LES modelling of turbulent non-premixed jet flames with correlated dynamic adaptive chemistry

Large eddy simulations (LES) for turbulent flames with detailed kinetic mechanisms have received growing interest. However, a direct implementation of detailed kinetic mechanisms in LES modelling of turbulent combustion remains a challenge due to the requirement of huge computational resources. An on-the-fly mechanism reduction method named correlated dynamic adaptive chemistry (CoDAC) is proposed to overcome this issue. A LES was conducted for Sandia Flame-D, with the reaction mechanism of GRI-Mech 3.0 consisting of 53 species and 325 reactions. The reduction threshold used in LES was obtained a priori by using auto-ignition model and partially stirred reactor (PaSR) with pairwise mixing model. LES results with CoDAC are in good agreement with experimental data and those without reduction. The conditional mean of the number of selected species indicates that a large size of locally reduced mechanism is required in the reaction zone where CH₄ is destructed. A computational time analysis shows that the PaSR model predicts better than the auto-ignition model on the wall time reduction with CoDAC in LES.     

High-repetition rate measurements of temperature and thermal dissipation in a non-premixed turbulent jet flame

High-repetition rate laser Rayleigh scattering is used to study the temperature fluctuations, power spectra, gradients, and thermal dissipation rate characteristics of a non-premixed turbulent jet flame at a Reynolds number of 15,200. The radial temperature gradient is measured by a two-point technique, whereas the axial gradient is measured from the temperature time-series combined with Taylor’s hypothesis. The temperature power spectra along the jet centerline exhibit only a small inertial subrange, probably because of the low local Reynolds number (Re_δ ≈ 2000), although a larger inertial subrange is present in the spectra at off-centerline locations. Scaling the frequency by the estimated Batchelor frequency improves the collapse of the dissipation region of the spectra, but this collapse is not as good as is obtained in non-reacting jets. Probability density functions of the thermal dissipation are shown to deviate from lognormal in the low-dissipation portion of the distribution when only one component of the gradient is used. In contrast, nearly log-normal distributions are obtained along the centerline when both axial and radial components are included, even for locations where the axial gradient is not resolved. The thermal dissipation PDFs measured off the centerline deviate from log-normal owing to large-scale intermittency. At one-half the visible flame length, the radial profile of the mean thermal dissipation exhibits a peak off the centerline, whereas farther downstream the peak dissipation occurs on the centerline. The mean thermal dissipation on centerline is observed to increase linearly with downstream distance, reach a peak at the location of maximum mean centerline temperature, and then decrease for farther downstream locations. Many of these observed trends are not consistent with equivalent non-reacting turbulent jet measurements, and thus indicate the importance of understanding how heat release modifies the turbulence structure of jet flames.     

Effects of subgrid scale and combustion modelling on flame structure of a turbulent premixed flame within LES and tabulated chemistry framework

The effects of combustion and SubGrid Scale (SGS) modelling on the overall flame characteristics of a turbulent premixed flame are investigated. This is achieved in terms of mean flow statistics, variances and flame surfaces. In particular, the chemical flame structure is analysed and compared. The Artificially Thickened Flame (ATF) approach coupled with the Flamelet Generated Manifolds (FGMs) and Filtered TAbulated Chemistry for LES (F-TACLES) approaches are used for this investigation. A Germano like procedure for dynamical calculation of SGS wrinkling is used which ensures the conservation of the total flame surface for both models. It turns out that using the dynamic SGS wrinkling model improves the results. Although the results of both combustion models in terms of statistics, mean and variances show very good agreement, the resolved flame surfaces hide different dynamic behaviour.     

高重复率XeCl准分子激光器的放电特性

本文报道紫外预电离放电泵浦的高重复率XeCl准分子激光器的放电特性,分析了放电参数的改变对放电过程的影响.最佳转换效率达2.2%.     

Kinetic limit of a conservative lattice gas dynamics showing long-range correlations

An anisotropic lattice gas dynamics is investigated for which particles on ^d jump to empty nearest neighbor sites with (fast) rate ^–2 in a specified direction and some particular configuration-dependent rates in the other directions. The model is translation and reflection invariant and is particle conserving. The space coordinate in the fast-rate direction is rescaled by ^–1. It follows that the density field converges in probability, as 0, to the corresponding solution of a nonlinear diffusion-type equation. The microscopic fluctuations about the deterministic macroscopic evolution are determined explicitly and it is found that the stationary fluctuations decay via a power law (1/r ^d ) with the direction dependence of a quadrupole field.     

