煤油简化动力学和ISAT在超燃计算中的应用

利用基于``准稳态'方法建立的模型简化软件包SPARCK, 从建立的详细模型出发得到了一个包含22组分18步总包反应的煤油简化动力学模型. 简化模型计算得到的点火延迟时间与文献计算结果和实验结果相一致, 验证了模型的有效性. 采用简化模型和当地自适应建表(ISAT)方法, 对超燃冲压发动机进行了二维并行数值模拟, 计算得到的壁面压力分布与试验结果吻合较好, 表明简化模型能够很好地用来模拟煤油燃料超燃发动机内部的复杂燃烧过程. 在并行计算环境下, 和直接积分方法相比, 该方法将化学反应项的计算速度提高了3.73倍, 大大提高了计算效率.      

C7H16-O2-N2预混气体压缩点火过程的数值模拟

采用庚烷氧化的最新化学反应动力学机理(包含57种组分,290个基元反应)对模型燃烧室内的庚烷 空气混合气的压缩点火过程进行了数值模拟。计算了不同初始压力、不同初始温度下的点火过程;预测了燃烧室内部分稳定物质和自由基的摩尔分数及其在各个反应中的产生或消耗速率,以及温度和压力等参数随时间的变化过程,并根据计算结果从化学反应动力学机理的角度讨论了庚烷的压缩点火过程。     

Recent progress and challenges in fundamental combustion research（燃烧基础研究的进展和挑战）

超过80%的世界的能源转换是由燃烧方法来实现的. 发展可利用替代燃料的清洁和高效的新型发动机是解决可持续能源发展的关键之一. 在燃烧研究领域,实现这一目标的挑战是要揭示从燃料分子到发动机的多尺度燃烧过程中化学反应和火焰动力学机理,发展高效,定量的数值模拟方法和开发新的燃烧技术. 本文从7个方面综述最近几年燃烧领域的基础燃烧研究的进展和挑战. 它们包括低温清洁燃烧的发动机技术,极限条件下的燃烧机理和现象,替代燃料和混合燃料模型,多尺度化学反应模拟方法,高压燃烧反应动力学,基础燃烧的实验方法,和先进测量技术. 本文首先介绍均值充量压缩点火（HCCI）,反应控制压缩点火（RCCI）以及增压燃烧等新型发动机的概念,评述燃料特性和低温燃烧反应过程对湍流燃烧和发动机的影响,讨论发展基础燃烧研究的必要性. 第二,综述燃料浓度分层燃烧,稀薄燃烧,冷炎燃烧,以及等离子体助燃等极限燃烧条件下的新的燃烧现象和火焰机制. 第三,以航空煤油和生物柴油为例来讨论建立模拟真实燃料和替代燃料的混合燃料模型的方法. 介绍活性基指数和输运加权的反应焓的概念并用来比较燃料的高温反应特性和评价燃料的分子结构对燃烧特性的影响. 第四,评述详细化学反应机理简化的方法. 介绍多时间尺度（MTS）的化学反应的模拟和动态关联性自适应机理简化（CO-DAC）的方法来提高详细化学反应机理的计算效率. 第五,讨论高压燃烧的火焰传播速度的实验测量结果以及高压燃烧化学反应机理所存在的问题,并分析高压燃烧的关键组分和反应路径. 第六,评述测量火焰速度和组分等基础燃烧实验方法和模型中的问题和误差来源. 介绍一些改进测量方法和提高测量精度的方法. 最后,介绍测量低温燃烧中的关键组分和自由基的测量方法和最新进展.      

气相爆轰波胞格尺度与点火延迟时间关系研究

讨论点火延迟时间和爆轰波胞格尺度的内在关系,将点火延迟时间作为特征参量来模拟胞格尺度. 分别对两个总包单步化学反应模型和一个基元反应模型的点火延迟时间进行了数值模拟研究. 对于满足当量比的氢气/空气混合气体,分析了不同初始压力下点火延迟时间随初始温度的变化关系. 研究表明:总包单步反应模型的点火延迟时间不随压力变化,且与初始温度呈线性关系. 基元反应模型的点火延迟时间随压力变化,而且存在理论上的S 型曲线,但是在拐点区域和低温区域与CHEMKIN 计算的结果相差1~3 个量级. 现有模型模拟的胞格尺度普遍偏小,其相应的点火延迟时间也偏小,胞格尺度与点火延迟时间具有正相关性. 入射激波后的气体的点火延迟时间与三波点的运动周期一致,是定量化模拟胞格的关键因素.      

