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钝体后湍流预混燃烧的PDF模拟 总被引:3,自引:0,他引:3
本文采用PDF方法对矩形燃烧室内钝体后的湍流预混火焰进行了数值模拟。脉动速度-频率-标量联合的PDF输运方程用Monte Carlo方法求解,质量、动量和能量的平均值由基于无结构网格的有限体积法求解,压力通过状态方程获得。PDF方程中所需的平均密度、平均速度和压力由有限体积法提供,并将用Monte Carlo方法求出的雷诺应力、化学反应源项和比热比传递给有限体积法。本文对丙烷和空气燃烧的不同简化化学反应机理进行了研究,并与实验结果进行比较,获得满意的结果。 相似文献
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基于有限反应速率的扩散燃烧大涡模拟 总被引:1,自引:0,他引:1
本文发展了一种基于有限反应速率的湍流燃烧大涡模拟方法。基于此方法,对常压下,甲烷/空气平板射流扩散燃烧进行了大涡模拟.甲烷/氧气反应采用包含七种组分的四步反应简化反应机理,考虑了基于Arrienius定律的有限化学反应速率,瞬态结果和时均结果与DNS结果都符合很好。为了解决考虑有限反应速率后计算量急剧增加的问题,本文引入等效化学反应速率模型,在压力泊松方程的求解中采用了求解效率较高的快速傅里叶变换方法,并对整个程序进行基于区域分解的MPI并行编程处理。 相似文献
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煤粉再燃燃烧含氮组分转化机理的敏感性分析 总被引:1,自引:0,他引:1
本文以GRI 3.0数据库为基础,结合CHEMKIN模块软件中敏感性分析的方法对煤粉再燃燃烧过程进行了数值模拟研究.通过对整个全模型反应方程进行分析,可以把整个反应机理模型主要分为碳氢组分转化反应机理和含氮组分转化反应机理两大类.本文重点对含氮组分转化反应机理进行了分析.在模拟的基础上,对含氮组分HCN、HNCO、NHt、NCO等转化反应进行了分类,系统地讨论了燃烧过程中含氮组分转化反应对NO的敏感性分析,清晰地揭示了含氮组分生成与还原NO的途径以及作用大小,为实际超细煤粉再燃燃烧技术提供了一定的理论依据. 相似文献
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通过含化学源项的Navier-Stokes方程对激波与可燃界面相互作用(RSBI)进行数值研究,讨论三种氢氧化学反应机理对点火过程、燃烧效率和面积压缩率等物理化学特征的影响.三种化学反应分别为:Evans-Schexnayder反应模型(ES模型),Jachimowski反应模型(J模型)及Ó Conaire反应模型(Ó模型).研究表明:ES模型下的气泡点火延迟时间最大,平衡温度最低且点火位置异于J模型和Ó模型.采用无量纲面积来表征激波和燃烧作用气泡的形变特征,结果表明:燃烧释热阶段的气泡面积对化学反应模型的选择非常敏感,其中J模型的面积膨胀率最高.然而对于模拟长期发展的RSBI流场燃烧效率,不同化学反应模型之间的差异相对缩小.由于ES模型难以准确捕捉点火位置,J模型和Ó模型更适合模拟RSBI这类复杂流动的点火现象及燃烧流动耦合过程. 相似文献
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湍流扩散火焰局部熄火和再燃现象的PDF模拟 总被引:2,自引:0,他引:2
对一个值班湍流CH4/O2/N2射流扩散火焰(Sandia Flame D)进行了数值模拟研究.所采用的数学物理模型包括双尺度的k—ε湍流模型,标量联合的概率密度函数(PDF)输运方程方法,甲烷氧化的ARM简化化学反应机理(包含16种组分,12步总包反应)和欧几里德最小生成树(EMST)小尺度混合模型.将计算结果和实验数据进行了比较,不仅对于平均量,对于标量的散点分布和条件概率密度分布也是如此.计算结果表明文中采用的模型不仅能够预测宏观的火焰结构,而且预测了湍流燃烧中复杂的局部熄火和再燃过程. 相似文献
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Hiromitsu Takaba Huifeng Zhong Ai Suzuki Michihisa Koyama Nozomu Hatakeyama Momoji Kubo Akira Miyamoto 《Applied Surface Science》2008,254(23):7955-7958
We present a novel and efficient method to integrate chemical reactions into molecular dynamics to simulate chemical reaction systems. We have dubbed this method RTAMD, an acronym for reaction time accelerating molecular dynamics. The methodology we propose here requires no more than the knowledge of the empirical intermolecular potentials for the species at play as well as the elementary reaction path among them. Bond formation during the simulation is performed by changing the inter-atomic potentials from those of the non-bonded species to those of the bonded ones, and a reaction is deemed to occur by the distance separating the bond forming atoms. In this way the energy barrier for a reaction is no longer considered; the estimation of the reaction rate, however, is possible by introducing the principles of the transition state theory. The simplicity of the present scheme to simulate chemical reactions enables it to be used in large-scale MD simulations involving a large number of simultaneous chemical reactions and to evaluate kinetic parameters. In this paper, the basic theory of the method is presented and application to simple equiatomic reaction system where the reaction rates were estimated was illustrated. 相似文献
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V. P. Grankin V. V. Styrov Yu. I. Tyurin 《Journal of Experimental and Theoretical Physics》2002,94(2):228-238
