A three-parameter shooting method as applied to a problem in combustion theory

The two-step reaction A + X → 2X, 2X + M → 2P + M is considered, with high activation energy Arrhenius kinetics in the first step and zero activation energy in the second. A model of an assumed thin flame layer is shown to have a solution, using a three parameter shooting method and topological degree theory.     

Thermo-chemical manifold reduction for tabulated chemistry modeling. Temperature and dilution constraints for smooth combustion reactors

New scenarios for energy systems pointed out the importance of designing innovative combustion systems. In this context, high levels of internal dilution and preheating show interesting features related to low emissions, smooth temperature gradients, absence of visible flame and large fuel and load flexibility. Those characteristics are very difficult to obtain simultaneously with conventional combustion processes in the same device.The large-scale utilization of such novel concepts relies on the developments of proper modeling tools that should consider the multiple physical phenomena involved under distributed ignition. A challenging modeling aspect is related to the strong coupling between fluid-dynamics and kinetic time scales that implies the use of detailed mechanisms. Moreover, the heat transfer mechanisms and the heat loss at walls play key roles.In this context, tabulated chemistry methods are viable solutions to represent the thermo-chemical pattern in combustion systems with internal recirculation. However, the identification of adequate controlling variables for these systems is not trivial. In fact, in addition to mixture fraction and progress variable, an internal dilution and a heat loss parameter must be considered, leading to a 4-dimensional thermo-chemical manifold, with an inherent increase of computational costs.In this work a novel tabulation procedure is proposed in order to represent such comprehensive manifold taking into account the primary role of the internal recirculation on system reactivity.Moreover, a reduction of the thermo-chemical manifold was carried out by exploiting active interconnections between experiments and computations and embedding physical and process constraints based on measurable quantities obtained from experiments. These constrains are related to minimum ignition and maximum attainable process temperatures, heat loss through the surroundings and recirculation rate. The reliability of the proposed approach was assessed by comparing the reduced manifolds to the measured data for a cyclonic burner operating under massive internal dilution levels.     

Dual timestepping methods for detailed combustion chemistry

In this work, we develop and study several dual time integration methods for the solution of stiff, explosive differential equations governing combustion chemistry. Dual time integration is an implicit method wherein the sub-iteration process of each timestep is performed as a steady-state integration process, rather than the commonly used Newton–Raphson method. This allows stabilisation when nonlinear ignition events are contained within a timestep, providing considerable freedom in the choice of resolved phenomena. Timesteps may be chosen so as to resolve relatively long process timescales accurately rather than fast chemical timescales, something not possible with the common Newton's method. We illustrate this method using several backward difference formula methods and demonstrate the efficacy of our method in resolving low-frequency solutions of continuous flow stirred-tank reactors with periodic ignition–extinction events. We are able to step over ignition–extinction events with our stable, adaptive dual time method, and we study numerical convergence and error scaling on process timescales.     

A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most time-consuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme.     

Multidimensional chemistry coordinate mapping approach for combustion modelling with finite-rate chemistry

A multidimensional chemistry coordinate mapping (CCM) approach is presented for efficient integration of chemical kinetics in numerical simulations of turbulent reactive flows. In CCM the flow transport is integrated in the computational cells in physical space, whereas the integration chemical reactions are carried out in a phase space made up of a few principal variables. Each cell in the phase space corresponds to several computational cells in the physical space, resulting in a speedup of the numerical integration. In reactive flows with small hydrocarbon fuels two principal variables have been shown to be satisfactory to construct the phase space. The two principal variables are the temperature (T) and the specific element mass ratio of the H atom (J _H). A third principal variable, σ=?J _H·?J _H, which is related to the dissipation rate of J _H, is required to construct the phase space for combustion processes with an initially non-premixed mixture. For complex higher hydrocarbon fuels, e.g. n-heptane, care has to be taken in selecting the phase space in order to model the low-temperature chemistry and ignition process. In this article, a multidimensional CCM algorithm is described for a systematic selection of the principal variables. The method is evaluated by simulating a laminar partially remixed pre-vaporised n-heptane jet ignition process. The CCM approach is then extended to simulate n-heptane spray combustion by coupling the CCM and Reynolds averaged Navier–Stokes (RANS) code. It is shown that the computational time for the integration of chemical reactions can be reduced to only 3–7%, while the result from the CCM method is identical to that of direct integration of the chemistry in the computational cells.     

