A semi-detailed kinetic model of char combustion with consideration of thermal annealing

The present paper presents a semi-detailed kinetic model of coal char combustion which embodies consideration of thermal annealing as a mechanism leading to the loss of char combustion reactivity along burn off. The distinctive feature of this model is that deactivation induced by thermal annealing is followed along with combustion. Thermodeactivation is modelled according to the power-law equation proposed by Senneca and Salatino [1]. A semi-detailed combustion mechanism was taken after Hurt and Calo [2] and includes three steps: formation of carbon–oxygen complexes (chemisorption), switch-over of surface oxides and desorption of oxygen complexes to yield combustion products. Computation results allow to discuss the impact of thermal annealing on char combustion under conditions of practical interest.     

差分法求解时空分布的激光动力学模型

利用速率方程理论和差分法数值计算,建立了描述激光器内部粒子数密度和光子数密度的时间演化和空间分布的动力学模型.该方法完善了普通的激光速率方程理论,为了解激光能量的时间演化和空间分布提供了较好的理论模型. 关键词： 速率方程 差分法 动力学模型 铜激光     

Development of a reduced chemical kinetic mechanism for a gasoline surrogate for gasoline HCCI combustion

A reduced chemical kinetic mechanism consisting of 48 species and 67 reactions is developed and validated for a gasoline surrogate fuel. The surrogate fuel is modeled as a blend of iso-octane, n-heptane, and toluene. The mechanism reduction is performed using sensitivity analysis, investigation of species concentrations, and consideration of the main reaction path. Comparison between ignition delay times calculated using the proposed mechanism and those obtained from shock tube data show that the reduced mechanism can predict delay times with good accuracy at temperatures above 1000 K. The mechanism can also predict the two-stage ignition at the moment of ignition. A rapid compression machine (RCM) is designed to measure ignition delay times of gasoline and gasoline surrogates at temperatures between 890 and 1000 K. Our experimental results suggest that a new gasoline surrogate that has a different mixture ratio than previously defined surrogates is the most similar to gasoline. In addition, the reduced mechanism is validated for the RCM experimental conditions using CFD simulations.     

Prediction of NOx emissions from a simplified biodiesel surrogate by applying stochastic simulation algorithms (SSA)

A stochastic simulation algorithm (SSA) approach is implemented with the components of a simplified biodiesel surrogate to predict NOx (NO and NO₂) emission concentrations from the combustion of biodiesel. The main reaction pathways were obtained by simplifying the previously derived skeletal mechanisms, including saturated methyl decenoate (MD), unsaturated methyl 5-decanoate (MD5D), and n-decane (ND). ND was added to match the energy content and the C/H/O ratio of actual biodiesel fuel. The MD/MD5D/ND surrogate model was also equipped with H₂/CO/C₁ formation mechanisms and a simplified NOx formation mechanism. The predicted model results are in good agreement with a limited number of experimental data at low-temperature combustion (LTC) conditions for three different biodiesel fuels consisting of various ratios of unsaturated and saturated methyl esters. The root mean square errors (RMSEs) of predicted values are 0.0020, 0.0018, and 0.0025 for soybean methyl ester (SME), waste cooking oil (WCO), and tallow oil (TO), respectively. The SSA model showed the potential to predict NOx emission concentrations, when the peak combustion temperature increased through the addition of ultra-low sulphur diesel (ULSD) to biodiesel. The SSA method used in this study demonstrates the possibility of reducing the computational complexity in biodiesel emissions modelling.     

Investigation of isothermal and no-isothermal oxidation of SiC powder using an analytic kinetic model

The oxidation of SiC powder has been investigated under non-isothermal and isothermal conditions. X-ray diffraction (XRD) analysis and transmission electron microscopy (TEM) were employed to investigate the morphological development during the oxidation. The results show that the major oxidation product was amorphous silica and the oxidation reaction was mainly diffusion-controlled. Based on limited experimental data, an analytic kinetic model, which expresses the oxidation weight gain as a function of time and temperature explicitly, has been used to predict the oxidation behavior of SiC powder. The comparison between experimental results and theoretical calculation shows that this new model works very well. The activation energy of non-isothermal and isothermal oxidation of SiC powder has been derived to be 226.5 kJ/mol and 187.5 kJ/mol, respectively.     