A DNS assessment of linear relations between filtered reaction rate,flame surface density,and scalar dissipation rate in a weakly turbulent premixed flame

Linear relations between (i) filtered reaction rate and filtered flame surface density (FSD) and (ii) filtered reaction rate and filtered scalar dissipation rate (SDR), which are widely used in Large Eddy Simulation (LES) research into premixed turbulent combustion, are examined by processing DNS data obtained from a statistically 1D planar flame under weakly turbulent conditions that are most favourable for the two approaches (flamelet combustion regime, single-step chemistry, equidiffusive mixture, adiabatic burner, and low Mach number). The analysis well supports the former approach provided that the filtered reaction rate is combined with filtered molecular transport term. In such a case, both the RANS and LES FSD approaches are based on local relations valid within weakly perturbed flamelets. Accordingly, simply recasting RANS expressions to a filtered form works well. On the contrary, while the FSD and SDR approaches appear to be basically similar at first glance, the analysis does not support the latter one, but shows that a ratio of the filtered reaction rate to the filtered SDR is strongly scattered within the studied flame brush, with its conditionally mean value varying significantly with Favre-filtered combustion progress variable. As argued in the paper, these limitations of the LES SDR approach stem from the fact that it is based on a relation valid after integration over weakly perturbed flamelets, but this relation does not hold locally within such flamelets. Consequently, when a sufficiently small filter is applied to instantaneous fields, the filter may contain only a part of the local flamelet, whereas the linear relation holds solely for the entire flamelet and may not hold within the filtered flamelet volume. Thus, the present study implies that straightforwardly recasting well-established RANS equations to a filtered form is a flawed approach if the equations are based on integral features of local burning.     

有限宽平板波导中的克尔空间孤子及全光器件的设计

利用数值模拟的方法研究了倾斜入射的傍轴光束在有限宽非线性平板波导内的传输规律.研究发现,当不同波长相同束宽的光束各以临界功率倾斜入射波导时,如果倾斜角、入射点都一样,它们将沿大致相同的周期性的Z字形路径传输;如果光束功率进一步增大,相邻反射点之间的间距随传输距离有逐渐变大的趋势,Z字形路径不再有严格的周期性;当功率相当大时,光束将沿波导z方向传输,不再在波导的两个边界之间来回反射.利用倾斜入射光束在波导内的传输路径随功率而变的特点,设计了一个功率开关和一个光时分解复用器. 关键词： 空间光孤子 有限宽非线性平板波导 全光器件     

A multi-zone chemistry mapping approach for direct numerical simulation of auto-ignition and flame propagation in a constant volume enclosure

A direct numerical simulation (DNS) coupling with multi-zone chemistry mapping (MZCM) is presented to simulate flame propagation and auto-ignition in premixed fuel/air mixtures. In the MZCM approach, the physical domain is mapped into a low-dimensional phase domain with a few thermodynamic variables as the independent variables. The approach is based on the fractional step method, in which the flow and transport are solved in the flow time steps whereas the integration of the chemical reaction rates and heat release rate is performed in much finer time steps to accommodate the small time scales in the chemical reactions. It is shown that for premixed mixtures, two independent variables can be sufficient to construct the phase space to achieve a satisfactory mapping. The two variables can be the temperature of the mixture and the specific element mass ratio of H atom for fuels containing hydrogen atoms. An aliasing error in the MZCM is investigated. It is shown that if the element mass ratio is based on the element involved in the most diffusive molecules, the aliasing error of the model can approach zero when the grid in the phase space is refined. The results of DNS coupled with MZCM (DNS-MZCM) are compared with full DNS that integrates the chemical reaction rates and heat release rate directly in physical space. Application of the MZCM to different mixtures of fuel and air is presented to demonstrate the performance of the method for combustion processes with different complexity in the chemical kinetics, transport and flame–turbulence interaction. Good agreement between the results from DNS and DNS-MZCM is obtained for different fuel/air mixtures, including H₂/air, CO/H₂/air and methane/air, while the computational time is reduced by nearly 70%. It is shown that the MZCM model can properly address important phenomena such as differential diffusion, local extinction and re-ignition in premixed combustion.     