A new method to study complex materials in solid state chemistry: application to chalcogenide materials

We show that a combined application of Mössbauer spectroscopy and other experimental tools such as X‐ray photoelectron spectroscopy, X‐ray absorption spectroscopy and nuclear magnetic resonance provides a coherent picture of the local electronic structure in chalcogenide materials. In order to develop this idea we propose an analysis of the Sn, Sb and Te local electronic structures for three different systems of materials. The first example concerns the In–Sn–S system. We show that Li insertion in In₁₆Sn₄S₃₂ leads to changes of the Sn oxidation states from Sn(IV) to Sn(II). The second example concerns materials of the Tl–Sb–S system. We show that variations of the ¹²¹Sb Mössbauer isomer shift and surface of the first peak of the X‐ray absorption spectra at the Sb L_III edge can be linearly correlated because of the main influence of the Sb 5s electrons. This is explained by changes in the local environment of the Sb atoms. The last example concerns the crystalline phases of the Tl–Sn–Te system. The formal oxidation numbers of the Te atoms are determined from ¹²⁵Te Mössbauer spectroscopy and X‐ray photoelectron spectroscopy. They are related to the different types of bonds involving the Te atoms in the Tl–Sn–Te compounds.     

Evaluation of deconvolution modelling applied to numerical combustion

A possible modelling approach in the large eddy simulation (LES) of reactive flows is to deconvolve resolved scalars. Indeed, by inverting the LES filter, scalars such as mass fractions are reconstructed. This information can be used to close budget terms of filtered species balance equations, such as the filtered reaction rate. Being ill-posed in the mathematical sense, the problem is very sensitive to any numerical perturbation. The objective of the present study is to assess the ability of this kind of methodology to capture the chemical structure of premixed flames. For that purpose, three deconvolution methods are tested on a one-dimensional filtered laminar premixed flame configuration: the approximate deconvolution method based on Van Cittert iterative deconvolution, a Taylor decomposition-based method, and the regularised deconvolution method based on the minimisation of a quadratic criterion. These methods are then extended to the reconstruction of subgrid scale profiles. Two methodologies are proposed: the first one relies on subgrid scale interpolation of deconvolved profiles and the second uses parametric functions to describe small scales. Conducted tests analyse the ability of the method to capture the chemical filtered flame structure and front propagation speed. Results show that the deconvolution model should include information about small scales in order to regularise the filter inversion. a priori and a posteriori tests showed that the filtered flame propagation speed and structure cannot be captured if the filter size is too large.     

Large-scale parallel simulations of turbulent combustion using combined dimension reduction and tabulation of chemistry

Simulations of turbulent reacting flows with chemistry represented using detailed kinetic model involving a large number of species and reactions are computationally expensive. Here we present a combined dimension reduction and tabulation strategy for implementing chemistry in large scale parallel Large-Eddy Simulation (LES)/Probability Density Function (PDF) computations of turbulent reacting flows. In this approach, the dimension reduction is performed using the Rate Controlled Constrained-Equilibrium (RCCE) method, and tabulation of the reduced space is performed using the In Situ Adaptive Tabulation (ISAT) algorithm. In addition, we use x2f_mpi — a Fortran library for parallel vector-valued function evaluation (used with ISAT in this context) — to efficiently redistribute the chemistry workload among the participating cores in parallel LES/PDF computations to reduce the overall wall clock time of the simulation. We test three parallel strategies for redistributing the chemistry workload, namely (a) PLP, purely local processing; (b) URAN, the uniform random distribution of chemistry computations among all cores following an early stage of PLP; and (c) P-URAN, a Partitioned URAN strategy that redistributes the workload within partitions or subsets of the cores. To demonstrate the efficiency of this combined approach, we perform parallel LES/PDF computations (on 1024 cores) of the Sandia Flame D with chemistry represented using a 38-species C₁–C₄ skeletal mechanism. We show that relative to using ISAT alone with the 38-species full representation, the combined ISAT/RCCE approach with 10 represented species (i) predicts time-averaged mean and standard deviation statistics with a normalized root-mean-square difference of less than 3% (30 K) in temperature, less than 2% (0.02 kg/m³) in density, less than 2.5% in mass fraction of major species, and less than 8% in mass fraction of minor species of interest; and (ii) reduces the simulation wall clock time by over 40% with the P-URAN strategy.     

