Large Eddy Simulation of flame stabilisation dynamics and vortex control in a lifted H2/N2 jet flame

Flame stabilisation in (highly) preheated mixture is common in several industrial applications. When the reactants are injected separately in the device (usually at high-speed), the flame is lifted so that the fuel and oxidant first mix to give an ignitable mixture. If the temperature of the mixture is adequate, it auto-ignites stabilizing the flame. Here we focus on an academic lifted jet flame and Large Eddy Simulation (LES) is used to capture the flame and auto-ignition dynamics. Comparisons with experimental data show that LES simulates accurately high OH fluctuation levels at the stabilisation location. The vortex dynamics linked to these fluctuations is analyzed and it is found that small scale coherent structures play a vital role in the auto-ignition process. These structures are axial vorticity tubes (braids) and are located relatively far (in the radial direction) from the shear-layer. As a consequence, the lift-off height varies dramatically in time leading to OH fluctuations of the order of the mean OH concentration. This scenario is monitored in the compositional space highlighting the simultaneous evolution of OH, HO ₂ and temperature. Further, different strategies for open-loop control of the flame lift-off height are tested. In order to anchor the flame at different positions downstream of the nozzle, the vortex dynamics in the shear-layer was modified. Promoting successively vortex ring and braids, the auto-ignition region was moved significantly. In particular, modified nozzle geometries impacted the formation of braids and ensured a good premixing very close to the nozzle. As a consequence, it was possible to reduce significantly the lift-off height and stabilise the flame few diameters downstream of the nozzle.     

大气等离子体中负氧离子产生和演化过程数值模拟

文章利用数值模拟程序对不同条件下大气等离子体中负氧离子的形成及演化过程进行数值模拟.结果发现:负氧离子数密度衰减过程中出现拐点,进入一个较为平稳的状态;平稳期负氧离子数密度与初始电子数密度近似成线性关系;水分含量对负氧离子的演化过程具有重要影响,水分含量越高,负氧离子或其团簇数密度平稳期后的衰减越缓慢. 关键词： 等离子体 数值模拟 负氧离子     

激光诱导等离子体的气体动力学和燃烧波扩展速度研究

针对激光对熔石英材料产生致燃损伤过程中存在的激光支持燃烧波,考虑激光作用的温度残余、目标形貌的改变、喷溅物质分布、目标表面气流状况的分布等效应,分阶段对激光支持燃烧波的过程进行建模和仿真研究.通过建立二维轴对称气体动力学模型,模拟研究包含逆韧致辐射、热辐射、热传导和对流过程在内的激光能量传输过程.此外,依据激光支持燃烧波在可见光波段具有明显的辐射特征这一特点,利用阴影法测量了激光对熔石英致燃损伤过程中的燃烧波扩展速度,得到了燃烧波演化过程图像.研究结果表明:在平行激光束作用下,燃烧波的传播是稳态的,气体动力学行为比较稳定;在聚焦激光束作用下,燃烧波的传播是非稳态的.模拟结果中得到的激光支持燃烧波扩展速度及气体动力学结构与实验结果和理论推导结果符合得很好,验证了理论模型的正确性.     

Effect of non-zero relative velocity on the flame speed of two-phase laminar flames

A numerical study of one-dimensional n-heptane/air spray flames is presented. The objective is to evaluate the flame propagation speed in the case where droplets evaporate inside the reaction zone with possibly non-zero relative velocity. A Direct Numerical Simulation approach for the gaseous phase is coupled to a discrete particle Lagrangian formalism for the dispersed phase. A global two-step n-heptane/air chemical mechanism is used. The effects of initial droplet diameter, overall equivalence ratio, liquid loading and relative velocity between gaseous and liquid phases on the laminar spray flame speed and structure are studied. For lean premixed cases, it is found that the laminar flame speed decreases with increasing initial droplet diameter and relative velocity. On the contrary, rich premixed cases show a range of diameters for which the flame speed is enhanced compared to the corresponding purely gaseous flame. Finally, spray flames controlled by evaporation always have lower flame speeds. To highlight the controlling parameters of spray flame speed, approximate analytical expressions are proposed, which give the correct trends of the spray flame propagation speed behavior for both lean and rich mixtures.     