The channel of the accommodation of the energy of a heterogeneous chemical reaction (recombination of hydrogen atoms) related to vibrational V-V exchange between excited chemical reaction products and adsorption layer molecules (H2O, HDO, D2O, and H2) was studied by the method of modulated molecular beams. The chemical reaction was found to proceed in an oscillatory mode caused by the nonequilibrium character of its elementary steps. The participation of adsorbed molecules in accommodation was studied by analyzing nonequilibrium desorption of these molecules. An isotope effect was observed in nonequilibrium desorption. The kinetic mechanism of the reaction and the micromechanism of elementary reaction events, which determine the “physical” mechanism of catalysis in the system under study, are discussed. 相似文献
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将最大熵方法(Maximum Entropy,缩写为ME)引入Direct Simulation Monte Carlo(DSMC)模拟热化学非平衡流动过程中,构造一个计算非平衡条件下化学反应几率和反应碰撞能量分配的最大熵模型.在DSMC-ME的模拟过程中,对分子间的非反应碰撞,采用传统的Larsen-Borgnakke唯象论模型模拟碰撞分子内能的激发与松弛;对分子间反应碰撞,采用最大熵模型模拟分子间的化学反应和能量交换.通过模拟高空高超声速绕圆柱和低密度高焓绕钝头锥体流动,并与DSMC算法和HEG实验结果比较,论证了DSMC-ME算法的有效性. 相似文献
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为提高非链式电激励脉冲HF激光的能量稳定性,分析了激光产生反应动力学和影响激光能量稳定性的主要因素,得知基态HF分子的生成、工作气体的温度上升以及工作气体C2H6的消耗是激光能量快速下降的主要原因。经实验研究,没有采用任何反应产物去除方法的情况下,激光器输出1600个脉冲激光后,激光能量下降率达31%,采用沸石分子筛吸附单元对基态HF分子进行吸附后,同样输出1600个脉冲激光,激光能量基本趋于平稳状态,且输出约5500个脉冲激光后,激光能量较初始平均值仅有10%的下降;另外,在激光器运行过程中,恢复工作气体的初始温度和补充少量的C2H6也能改善激光能量的稳定性,其中补充25%的C2H6气体可使激光能量提高近8%。由激光产生反应动力学和实验研究结果可知,增加分子筛吸附单元、工作气体温控单元和工作气体实时补给单元可提高激光能量的稳定性。 相似文献
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《Journal of Molecular Liquids》1988,38(1):35-53
A method for the theoretical study of chemical reaction mechanisms in aqueous solutions has been developed. Approximate reaction pathways are determined with the aid of a model Hamiltonian in which medium is described by a set of Langevin point dipoles. Solvation of stationary points on the potential energy surface so obtained is performed by a more exact calculation of the medium contribution using the method of minimization of the solvation shell potential energy. Usefulness of our approach is exemplified by the calculation of the reaction CO2 + OH− ⇄ HCO−3. Method MIND0/13 has been employed in constructing the model Hamiltonian. A good agreement with experiment has been achieved. 相似文献
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采用量子化学的密度泛函理论(DFT),在B3LYP/6 31G*水平上研究了(4 溴甲基双环[4. 4. 1] 1, 3, 5,7, 9 十一碳五烯基3 )甲醇环氧化反应机理,在对反应物和产物几何结构优化的基础上,搜索优化了反应的过渡态结构,通过振动分析和内禀反应坐标(IRC)跟踪方法对过渡态及其所处的反应路径进行了确认,并用电荷密度拓扑分析方法考察了反应过程中旧键断裂和新键形成的细节.计算结果表明,该反应中的消除反应和成环反应是协同进行的,溴化氢消除反应中的氢来自与O( 22 )相连的羟基氢,反应的活化势垒为139. 2kJ/mol,反应放热25. 1kJ/mol. 相似文献
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The mechanism of chlorination of ammonia and aliphatic amines by Cl2 was studied by quantum‐chemical calculations using a series of DFT functionals. Three different reaction pathways were considered for the reaction between Cl2 and NH3 in the gas phase. Several intermediates and transition state structures, not described earlier, were located on the corresponding potential energy surface. It is calculated that the reaction field effects (SCIPCM) on the chlorination is much less pronounced than the effect of a specific solvent interaction which was modeled by an explicit water molecule. It is also found that the calculated energy barrier and the reaction free energy of the chlorination of different amines are dependent on the alkyl‐substituent effects. With increase in the basicity of amine, the chlorination reaction becomes more feasible. Calculated geometries of intermediates and overall reaction energetics are significantly influenced by the method for a treatment of electron correlation (DFT vs. MP2), and by the fraction of HF exchange (χ) in DFT functionals. With increase in the χ in the corresponding functional, the DFT results approach those obtained at the MP2 level, and are closer to experimental values, as well. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献