燃烧场参数的激光诊断技术研究

 介绍了燃烧场参数的激光诊断技术的研究进展，给出了用自发拉曼散射、激光诱导荧光、相干反斯托克斯拉曼散射法诊断燃烧场温度和组分的实验系统和部分实验结果，单次测量火焰的温度和组分浓度相对误差小于10%；利用平面激光诱导荧光技术获得了稳定燃烧场二维OH荧光图像，并分析了激光作用区域火焰二维温度场的分布。     

Comparison of gas-phase mechanisms applied to RDX combustion model

Two detailed gas-phase chemical mechanisms for RDX – Yetter and coworkers, herein ‘Y2’ [K. Prasad, R.A. Yetter, M.D. Smooke, Combust. Sci. Technol. 124 (1997) p. 35.]; Cal. Tech. group, herein ‘CTM’ [(a) A.D. Chakraborty, R.P. Muller, S. Dasgupta, W.A. Goddard, III, J. Phys. Chem. A 104 (2000) 2261. (b) D. Chakraborty, R.P. Muller, S. Dasgupta, W.A. Goddard, III, J. Comput. Aided Mater. Des. 8 (2001) 203. (c) D. Chakraborty, R.P. Muller, S. Dasgupta, W.A. Goddard, III, Available from: http://www.wag.caltech.edu/home/rpm/projects/hedm/] – have been tested using a recently developed combustion model. The results are compared with each other and experimental data. Burning rates predicted using CTM are about 15% higher than Y2, but both compare well with experimental data across a wide pressure range. Also, majority species profiles are in reasonable agreement with data from a 0.5 atm pressure experiment. However, comparison of predicted trace species profiles to experiments indicates neither mechanism reproduces all measured trace species well; furthermore, most of these trace species occur along main reaction pathways. Detailed chemical analysis indicates the main initial RDX reaction is surprisingly very different for the two mechanisms. NO₂ scission dominates using Y2, but HONO elimination dominates using CTM, in spite of the NO₂ scission reaction having by far the largest RDX decomposition rate coefficient in each mechanism. Analysis shows the unexpected result using CTM is due to a curious global kinetics phenomenon arising in the product pathway: the ring-opening reaction, RDXR → RDXRO, where RDXR is the cyclic radical formed upon NO₂ scission, has a much smaller rate coefficient in CTM compared to Y2. This causes the reaction to be a bottleneck, and so the NO₂ scission reaction goes into partial equilibrium rather than being forwards. Tests were performed to see how the predicted burning rates would be affected by changes in some of the most sensitive rate parameters. Some of the key parameters leading to the differing predictions have been identified. These results will help guide future efforts to understand and develop an accurate representation of the actual RDX combustion chemistry.     

燃烧场参数的激光诊断技术研究

介绍了燃烧场参数的激光诊断技术的研究进展,给出了用自发拉曼散射、激光诱导荧光、相干反斯托克斯拉曼散射法诊断燃烧场温度和组分的实验系统和部分实验结果,单次测量火焰的温度和组分浓度相对误差小于10%;利用平面激光诱导荧光技术获得了稳定燃烧场二维OH荧光图像,并分析了激光作用区域火焰二维温度场的分布。     

A new ignition time model applied to super knock

An ignition time model is developed to model super knock in a compression engine. The model assumes that thermoacoustic interaction is the primary mechanism for the onset of super knock. By ignoring diffusive effects, a simple transport equation for the time to ignition of a fluid particle is derived. The significantly reduced cost of the chemistry model allows for complex hydrocarbon fuels to be simulated. Additionally, a zonal model for the secondary ignition of a charge due to the action of an expanding flame is developed. The flame compresses the unburned gas, causing the temperature and pressure to rise, which yields a pre-ignition in the unburned gas before the charge is engulfed by the flame. It is shown that the ignition time model compares well to the detailed chemical model with less than 1% difference in the prediction of ignition delay. Using this ignition time model, a multi-dimensional simulation of super knock in a rapid compression machine corresponding to the configuration of Wang et al. [1] is performed. It is found that interaction of the shock with the flame and the side wall of the cylinder significantly enhances the strength of the shock, and the in-cylinder pressure exceeds 300 bar. From the pressure rise predicted by the simulation, it is concluded that simulated ignition is a super knock event. Since the ignition time model excludes diffusive effects on the chemistry, it is proposed that acoustic resonance of the cylinder is the primary driver in the development of super knock for the configuration under examination and that inhomogeneous ignition due to transient flame compression could be a key mechanism for super knock.     