STUDY ON THE RELATIONSHIP BETWEEN IGNITION DELAY TIME AND GASEOUS DETONATION CELL SIZE

讨论点火延迟时间和爆轰波胞格尺度的内在关系,将点火延迟时间作为特征参量来模拟胞格尺度. 分别对两个总包单步化学反应模型和一个基元反应模型的点火延迟时间进行了数值模拟研究. 对于满足当量比的氢气/空气混合气体,分析了不同初始压力下点火延迟时间随初始温度的变化关系. 研究表明:总包单步反应模型的点火延迟时间不随压力变化,且与初始温度呈线性关系. 基元反应模型的点火延迟时间随压力变化,而且存在理论上的S 型曲线,但是在拐点区域和低温区域与CHEMKIN 计算的结果相差1~3 个量级. 现有模型模拟的胞格尺度普遍偏小,其相应的点火延迟时间也偏小,胞格尺度与点火延迟时间具有正相关性. 入射激波后的气体的点火延迟时间与三波点的运动周期一致,是定量化模拟胞格的关键因素.     

基于灵敏度分析的氢氧气体高温快速反应模型研究

利用详细的化学反应机理模拟了氢氧混合气体定容高温快速反应过程,详细反应机理包括8种反应组分的20个基元反应;计算了快速反应中的主要反应物、中间产物和生成物的浓度变化过程,并利用灵敏度分析原理计算了各基元反应速率对[H]和气体温度的一阶灵敏度系数;比较灵敏度系数大小确定详细反应机理中的主、次反应通道,得到只包含9个基元反应的简化反应模型。简化模型和详细模型的参数计算结果基本一致;找出控制氢氧混合气体快速反应速率的关键反应步骤为H＋O2＋M=HO2＋M和O＋OH=O2＋H,[H]是控制反应进程的最重要组分。     

基于详细化学反应动力学的激光点火模型

为研究含能材料在激光作用下的点火特性,从基本守恒方程组出发,基于详细化学反应动力学模型,建立了含能材料激光点火的气相模型.利用所建立的模型对RDX在激光辐照下的点火过程进行了数值模拟,得到了点火过程中的瞬时温度分布和组分分布,对点火特性进行了分析.计算得到的不同激光功率密度下的RDX点火延迟时间与文献结果一致.     

高马赫数下超声速燃烧的自点火查表方法

超燃冲压发动机燃烧室工作在高马赫数工况时, 入口来流空气的总焓非常高, 自点火在高焓条件下成为维持火焰稳定的重要物理化学过程. 本文借鉴火焰面/进度变量模型的降维思路, 发展了一种基于化学动力学的自点火建表方法. 通过定义混合分数和进度变量将复杂多维的化学反应降维, 并成功将数据库方法结合到现有的大涡模拟求解器中. 经过测试和验证, 该方法初步具备对超声速自点火燃烧进行仿真描述的能力. 针对自点火诱导的超声速燃烧问题开展数值模拟, 该方法通过查表的方式有效降低了化学反应求解过程中的计算量. 在采用详细化学反应机理时能够准确地再现自点火行为和火焰结构, 并且预测的温度和重要组分分布与实验吻合较好.      

膛口反应流并行数值模拟

采用轴对称多组分N-S方程对含有高速运动弹丸的膛口反应流进行了数值模拟.控制方程采用时间分裂方法并在大型计算机上采用MPI方法进行多核并行求解,其中对流项采用二阶AUSM+格式和MUSCL插值方法进行处理,燃气采用氢气-空气混合气,反应机理为9组分19步基元反应.对于弹丸引起的网格运动,采用嵌套网格法处理.并行验证算例与串行计算结果一致,采用20个CPU计算时效率为64％.根据数值结果详细讨论了发射过程中的气体动力学和化学动力学过程,并且通过对两种条件下的计算结果比较分析了化学反应对膛口流场发展的影响.结果表明,上述算法能够较为正确地模拟弹丸和化学反应对膛口流场的影响,并大大提高了计算速度.     

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``自燃'是燃料化学动力学控制的基本燃烧现象. 本文通过正庚 烷详细化学动力学机理和简化骨干机理相结合的研究方法,验证了Livengood-Wu ``爆震累积临界值'概念(knock integral approach). 证明当反应H$\cdot``自燃'是燃料化学动力学控制的基本燃烧现象. 本文通过正庚 烷详细化学动力学机理和简化骨干机理相结合的研究方法,验证了Livengood-Wu ``爆震累积临界值'概念(knock integral approach). 证明当反应H$\cdot ``自燃'是燃料化学动力学控制的基本燃烧现象. 本文通过正庚 烷详细化学动力学机理和简化骨干机理相结合的研究方法,验证了Livengood-Wu ``爆震累积临界值'概念(knock integral approach). 证明当反应H$\cdot ``自燃'是燃料化学动力学控制的基本燃烧现象. 本文通过正庚 烷详细化学动力学机理和简化骨干机理相结合的研究方法,验证了Livengood-Wu ``爆震累积临界值'概念(knock integral approach). 证明当反应H$\cdot"自燃"是燃料化学动力学控制的基本燃烧现象.本文通过正庚烷详细化学动力学机理和简化骨干机理相结合的研究方法,验证了Livengoodo-Wu"爆震累积临界值"概念(knock integral approach).证明当反应H·+O_2=O·+OH·的高活化能势垒被击穿,形成高浓度OH自由基,混合气释放出大量的热量,系统温度急剧升高,自燃发生.本文还介绍了"均质压燃、低温燃烧"技术的研究进展,燃料自燃过程的控制是现代内燃机技术的重要内容.     

