algorithm. A 19-species reduced mechanism based on quasi-steady state assumptions is used in the simulations of the bluff-body flames. The modelling results are compared with the experimental data, including mixing, temperature, major species and important minor species such as CO and NO. Compared with simulations using a Monte-Carlo joint PDF method, the new approach shows comparable accuracy.