Large eddy simulation of the low temperature ignition and combustion processes on spray flame with the linear eddy model

Large eddy simulation coupled with the linear eddy model (LEM) is employed for the simulation of n-heptane spray flames to investigate the low temperature ignition and combustion process in a constant-volume combustion vessel under diesel-engine relevant conditions. Parametric studies are performed to give a comprehensive understanding of the ignition processes. The non-reacting case is firstly carried out to validate the present model by comparing the predicted results with the experimental data from the Engine Combustion Network (ECN). Good agreements are observed in terms of liquid and vapour penetration length, as well as the mixture fraction distributions at different times and different axial locations. For the reacting cases, the flame index was introduced to distinguish between the premixed and non-premixed combustion. A reaction region (RR) parameter is used to investigate the ignition and combustion characteristics, and to distinguish the different combustion stages. Results show that the two-stage combustion process can be identified in spray flames, and different ignition positions in the mixture fraction versus RR space are well described at low and high initial ambient temperatures. At an initial condition of 850 K, the first-stage ignition is initiated at the fuel-lean region, followed by the reactions in fuel-rich regions. Then high-temperature reaction occurs mainly at the places with mixture concentration around stoichiometric mixture fraction. While at an initial temperature of 1000 K, the first-stage ignition occurs at the fuel-rich region first, then it moves towards fuel-richer region. Afterwards, the high-temperature reactions move back to the stoichiometric mixture fraction region. For all of the initial temperatures considered, high-temperature ignition kernels are initiated at the regions richer than stoichiometric mixture fraction. By increasing the initial ambient temperature, the high-temperature ignition kernels move towards richer mixture regions. And after the spray flames gets quasi-steady, most heat is released at the stoichiometric mixture fraction regions. In addition, combustion mode analysis based on key intermediate species illustrates three-mode combustion processes in diesel spray flames.     

A model for the pressure dependence of diffusion in condensed matter

In the present paper, a model has been used to develop a simple relation to study the pressure dependence of self-diffusion in solids and liquids that has two adjustable parameters. The computation done in each substance is found to be in very good agreement with the experimental data. It is interesting to note that the present relation is also capable of giving the activation volume in solids and liquids. The activation volume computed in the solids is found to be in very good agreement with the data available.     

Generalized analytical expressions for the burning velocity in a combustion model with non-constant transport coefficients and several specific heats

We derive new expressions to estimate the burning velocity of a laminar gas flame in a simplified combustion model based on a one-step single reaction with transport coefficients (mass and heat) depending on temperature, and species with different specific heats. These new expressions generalize the bounds and approximations previously derived by Williams, von Karman, Zeldovich and Frank-Kamenetskii, Benguria and Depassier, and the matching asymptotic expansion method in a two zone model. The comparison of the flame speed predicted by these new analytical expressions with that numerically simulated by the full combustion model for a large variety of cases allows us to determine their range of validity. The upper bound based on the Benguria and Depassier method provides very good approximations for the actual propagation speed of combustion flames, being substantially better than the asymptotic method used in the recent papers.     

A further study of a mathematical model for a screen in open-plan offices

In order to obtain a good acoustical environment in open-plan offices, the acoustic performance of a single screen needs to be well estimated. Based on the sound pressure or the sound energy summation, the models proposed by previous investigators provided the predictions of the speech intelligibility index (SII) at the receivers behind a single screen in the open-plan offices. In the development of these models, the expression describing the diffracted field of a screen was an empirical formula and the sound diffraction is assumed to be appeared in the shadow region of the screen. In the present study, the MacDonald analytical formula is applied to describe the diffracted field of a screen, and both the diffractions in the visible region and in the shadow region are considered in the proposed model though it seems that the diffraction in the visible region is small compared with that in the shadow region. The comparison of the predicted and experimental results of the Wang and Bradley and the predicted results of the improved model shows that the improved model can provide a more accurate prediction, and further calculations indicate that the improvement is mostly due to the application of the MacDonald analytical diffraction formula.     

Oscillatory thermal-diffusive instability of combustion waves in a model with chain-branching reaction and heat loss

In this paper we investigate the properties and the linear stability of premixed combustion waves in a non-adiabatic thermal-diffusive model with a two-step chain-branching reaction mechanism. Here we focus only on the emergence of the pulsating instabilities, and the stability analysis is carried out for Lewis numbers for fuel greater than one, and various values of Lewis number for radicals. We consider the problem in two spatial dimensions to allow perturbations of a multidimensional nature. It is demonstrated that the flame speed as a function of the parameters is a double-valued C-shaped function, i.e. for a given set of parameter values there are either two solutions, fast and slow solution branches, propagating with different speed, or the combustion wave does not exist. The extinction of combustion waves occurs at finite values of the parameters and non-zero flame speed. The flame structure demonstrates a slow recombination regime behaviour with negligible fuel leakage for the fast solution branch away from the extinction condition. For parameter values close to the extinction condition and on the slow solution branch, the fuel leakage is significant and a fast recombination regime is observed. It is demonstrated that two types of instabilities emerge in the model: the uniform planar and the travelling instability. The slow solution branch is always unstable due to the uniform perturbations. The fast solution branch is either stable or loses stability due to the travelling or uniform perturbations. The switching between the onset of various regimes of instability is due to the bifurcation of co-dimension two. In the adiabatic limit this bifurcation is found for Lewis number for fuel equal to one, whereas in the non-adiabatic case it moves towards values above unity. The properties of the travelling instability are studied in detail.     