单脉冲BOXCARS技术在瞬态燃烧场测温中的应用

 用单脉冲交叉相干反斯托克斯喇曼散射技术测量了两种不同固体燃剂的瞬态燃烧场的温度。对燃烧场进行了优化，给出了在燃烧场中取得的部分典型单脉冲CARS光谱及其理论拟合结果，得到了燃烧场的温度及其随高度的分布；稳定燃烧时两种燃剂燃烧场的温度基本保持不变，平均值分别为2 260，2 090K；测量了实验的纵向空间分辨率。结果表明，BOXCARS技术能较好地完成复杂的瞬态燃烧场温度的测量工作。     

A control method applied to mixed traffic flow for the coupled-map car-following model

In light of previous work [Phys. Rev. E 60 4000 （1999）], a modified coupled-map car-following model is proposed by considering the headways of two successive vehicles in front of a considered vehicle described by the optimal velocity function. The non-jam conditions are given on the basis of control theory. Through simulation, we find that our model can exhibit a better effect as p = 0.65, which is a parameter in the optimal velocity function. The control scheme, which was proposed by Zhao and Gao, is introduced into the modified model and the feedback gain range is determined. In addition, a modified control method is applied to a mixed traffic system that consists of two types of vehicle. The range of gains is also obtained by theoretical analysis. Comparisons between our method and that of Zhao and Gao are carried out, and the corresponding numerical simulation results demonstrate that the temporal behavior of traffic flow obtained using our method is better than that proposed by Zhao and Gao in mixed traffic systems.     

A new perturbative approximation applied to supersymmetric quantum field theory

We show that a recently proposed graphical perturbative calculational scheme in quantum field theory is consistent with global supersymmetry invariance. We examine a two-dimensional supersymmetric quantum field theory in which we do not know of any other means for doing analytical calculations. We illustrate the power of this new technique by computing the ground-state energy density E to second order in this new perturbation theory. We show that there is a beautiful and delicate cancellation between infinite classes of graphs which leads to the result that E=0.     

A method for the transverse modulation of reactive flows with application to combustion instability

A method allowing the transverse excitation of non-reactive or reactive flows is described. The method relies on a characteristic wave modulation applied on the lateral sides of the computational domain. It is shown that this procedure can be used to induce a transverse sloshing motion in the region of interest. Two two-dimensional geometries are studied: in the first, the flow features one or two wakes embedded in a high-speed stream; the second configuration involves a premixed reactive jet flame. The excited flow structure calculated in this last case is found to be similar to that observed in an experiment carried out previously. As the simulations are performed in two dimensions, they cannot describe many of the processes taking place in a turbulent flow. They are, however, valuable when the flow is dominated by a large-scale organized motion induced by a transverse acoustic modulation. The present calculations indicate that the method in combination with a large eddy simulation flow solver could be used to study combustion response to transverse acoustic perturbations. With additional developments this might be used to study liquid propellant rocket motor instabilities coupled by transverse acoustic modes in the high-frequency range.     

A new approach to treating pressure oscillations in combustion instability phenomena

Developing exact models of combustion instabilities is not an easy task to carry out and requires a great deal of time prior to obtaining success. The present study proposes a low-order model for pressure oscillations that does not require any knowledge of the systems, any new physical findings nor intricate details regarding its operating condition. This new approach is obtained using a Modified Van der Pol’s equation (MVDP) which is tuned by use of a Dual Extended Kalman Filter (DKEF) as a recursive estimator with perspectives in control by computer. This phenomenological model is used to predict the pressure signal from a variety of different combustors. Input data were taken from experimental cases such as a Rijke tube, a gas turbine and a liquid-fuel aero-engine combustor. Furthermore, a simulation considering high frequency oscillations to show the capability of the new approach is presented. In all cases, the results demonstrated the feasibility of applying the tractable model MVDP and DKEF running together to investigate pressure oscillations in practical cases.     

Transforming data into knowledge—Process Informatics for combustion chemistry

The present frontier of combustion chemistry is the development of predictive reaction models, namely, chemical kinetics models capable of accurate numerical predictions with quantifiable uncertainties. While the usual factors like deficient knowledge of reaction pathways and insufficient accuracy of individual measurements and/or theoretical calculations impede progress, the key obstacle is the inconsistency of accumulating data and proliferating reaction mechanisms. Process Informatics introduces a new paradigm. It relies on three major components: proper organization of scientific data, availability of scientific tools for analysis and processing of these data, and engagement of the entire scientific community in the data collection and analysis. The proper infrastructure will enable a new form of scientific method by considering the entire content of information available, assessing and assuring mutual scientific consistency of the data, rigorously assessing data uncertainty, identifying problems with the available data, evaluating model predictability, suggesting new experimental and theoretical work with the highest possible impact, reaching community consensus, and merging the assembled data into new knowledge.