基于有限元法的光子并矢格林函数重整化及其在自发辐射率和能级移动研究中的应用

任意微纳结构中量子点的自发辐射率和能级移动均可用并矢格林函数表达.当源点和场点在同一位置时,格林函数的实部是发散的.为解决这一发散问题,可采用重整化格林函数方法.本文提出一种计算重整化格林函数和散射格林函数的方法.该方法利用有限元,计算点电偶极子的辐射场,将其在量子点体积内做平均得到重整化的并矢格林函数,减去均匀空间中解析的重整化格林函数,得到重整化的散射格林函数.在均匀空间情况下,本方法所得数值结果与解析解一致.将该方法应用到银纳米球系统,以解析的散射格林函数作为参考,结果表明该方法能准确处理散射格林函数的重整化问题.将该方法应用到表面等离激元纳米腔中,发现有极大的自发辐射增强和能级移动,且该结果不依赖于量子点的体积.这些研究在光与物质相互作用领域具有积极的意义.     

Direct ab initio dynamics calculations of the reaction rate for the hydrogen abstraction reaction of NCO with CH4 and C2H6

The kinetics of the hydrogen abstraction reactions NCO + CH₄ (R1) and NCO + C₂H₆ (R2) have been studied over a wide temperature range. The minimum energy paths (MEPs) were calculated at the MP2/cc-pVDZ level and single-point calculations were refined at the G3MP2 level. The rate constants for the title reactions were calculated using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contributions. The fitted three-parameter formulae are k ₁ = 2.52 × 10^?22 T ^3.46 exp(2466/T) and k ₂ = 9.8 × 10^?22 T ^3.2 exp(411.8/T) cm³ molecule^?1 s^?1 for (R1) and (R2), respectively. The calculated rate constants were found to be in good agreement with the available experimental data. Deuterium kinetic isotope effects were also investigated. Both reactions show a significant kinetic isotope effect in the low-temperature range.     

Modeling of soot aggregate formation and size distribution in a laminar ethylene/air coflow diffusion flame with detailed PAH chemistry and an advanced sectional aerosol dynamics model

Soot aggregate formation and size distribution in a laminar ethylene/air coflow diffusion flame is modeled with a PAH-based soot model and an advanced sectional aerosol dynamics model. The mass range of solid soot phase is divided into 35 discrete sections and two variables are solved for in each section. The coagulation kernel of soot aggregates is calculated for the entire Knudsen number regime. Radiation from gaseous species and soot are calculated by a discrete-ordinate method with a statistical narrow-band correlated-k based band model. The discretized sectional soot equations are solved simultaneously to ensure convergence. Parallel computation with the domain decomposition method is used to save computational time. The flame temperature, soot volume fraction, primary particle size and number density are well reproduced. The number of primary particles per aggregate is overpredicted. This discrepancy is presumably associated with the unitary coagulation efficiency assumption in the current sectional model. Along the maximum soot volume fraction pathline, the number-based and mass-based aggregate size distribution functions are found to evolve from unimodal to bimodal and finally to unimodal again. The different shapes of these two aggregate size distribution functions indicate that the total number and mass of aggregates are dominated by aggregates of different sizes. The PAH-soot condensation efficiency γ is found to have a small effect on soot formation when γ is larger than 0.5. However, the soot level and primary particle number density are significantly overpredicted if the PAH-soot condensation process is neglected. Generally, larger γ predicts lower soot level and primary particle number density. Further study on soot aggregate coagulation efficiency should be pursued and more experimental data on soot aggregate structure and size distribution are needed for improving the current sectional soot model and for better understanding the complex soot aggregation phenomenon.     

The 266-nm ultraviolet-beam generation of all-fiberized super-large-mode-area narrow-linewidth nanosecond amplifier with tunable pulse width and repetition rate

We report on a compact, stable, all-fiberized narrow-linewidth (0.045 nm) pulsed laser source emitting laser beam with a wavelength of 266 nm, and tunable pulse width and repetition rate. The system is based on all-fiberized nanosecond amplifier architecture, which consists of Yb-doped fiber preamplifiers and a super-large-mode-area Yb-doped fiber power amplifier. The fiber amplifier with a core of 50 μ is used to raise the threshold of the stimulated Brillouin scattering (SBS) effect and to obtain high output power and single pulse energy. Using lithium triborate (LBO) crystal and beta-barium borate (BBO) crystal for realizing the second-harmonic generation (SHG) and fourth-harmonic generation (FHG), we achieve 17 μJ (1.73 W) and 0.66 μJ (66 mW), respectively, at wavelengths of 532 nm and 266 nm and a repetition rate of 100 kHz with pulse width of 4 ns. This source has great potential applications in fluorescence research and solar-blind ultraviolet optical communication.     