A reaction kinetics model of water sonolysis in the presence of a spin-trap

The time development of the concentration of a spin-trapped OH radical was studied by electron spin resonance at various sound intensities and various 5,5-dimethyl-1-pyrroline N-oxide (DMPO) concentrations in water sonolysis. The lifetime of the spin-trapped OH radical was also studied, and factors governing sonolysis are discussed. We found that the production of spin-trapped OH radical increases with increasing ultrasound intensity. The lifetime of a spin-trapped OH radical decreases linearly with increase in sonication time. This result suggests that an unknown scavenger is produced by ultrasound. Based on the above results, we suggested a model of the reaction kinetics and estimated the production rate of OH radical from this model.     

Wave scattering through classically chaotic cavities in the presence of absorption: A maximum-entropy model

We present a maximum-entropy model for the transport of waves through a classically chaotic cavity in the presence of absorption. The entropy of the S-matrix statistical distribution is maximized, with the constraint 〈TrSS ^†〉 = αn: n is the dimensionality of S, and 0 ≤ α ≤ 1. For α = 1 the S-matrix distribution concentrates on the unitarity sphere and we have no absorption; for α = 0 the distribution becomes a delta function at the origin and we have complete absorption. For strong absorption our result agrees with a number of analytical calculations already given in the literature. In that limit, the distribution of the individual (angular) transmission and reflection coefficients becomes exponential — Rayleigh statistics — even for n = 1. For n ≫ 1 Rayleigh statistics is attained even with no absorption; here we extend the study to α<1. The model is compared with random-matrixtheory numerical simulations: it describes the problem very well for strong absorption, but fails for moderate and weak absorptions. The success of the model for strong absorption is understood in the light of a central-limit theorem. For weak absorption, some important physical constraint is missing in the construction of the model.     

Influence of the intensity of chemical heat-release source on the heat exchange at a flow of pseudo-plastic liquid in the initial interval of coaxial duct

The critical regimes of heat exchange at a laminar steady flow of a pseudo-plastic liquid in the initial interval of a coaxial duct are investigated with regard for both dissipative and chemical sources in the Arrhenius representation [5] under the conditions of an insignificant variation of the concentrations of reacting substances. The work was financially supported by the Russian Foundation for Basic Research (Grant No. 05-08-50043), FANI (State Contract No. 02.434.11.5009), and the Presidium of RAS (Program P-09).     

Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al

In the present work, we find that both diffusion activation energy E_a(D) and E_a(S^ex) increase linearly with pressure and have the same slope (0.022±0.001 eV/GPa) for liquid Al. The temperature and pressure dependence of excess entropy is well fitted by the expression -S^ex(T,P)/k_B=a(P)+b(P)T+c(P)exp(E_f/k_BT), which together with the small ratio of E_f/k_BT leads to the relationship of excess entropy to temperature and pressure, i.e. S^ex≈-cE_f/T, where c is about 12 and E_f (=Δ E-PΔV) is the favourable energy. Therefore, there exists a simple relation between E_a(S^ex) and E_f, i.e. E_a(S^ex)≈cE_f.     

Surface order large deviations of phase interfaces for the continuum Widom-Rowlinson model in high density limit

We establish a surface order large deviation principle characterising, in the phase coexistence region, the exponential decay rates for the probabilities of macroscopic fluctuations of phase-separating interfaces for the continuum Widom-Rowlinson binary gas, with the thermodynamic and high fugacity limits taken simultaneously. The large deviation rate function is given by an isotropic surface energy functional and hence it attains its minimum for balls which are the most favourable shapes of ‘droplets’ of dominated phase within the ‘ocean’ of dominating phase.     

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.     

A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

This paper reports a theoretical study, at the B3LYP/6–31 + G(d,p) and M05‐2X/6–31G + (d,p) levels, on the thermal decomposition of menthyl benzoate (2‐isopropyl‐5‐methylcyclohexyl benzoate). It undergoes a unimolecular first‐order elimination to give 3‐menthene (1‐isopropyl‐4‐methylcyclohexene), 2‐menthene (3‐isopropyl‐6‐methylcyclohexene), and benzoic acid. We studied two possible mechanisms trying to explain the formation of 2‐ and 3‐menthene, via six‐membered or four‐membered cyclic transition states. Rate constants were calculated at two temperatures, 587.1 and 598.6 K, and they agree well with the experimentally determined values. We verify that 3‐menthene is the product mainly formed at both temperatures. The progress of the reactions has been followed by means of the Wiberg bond indices. Intrinsic reaction coordinate (IRC) calculations have been carried out to verify that the localized transition state structures connect with the reactants and products and also to verify that the parent compound, menthyl benzoate, is taking the cis‐configuration needed in the reaction. Copyright © 2009 John Wiley & Sons, Ltd.     