Large-Eddy Simulation of Turbulent Flow Around a Finite-Height Wall-Mounted Square Cylinder Within a Thin Boundary Layer

The paper describes the results of a computational study of the auto-ignition of a fuel spray under Exhaust Gas Recirculation (EGR) conditions, a technique used to reduce the production of NO_x. Large Eddy Simulation (LES) is performed, and the stochastic field method is used for the solution of the joint sub-grid probability density function (pdf) of the chemical species and energy. The fuel spray is n-heptane, a diesel surrogate and its chemical kinetics are described by a reduced mechanism involving 22 species and 18 reaction steps. The method is applied to a constant volume combustion vessel able to reproduce EGR conditions by the ignition of a hot gas mixture previously introduced into the chamber. Once the prescribed conditions are reached the fuel is then injected. Different EGR conditions in terms of temperature and initial ambient chemical composition are simulated. The results are in good overall agreement with measurements both regarding the ignition delay times and the lift-off heights.     

低压富燃预混甲苯火焰的动力学模型研究

发展了包含209个物种和1139个反应的甲苯燃烧模型,并对甲苯在4.0kPa下的富燃预混火焰的化学结构进行了数值模拟. 结果表明本模型能够很好地预测主要火焰物种以及与甲苯向最终产物演化过程相关的中间体的浓度变化. 通过生成速率分析和敏感度分析,得到了在富燃火焰条件下甲苯分解和氧化的主要路径. 结果显示,甲苯在富燃火焰中主要分解为苄基、苯和苯基,而它们又经过解离或氧化过程进一步生成环戊二烯基和炔丙基,并最终生成一氧化碳.      

Development of efficient and accurate skeletal mechanisms for hydrocarbon fuels and kerosene surrogate

In this paper,the methodology of the directed relation graph with error propagation and sensitivity analysis(DRGEPSA),proposed by Niemeyer et al.(Combust Flame 157:1760-1770.2010).and its differences to the original directed relation graph method are described.Using DRGEPSA,the detailed mechanism of ethylene containing 71 species and 395 reaction steps is reduced to several skeletal mechanisms with different error thresholds.The 25-species and 131-step mechanism and the 24-species and115-step mechanism are found to be accurate for the predictions of ignition delay time and laminar flame speed.Although further reduction leads to a smaller skeletal mechanism with 19 species and 68 steps,it is no longer able to represent the correct reaction processes.With the DRGEPSA method,a detailed mechanism for n-dodecane considering low-temperature chemistry and containing 2115 species and8157 steps is reduced to a much smaller mechanism with249 species and 910 steps while retaining good accuracy.If considering only high-temperature(higher than 1000 K)applications,the detailed mechanism can be simplified to even smaller mechanisms with 65 species and 340 steps or48 species and 220 steps.Furthermore,a detailed mechanism for a kerosene surrogate having 207 species and 1592 steps is reduced with various error thresholds and the results show that the 72-species and 429-step mechanism and the66-species and 392-step mechanism are capable of predicting correct combustion properties compared to those of the detailed mechanism.It is well recognized that kinetic mechanisms can be effectively used in computations only after they are reduced to an acceptable size level for computation capacity and at the same time retaining accuracy.Thus,the skeletal mechanisms generated from the present work are expected to be useful for the application of kinetic mechanisms of hydrocarbons to numerical simulations of turbulent or supersonic combustion.     

Numerical Simulation of Delft-Jet-in-Hot-Coflow (DJHC) Flames Using the Eddy Dissipation Concept Model for Turbulence–Chemistry Interaction