Mechanism and kinetics of the oxidative damage to ergosterol induced by peroxyl radicals in lipid media: a theoretical quantum chemistry study

In this work, we have studied the mechanisms and kinetics of the initial damage to ergosterol induced by ^?OOH and ^?OOCH₃ peroxyl radicals in a lipid media, using quantum chemistry and computational kinetics methods. The initial damage to ergosterol induced by these radicals occurs predominantly through the hydrogen transfer mechanism (HT) from the allylic position C14 of ergosterol. For the reaction of ergosterol with ^?OOH, the HT‐9 pathway represents ~90.8% of the overall rate constant, while in the case of ^?OOCH₃, the HT‐14 pathway represents more than ~97.2% of the overall rate constant. The calculated overall reaction rates for the initial damage to ergosterol caused by the ^?OOH and ^?OOCH₃ are 2.05 × 10⁶ and 6.26 × 10⁴ M^?1 s^?1, respectively, indicating that the oxidative damage to ergosterol initiated by these radicals, and probably other alkyl‐peroxyl radicals, could be significantly dangerous to their integrity. Taking into account the calculated values of the overall rate coefficients, we can conclude that ergosterol is more susceptible to damage produced by peroxyl radicals than cholesterol and fatty acids. This suggests that fungal cells might be more sensitive to these radicals than animal cells, coinciding with the fact that one of the targets in combating fungi is precisely ergosterol. Finally, theoretical calculations confirm the antioxidant potential of ergosterol and could help explaining the nutraceutical activity of edible and medicinal mushrooms. Copyright © 2015 John Wiley & Sons, Ltd.     

A novel model and behavior analysis for a swarm of multi-agent systems with finite velocity

Inspired by the fact that in most existing swarm models of multi-agent systems the velocity of an agent can be infinite,which is not in accordance with the real applications, we propose a novel swarm model of multi-agent systems where the velocity of an agent is finite. The Lyapunov function method and LaSalle’s invariance principle are employed to show that by using the proposed model all of the agents eventually enter into a bounded region around the swarm center and finally tend to a stationary state. Numerical simulations are provided to demonstrate the effectiveness of the theoretical results.     

Spatiotemporal measurements of flame stretch and propagation rates for lean and rich CH4/air premixed flames interacting with a turbulent-wake

A 1.5 m long turbulent-wake combustion vessel with a 0.15 m × 0.15 m cross-sectional area is proposed for spatiotemporal measurements of curvature, strain, dilatation and burning rates along a freely downward-propagating premixed flame interacting with a parallel row of staggered vortex pairs having both compression (negative) and extension (positive) strains simultaneously. The wanted wake is generated by rapidly withdrawing an electrically-controlled, horizontally-oriented sliding plate of 5 mm thickness for flame–wake interactions. Both rich and lean CH₄/air flames at the equivalence ratios  = 1.4 and  = 0.7 with nearly the same laminar burning velocity are studied, where flame–wake interactions and their time-dependent velocity fields are obtained by high-speed, high-resolution DPIV and laser-tomography. Correlations among curvature, strain, stretch, and dilatation rates along wrinkled flame fronts at different times are measured and thus their influences on front propagation rates can be analyzed. It is found that strain-related effects have significant influence on front propagation rates of rich CH₄/air (diffusionally stable) flames even when the curvature weights more in the total stretch than the strain rate does. The local propagation rates along the wrinkled flame front are more intense at negative strain rates corresponding to positive peak dilatation rates but the global propagation rate averaged along the rich flame front remains constant during all period of flame–wake interaction. For lean CH₄/air (diffusionally unstable) flames, the curvature becomes a dominant parameter influencing the structure and propagation of the wrinkled flame front, where both local and global propagation rates increase significantly with time, showing unsteady flame propagation. These experimental results suggest that the theory of laminar flame stretch can be applicable to a more complex flame–wake interaction involving unsteadiness and multitudinous interactions between vortices.     

对于具有大范围运动和非线性变形的柔性梁的有限元动力学建模

研究具有大范围运动和非线性变形的柔性梁的有限元动力学建模.采用有限元方法对梁结构进行离散,利用Lagrange方程建立系统的精确动力学方程.该方程不仅增加了新的表征纵向、横向、侧向弯曲变形,以及扭转变形的耦合项,同时包含了变形运动与大范围运动之间的相互耦合项.     