非高斯噪声激励下含周期信号FitzHugh-Nagumo系统的响应特征

研究了非高斯噪声激励下含周期信号的FHN模型的动力学行为. 通过计算神经元的平均响应时间、观察神经元的共振活化和噪声增强稳定现象,分析了非高斯噪声对神经元动力学行为的影响. 发现通过改变非高斯噪声的相关时间可以有效地改变共振活化和噪声增强稳定现象. 观察到在强相关噪声下不同强度的非高斯噪声抑制了神经元的噪声增强稳定现象而共振活化现象几乎不变,也就是非高斯噪声有效地增强了神经响应的效率. 观察了平均响应时间与非高斯噪声参数q之间的关系,当q为一个有限的小于1的值时,平均响应时间取得最小值. 最后表明在一定条件下,非高斯噪声出现重尺度现象,即非高斯噪声产生的效果可以由高斯白噪声来估计. 关键词： FHN神经系统 非高斯噪声 平均响应时间 共振活化现象     

SrTiO3薄膜生长初期Sr，Ti，O原子分子反应机理的理论研究

在激光分子束外延(LMBE)生长SrTiO₃(STO)薄膜过程中,激光闪蒸出的Sr,Ti,O原子的微观反应过程及粒子形态是STO薄膜生长初期形成的关键.采用密度泛函理论中的广义梯度近似(DFT/GGA)方法,在PW91/DNP 水平上研究了Sr,Ti,O原子在真空中的优先反应过程和形态,计算研究了SrO,TiO₂和STO分子形成的反应机理,获得了相应的中间体和过渡态及反应活化能,并运用前线轨道理论分析了STO分子的形成机理.对比计算了STO分子可能的几何构型,得 关键词： 3薄膜')" href="#">SrTiO₃薄膜 反应机理 活化能     

A reliable treatment of the homotopy analysis method for viscous flow over a non-linearly stretching sheet in presence of a chemical reaction and under influence of a magnetic field

The similarity solution for the steady two-dimensional flow of an incompressible viscous and electrically conducting fluid over a non-linearly semi-infinite stretching sheet in the presence of a chemical reaction and under the influence of a magnetic field gives a system of non-linear ordinary differential equations. These non-linear differential equations are analytically solved by applying a newly developed method, namely the Homotopy Analysis Method (HAM). The analytic solutions of the system of non-linear differential equations are constructed in the series form. The convergence of the obtained series solutions is carefully analyzed. Graphical results are presented to investigate the influence of the Schmidt number, magnetic parameter and chemical reaction parameter on the velocity and concentration fields. It is noted that the behavior of the HAM solution for concentration profiles is in good agreement with the numerical solution given in reference [A. Raptis, C. Perdikis, Int. J. Nonlinear Mech. 41, 527 (2006)].      

Properties of the ground state in a spin-2 transverse Ising model with the presence of a crystal field

The properties of the ground state in the spin-2 transverse Ising model with the presence of a crystal field are studied by using the effective-field theory with correlations. The longitudinal and transverse magnetizations, the phase diagram and the internal energy in the ground state are given numerically for a honeycomb lattice (z=3).     

共面不对称条件下Ar原子(e,2e)反应的三重微分截面

采用修正的扭曲波玻恩近似(DWBA)方法,计算了共面、大能量损失和小动量转移这一特殊几何条件下电子碰撞Ar(3p6)(e,2e)反应的三重微分截面.理论方法对(e,2e)反应过程近程极化势进行了修正,并引入Gamow因子表示后碰撞相互作用(PCI).将计算结果与实验结果、标准DWBA计算结果及Gamow因子修正后的DWBA-G计算结果进行了比较,发现极化效应起着重要的作用.     

Nonequilibrium phase transition in the kinetic Ising model on a two-layer square lattice under the presence of an oscillating field

The nonequilibrium or dynamic phase transitions are studied, within a mean-field approach, in the kinetic Ising model on a two-layer square lattice consisting of spin- 1/2 ions in the presence of a time varying (sinusoidal) magnetic field has been studied by using Glauber-type stochastic dynamics. The dynamic equations of motion are obtained in terms of the intralayer coupling constants J₁ and J₂ for the first and second layer, respectively, and interlayer coupling constant J₃ between these two layers. The nature (first- or second-order) of the transitions is characterized by investigating the behavior of the thermal variations of the dynamic order parameters. The dynamic phase transitions are obtained and the dynamic phase diagrams are constructed in the plane of the reduced temperature versus the amplitude of the magnetic field and found fourteen fundamental types of phase diagrams. Phase diagrams exhibit one, two or three dynamic tricritical points for various values of J₂/|J₁| and J₃/|J₁|. Besides the paramagnetic (p), ferromagnetic (f) and compensated (c) phases, there were the f+c,f+sf,c+sf,af+p,m+p,f+m and c+af, where the af, sf and m are the antiferromagnetic, surface ferromagnetic and mixed phases respectively. Coexistence phase regions also exist in the system.