In this paper, we report results of a numerical investigation of turbulent natural gas combustion for a jet in a coflow of lean combustion products in the Delft-Jet-in-Hot-Coflow (DJHC) burner which emulates MILD (Moderate and Intense Low Oxygen Dilution) combustion behavior. The focus is on assessing the performance of the Eddy Dissipation Concept (EDC) model in combination with two-equation turbulence models and chemical kinetic schemes for about 20 species (Correa mechanism and DRM19 mechanism) by comparing predictions with experimental measurements. We study two different flame conditions corresponding to two different oxygen levels (7.6% and 10.9% by mass) in the hot coflow, and for two jet Reynolds number (Re = 4,100 and Re = 8,800). The mean velocity and turbulent kinetic energy predicted by different turbulence models are in good agreement with data without exhibiting large differences among the model predictions. The realizable k-ε model exhibits better performance in the prediction of entrainment. The EDC combustion model predicts too early ignition leading to a peak in the radial mean temperature profile at too low axial distance. However the model correctly predicts the experimentally observed decreasing trend of lift-off height with jet Reynolds number. A detailed analysis of the mean reaction rate of the EDC model is made and as possible cause for the deviations between model predictions and experiments a low turbulent Reynolds number effect is identified. Using modified EDC model constants prediction of too early ignition can be avoided. The results are weakly sensitive to the sub-model for laminar viscosity and laminar diffusion fluxes.     

H2O and CO2 Dilution in MILD Combustion of Simple Hydrocarbons

MILD combustion is a very attractive technology because of its intrinsic features for energy production from diluted gas deriving from bio- or thermochemical degradation of biomass. An effective use of such a technology for diluted fuel requires a thorough analysis of ignition and oxidation behavior to highlight the potential effects of the different fuel components on the basis of temperature and diluent/oxygen/fuel mixture composition. In this work, ignition and oxidation of a model gas surrogate for the gaseous fraction of biomass pyrolysis products containing C₁-C₂ species, CO and CO₂ were experimentally and numerically studied over a wide range of temperature and overall composition in the presence of large amounts of CO₂ or H₂O. Experimental results showed that such species significantly alter the evolution of the ignition process in dependence on temperature range and mixture composition. Several kinetic models were tested to simulate experimental results. Significant discrepancies occur, especially in the case of steam dilution. Numerical analyses suggested that such diluents acted mainly as third body species at low temperatures, conditioning both radical production pathways and the relative weight of C₁ oxidation/recombination routes, while strongly interacting with the H₂/O₂ high temperature branching mechanisms at high temperatures. Further analyses are mandatory to improve the predictability of the models and extend the applicability of the chemical schemes to non-standard conditions.     

调控燃烧室燃料初始分布建立稳定旋转爆轰波的方法

旋转爆轰发动机具有比传统航空航天发动机更高的燃烧效率，近年来引起人们的关注。其中，点火启动过程尤为重要。为达到一次点火就能在燃烧室内建立稳定旋转爆轰波的目的，本文提出通过控制点火前燃料初始分布来建立稳定旋转爆轰波的方法，并基于纳维-斯托克斯方程与10组分27可逆反应基元化学反应模型的数值模拟验证了该方法的可行性。对旋转爆轰波传播特性的研究表明，燃料在发动机燃烧室中的分布是影响旋转爆轰波建立的关键。在燃料喷注压力较低时此影响尤为明显，它决定了爆轰波发展第一周期内波前燃料层厚度。而波前燃料层与波的稳定传播密切相关。基于该方法，本文对燃烧室初始流速为360 m/s，喷注总压0.4 MPa的旋转爆轰发动机实现了点火至稳定爆轰，得到的爆轰波传播平均速度为1 604 m/s，频率为5 347.6 Hz。此外，燃料初始填充率作为燃料初始分布的量化指标，文中给出了它建立稳定旋转爆轰时的临界范围。     

Numerical simulation of hydrogen–air reacting flows in rectangular channels with catalytic surface reactions

In this work a prediction was numerically modeled for a catalytically stabilized thermal combustion of a lean homogeneous mixture of air and hydrogen. The mixture flows in a narrow rectangular channel lined with a thin coating of platinum catalyst. The solution using an in-house code is based on the steady state partial differential continuity, momentum and energy conservation equations for the mixture and species involved in the reactions. A marching technique is used along the streamwise direction to solve the 2-D plane-symmetric laminar flow of the gas. Two chemical kinetic reaction mechanisms were included; one for the gas phase reactions consisting of 17 elementary reactions; of which 7 are forward–backward reactions while the other mechanism is for the surface reactions—which are the prime mover of the combustion under a lean mixture condition—consisting of 16 elementary reactions. The results were compared with a former congruent experimental work where temperature was measured using thermocouples, while using PLIF laser for measuring water and hydrogen mole fractions. The comparison showed good agreement. More results for the velocities, mole fractions of other species were carried out across the transverse and along the streamwise directions providing a complete picture of overall mechanism—gas and surface—and on the production, consumptions and travel of the different species. The variations of the average OH mole fraction with the streamwise direction showed a sudden increase in the region where the ignition occurred. Also the rate of reactions of the entire surface species were calculated along the streamwise direction and a surface water production flux equation was derived by calculating the law of mass action’s constants from the concentrations of hydrogen, oxygen and the rate of formation of water near the surface.