两级中冷回热再热布雷顿热电联产装置的性能

应用有限时间热力学理论和方法建立了恒温热源不可逆两级中冷回热再热布雷顿热电联产装置模型,基于分析的观点,导出了装置无量纲输出率和效率的解析式。在给定总压比的情形下,通过数值计算分别研究了输出率和效率与两个中冷压比和两个再热压比的关系,当总压比变化时,发现输出率和效率对总压比存在最大值,并分别求出了两个相应的最佳的中冷压比和再热压比。分析了回热度、中冷度、再热度、压气机和涡轮机效率、压降损失等特征参数对装置性能的影响。最后发现分别存在最佳的用户侧温度使输出率和效率取得双重最大值。     

Impact of colored cross-correlated noises on stochastic resonance and mean extinction rate for a metapopulation system with a multiplicative periodic signal

In this paper, we aim to explore the mean extinction rate and the phenomena of the stochastic resonance (SR) for a metapopulation system induced by a multiplicative periodic signal, colored cross-correlated multiplicative and additive Gaussian noises. By use of the fast descent method and the adiabatic approximation theory for the signal-to-noise ratio, we obtain the expression of the signal-to-noise ratio (SNR). Numerical results indicate that the various SR phenomena occur in the metapopulation system due to the variation of the noise terms and the correlation time. Specifically, the noise correlation always plays a critical role in motivating the SR phenomenon, while the multiplicative noise exerts the inhibition effect on the SR. Interestingly, the weak additive noise can stimulate the resonant peak of the SNR, while the further increase of the noise intensity will lead to the reduction of the SR effect. On the other hand, the noise correlation time τ plays antipodal roles in motivating the SR phenomenon under different circumstances. With regard to the mean extinction rate of the population from the boom state to the extinction one, by performing the numerical calculations, it is found that the additive noise always accelerate the extinction of the population, while the correlation noise will slow down the decline for the population. The role that the noise correlation time plays in the population extinction depends on the values that λ takes.     

Homo‐Diels–Alder reaction of a very inactive diene,bicyclo[2,2,1]hepta‐2,5‐diene,with the most active dienophile, 4‐phenyl‐1,2,4‐triazolin‐3,5‐dione. Solvent,temperature, and high pressure influence on the reaction rate

Solvent, temperature, and high pressure influence on the rate constant of homo‐Diels–Alder cycloaddition reactions of the very active hetero‐dienophile, 4‐phenyl‐1,2,4‐triazolin‐3,5‐dione (1), with the very inactive unconjugated diene, bicyclo[2,2,1]hepta‐2,5‐diene (2), and of 1 with some substituted anthracenes have been studied. The rate constants change amounts to about seven orders of magnitude: from 3.95^.10^?3 for reaction (1+2) to 12200 L mol^?1 s^?1 for reaction of 1 with 9,10‐dimethylanthracene (4e) in toluene solution at 298 K. A comparison of the reactivity (ln k₂) and the heat of reactions (?_r‐nH) of maleic anhydride, tetracyanoethylene and of 1 with several dienes has been performed. The heat of reaction (1+2) is ?218 ± 2 kJ mol^?1, of 1 with 9,10‐dimethylanthracene ?117.8 ± 0.7 kJ mol^?1, and of 1 with 9,10‐dimethoxyanthracene ?91.6 ±0.2 kJ mol^?1. From these data, it follows that the exothermicity of reaction (1+2) is higher than that with 1,3‐butadiene. However, the heat of reaction of 9,10‐dimethylanthracene with 1 (?117.8 kJ mol^?1) is nearly the same as that found for the reaction with the structural C=C counterpart, N‐phenylmaleimide (?117.0 kJ mol^?1). Since the energy of the N=N bond is considerably lower (418 kJ/bond) than that of the C=C bond (611 kJ/bond), it was proposed that this difference in the bond energy can generate a lower barrier of activation in the Diels–Alder cycloaddition reaction with 1. Linear correlation (R = 0.94) of the solvent effect on the rate constants of reaction (1+2) and on the heat of solution of 1 has been observed. The ratio of the volume of activation (?V^≠) and the volume of reaction (?V_r‐n) of the homo‐Diels–Alder reaction (1+2) is considered as “normal”: ?V^≠/?V_r‐n = ?25.1/?30.95 = 0.81. Copyright © 2012 John Wiley & Sons, Ltd.