银纳米团簇负热容现象的分子动力学模拟

采用分子动力学方法和嵌入原子法(EAM)多体势函数,模拟研究了银纳米团簇在不同温度直到熔化过程中的结构变化,得到了体系能量和热容量随温度的变化关系.结果显示:银纳米团簇在临近熔点附近出现了负热容现象.研究了弛豫后银纳米团簇的稳态结构变化及其在不同时刻结构的演变过程.结果表明:产生负热容现象的主要原因是纳米团簇在熔点附近,结构发生了巨大的变化,形成由{111}和{100}面围成的结构十分稳定和能量更低的多面体.     

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

The non-equilibrium molecular dynamics method is adapted to calculate the phonon thermal conductivity of alphazirconium. By exchanging velocities of atoms in different regions, the stable heat flux and the temperature gradient are established to calculate the thermal conductivity. The phonon thermal conductivities under different conditions, such as different heat exchange frequencies, different temperatures, different crystallographic orientations, and crossing grain boundary (GB), are studied in detail with considering the finite size effect. It turns out that the phonon thermal conductivity decreases with the increase of temperature, and displays anisotropies along different crystallographic orientations. The phonon thermal conductivity in [0001] direction (close-packed plane) is largest, while the values in other two directions of [2īī0] and [01ī0] are relatively close. In the region near GB, there is a sharp temperature drop, and the phonon thermal conductivity is about one-tenth of that of the single crystal at 550 K, suggesting that the GB may act as a thermal barrier in the crystal.     

用分子动力学模拟甲烷水合物热激法分解

用分子动力学模拟方法研究甲烷水合物热激法分解，系统地研究注入340 K液态水的结构Ⅰ型甲烷水合物的分解机理.模拟显示水合物表层水分子与高温液态水分子接触获得热能，分子运动激烈，摆脱水分子间的氢键束缚，笼状结构被破坏.甲烷分子获得热能从笼中挣脱，向外体系扩散.热能通过分子碰撞从外层传递给内层水分子，水合物逐层分解.对比注入277K液态水体系模拟结果，得出热激法促进水合物分解. 关键词： 甲烷水合物 分子动力学模拟 热激法     

金原子纳米团簇的负热容现象的分子动力学模拟研究

文中采用微正则分子动力学方法模拟研究了原子数N=60到675之间的6种金原子纳米团簇从固态到液态的熔解过程,得到了势能和热容量随温度的变化关系.其结果表明,所模拟的6种团簇在熔点附近出现负热容,通过对这些团簇熔解前后的势能以及结构变化的分析,探讨了产生负热容的微观机制.     

Numerical simulations of the flow field ahead of an accelerating flame in an obstructed channel

The development of the unburned gas flow field ahead of a flame front in an obstructed channel was investigated using large eddy simulation (LES). The standard Smagorinsky–Lilly and dynamic Smagorinsky–Lilly subgrid models were used in these simulations. The geometry is essentially two-dimensional. The fence-type obstacles were placed on the top and bottom surfaces of a square cross-section channel, equally spaced along the channel length at the channel height. The laminar rollup of a vortex downstream of each obstacle, transition to turbulence, and growth of a recirculation zone between consecutive obstacles were observed in the simulations. By restricting the simulations to the early stages of the flame acceleration and by varying the domain width and domain length, the three-dimensionality of the vortex rollup process was investigated. It was found that initially the rollup process was two-dimensional and unaffected by the domain length and width. As the recirculation zone grew to fill the streamwise gap between obstacles, the length and width of the computational domain started to affect the simulation results. Three-dimensional flow structures formed within the shear layer, which was generated near the obstacle tips, and the core flow was affected by large-scale turbulence. The simulation predictions were compared to experimental schlieren images of the convection of helium tracer. The development of recirculation zones resulted in the formation of contraction and expansion regions near the obstacles, which significantly affected the centerline gas velocity. Oscillations in the centerline unburned gas velocity were found to be the dominate cause for the experimentally observed early flame-tip velocity oscillations. At later simulation times, regular oscillations in the unburned streamwise gas velocity were not observed, which is contrary to the experimental evidence. This suggests that fluctuations in the burning rate might be the source of the late flame-tip velocity oscillations. The effect of the obstacle blockage ratio (BR) on the development of the unburned gas flow field was also investigated by varying the obstacle height. Simulation predictions show favorable agreement with the experimental results and indicate that turbulence production increases with increasing obstacle BR.     

金属Ni纳米线凝固行为的分子动力学模拟

采用EAM镶嵌原子作用势，通过经典的分子动力学模拟方法研究了不同冷却速度下的金属Ni纳米线的凝固行为，并给出了纳米线在凝固区域的结构演变过程.利用键对分析技术研究了在不同冷却速度下体系中的原子团簇在降温过程中的变化情况.研究表明，纳米线的凝固起始于表面原子，并且随着冷却速度的降低，Ni纳米线的微观结构从非晶态过渡到多壳螺旋结构，最终达到稳定的面心立方结构.多壳螺旋结构同时具有确定的结晶温度和长程无序、短程有序的非晶结构的特征. 关键词： 纳米线 凝固行为 分子动力学 键对分析     

Implementation of an advanced fixed sectional aerosol dynamics model with soot aggregate formation in a laminar methane/air coflow diffusion flame

An advanced fixed sectional aerosol dynamics model describing the evolution of soot particles under simultaneous nucleation, coagulation, surface growth and oxidation processes is successfully implemented to model soot formation in a two-dimensional laminar axisymmetric coflow methane/air diffusion flame. This fixed sectional model takes into account soot aggregate formation and is able to provide soot aggregate and primary particle size distributions. Soot nucleation, surface growth and oxidation steps are based on the model of Fairweather et al. Soot equations are solved simultaneously to ensure convergence. The numerically calculated flame temperature, species concentrations and soot volume fraction are in good agreement with the experimental data in the literature. The structures of soot aggregates are determined by the nucleation, coagulation, surface growth and oxidation processes. The result of the soot aggregate size distribution function shows that the aggregate number density is dominated by small aggregates while the aggregate mass density is generally dominated by aggregates of intermediate size. Parallel computation with the domain decomposition method is employed to speed up the calculation. Three different domain decomposition schemes are discussed and compared. Using 12 processors, a speed-up of almost 10 is achieved which makes it feasible to model soot formation in laminar coflow diffusion flames with detailed chemistry and detailed aerosol dynamics.     

考虑车辆相对运动速度的交通流演化过程的数值模拟

提出考虑了车辆相对运动速度的最佳速度跟车模型,对该模型稳定性进行了分析.对其所描述的交通流的演化过程进行了数值模拟,并与未考虑相对运动速度的最佳速度跟车模型作了比较. 关键词： 交通流 最佳速度 跟车模型 相对运动速度     

A numerical study of reignition induced by a diffusion flame

We present a numerical study of the reignition of a cold reactant mixture by the interaction with a nearby diffusion flame. This reignition mechanism may be an important process in turbulent non-premixed flames at high rates of strain where quenched sections of the stoichiometric surface are folded by the turbulent flow and come in close proximity with other burning flame sections. We consider an idealized one-dimensional setup containing the fundamental ingredients that are expected to contribute to this reignition mode. One- and two-step irreversible chemical mechanisms with heat release levels typical of practical hydrocarbon fuels are considered. It is observed that a slow moving reignition kernel originates on the high-temperature region of the burning flame in the one-step chemistry case owing to small leakage of oxidizer from the cold-mixture side. This kernel gradually moves, increasing the local temperature above that provided by diffusion and eventually leads to thermal runaway with the formation of a deflagration wave. The reignition time depends on the chemistry details, the Damköhler number, but in any case it cannot exceed the mixing time. This implies that the flame-induced reignition time is essentially bounded from above by mixing. Unless one of the free streams is hotter, in which case auto-ignition (as opposed to reignition) may proceed first, the reignition time is chemistry dependent. In the case of two-step chemistry, the reignition pathway is different initially owing to leakage of the radical species, but it approaches that of the one-step chemistry case shortly thereafter. It is observed that the only difference between the two cases is in the initial phase of the evolution of the reignition kernel. This phase appears to be very sensitive to the chemistry details, a general aspect of ignition. A parametric study is carried out to elucidate the effect of each non-dimensional quantity on the reignition time for the one-step chemistry case.     

Thermal conductive performance of deposited amorphous carbon materials by molecular dynamics simulation

A series of diamond-like carbon (DLC) films with different microstructure were prepared by depositing carbon atoms on diamond surface with incident energy ranging from 1 to 100 eV. The thermal conductivity of the deposited films and the Kapitza resistance between the film and the diamond substrate were investigated. Results show that the average density, the average fraction of sp³ bonding and the thermal conductivity of the DLC films increase first, reaching a maximum around 20–40 eV before decreasing, while the Kapitza resistance decreases gradually with increased deposition energy. The analysis suggests that the thermal resistance of the interface layer is in the order of 10^?10 m²K/W, which is not ignorable when measuring the thermal conductivity of the deposited film especially when the thickness of the DLC film is not large enough. The fraction of sp³ bonding in the DLC film decreases gradually normal to the diamond surface. However, the thermal conductivity of the film in normal direction is not affected obviously by this kind of structural variation but depends linearly on the average fraction of sp³ bonding in the entire film. The dependence of the thermal conductivity on the fraction of sp³ bonding was analysed by the phonon theory.     

用分子动力学模拟甲烷水合物热激法结合化学试剂法分解

用分子动力学模拟方法研究甲烷水合物的热激法，化学试剂法，以及热激法结合化学试剂法分解，系统研究温度为277K和340K时添加液态水(WTR)和30wt％乙二醇(EG)溶液对水合物分解的影响.模拟显示WTR与水合物表面水分子形成氢键，破坏水合物原有的氢键平衡，造成笼状结构坍塌，水合物分解.EG分子中的羟基与水合物表面水分子形成氢键，从而破坏原有的稳定结构，造成水合物笼状结构被破坏，达到促进水合物分解，释放甲烷气体的效果.比较温度为277K和340K时添加WTR和30wt％EG溶液对水合物分解效果得出EG(340K)> WTR(340K)>EG(277K)>WTR(277K)，热激法结合化学试剂法能更好促进水合物分解.     

用FS多体势模型模拟金属铜的冷却过程

采用常温、常压分子动力学模拟方法模拟了在周期性边界条件下由500个原子构成的液态Cu模型系统的凝固过程,考察了不同降温速率下液态Cu的凝固行为.模拟结果很好地重现了实验值.模拟中原子间作用势采用FS势,结构分析采用双体分布函数、对分析技术、内能、均方位移等方法,得到了原子体系微观结构组态变化的重要信息,并利用能量分析的方法对体系微观结构的变化进行了说明.     

锂离子进入碳纳米管端口速度的分子动力学模拟

锂离子进入碳纳米管端口的速度V Li是影响锂离子电池充电性能的重要因素.采用分子动力学模拟方法,研究了直径、温度、电场强度和端口改性官能团四种因子对其影响.运用正交实验方法,分析得出了各因子及其不同水平的影响规律.结果表明,四种因子的影响力度由大到小依次为:电场强度、官能团类型、碳纳米管直径和温度.在本文的模拟条件下,随着电场强度和碳纳米管直径的增大,V Li逐渐增加,且在电场强度下的增幅会更显著;碳纳米管端口官能团分别改性为氢原子(—H),羟基(—OH),氨基(—NH2)以及羧基(—COOH)时,V Li会逐步降低;随着温度的增大,V Li先增加后减小,但整体波动偏幅不大.     

圆柱空腔内旋转流动中轴对称涡破裂现象的数值模拟

对于上端盖旋转圆柱空腔内旋转流动来说,当流动达到一定条件时,就会出现旋涡破裂现象。目前针对这种现象已经进行了大量的稳态和非稳态实验测量,获得了精确的实验数据。采用数值模拟方法,重现了涡破裂现象及其发生发展过程,同已经发表的相关实验数据进行了比较     

聚乙烯空间电荷包行为的形成机理与仿真方法研究

聚乙烯中的空间电荷包行为是空间电荷的一种特殊的输运行为.研究表明,空间电荷包行为由于受材料本身特性、外加电场大小以及环境温度等的影响,导致其产生过程及传输特性上存在较大差异,这些因素给空间电荷包行为产生机理研究带来了较大困难.通过对电荷的电极注入过程、载流子的体内迁移规律及空间电荷与体内陷阱的相互作用机制进行分析,探讨了不同外加电场及不同深度陷阱能级对电荷包行为造成的相关影响,在此基础上建立物理模型来描述电荷包的产生和迁移过程.模型中提出了在高于阈值电场时,载流子迁移速度与电场关系存在负微分迁移率的假设.基于此模型对空间包行为的模拟结果与实验结果取得较好的一致. 关键词： 空间电荷包 数值模拟 负微分迁移率     

Numerical simulation of intense helical electron beams with the calculation of the velocity distribution functions

The method of calculation of intense helical electron beams which allows to find the distribution function of electrons with respect to their transverse (oscillatory) and longitudinal velocities is developed. The initial velocity distribution function can be arbitrary. The data obtained in numerical simulation and experimental measurements for beams with various topologies are compared. The evolution of the transverse velocity distribution function with the beam current growth is traced. It is found that the transformation of the velocity distribution function may indicate a possible instability in a real beam.