Transient properties of a bistable kinetic model with quantum corrections

The transient properties of a Brownian particle moving in a bistable system with quantum corrections are investigated. The Quantum Smoluchowski Equation (QSE) is fully valid for high temperatures; for low temperatures it is valid only in a restricted domain of the state space. The quantum effects in a bistable system stand out for low temperatures. Explicit expressions of the mean first-passage time (MFPT) are obtained by using a steepest-descent approximation. The quantum effects are against the particle moving towards the destination from its original position.     

A chemical kinetic model for chemical vapor deposition of carbon nanotubes

Carbon nanotubes (CNTs) are classified among the most promising novel materials due to their exceptional physical properties. Still, optimal fabrication of carbon nanotubes involves a number of challenges. Whatever be the fabrication method, a process optimization can be evolved only on the basis of a good theoretical model to predict the parametric influences on the final product. The work reported here investigates the dependence of the deposition parameters on the controllable parameters for carbon nanotube growth during Chemical vapor deposition (CVD), through a chemical kinetic model. The theoretical model consisted of the design equations and the energy balance equations, based on the reaction kinetics, for the plug flow and the batch reactor, which simulate the CVD system. The numerical simulation code was developed in-house in a g++ environment. The results predicted the growth conditions for CNT: the deposition temperature, pressure and number of atoms, which were found to be influenced substantially by the initial controllable parameters namely the temperature, volumetric flow rate of the carbon precursor, and the reaction time. An experimental study was also conducted on a CVD system developed in the laboratory, to benchmark the computational results. The experimental results were found to agree well with the theoretical predictions obtained from the model.     

大气光学湍流估算模式及其相似性函数

地表热通量和水汽通量对全球气候变化和大气环流有着重要而广泛的影响,而Monin-Obukhov(M-O)相似性函数在计算近地层热通量和水汽通量的过程中扮演着重要的角色;同时M-O相似性函数是大气光学湍流估算模式中不可或缺的因子。通过对合肥西郊35 m铁塔上气象数据的分析,利用非线性最小二乘法拟合得到了一套全新的M-O相似性函数。将之与前人提出的相似性函数作对比,展现出了较好的一致性。同时,该函数大气光学湍流的估算模式中,估算值与实测值具有较好的吻合度。分析结果表明：在稳定条件和非常不稳定条件下,可以认为温度相似性函数等于湿度相似性函数,在弱不稳定条件下两者不再满足这种相似性。     

New method for determination of equilibrium/kinetic sorption parameters

We proposed a new method from which kinetic sorption parameters can be estimated using aqueous phase concentration versus time data commonly available from adsorption tests. The method relies on the analytical solution that was solved for two-site reversible sorption kinetics based on mass conservation law for solute in a batch reaction system. In order to validate the method, model parameters were compared with those of three-stage kinetic models available in the literature. It was revealed that model parameters of the two-site kinetics could accurately be estimated as much as other model parameters. Advantage of the new method is acquisition of additional parameter, distribution or partitioning coefficient (K_d) frequently used in the analysis of chemical transfer in the solid–liquid interface.     

Solution of the BGK model kinetic equation for very hard particle interaction

We study the Bhatnagar-Gross-Krook model kinetic equation with a velocity-dependent collision frequency. We derive the conditions that must be verified in order to keep the main physical properties of the Boltzmann equation, i.e.,H-theorem and conservation laws. The particular case of the so-called VHP interaction is considered, and the resulting kinetic equation is solved for a homogeneous and isotropic gas. Overpopulation phenomena are observed and analyzed for some kinds of initial conditions. The results are compared, where possible, with the exact solution of the Boltzmann equation.     

Dynamic compensation temperature in kinetic spin-5/2 Ising model on hexagonal lattice

We present a study of the dynamic behavior of a two-sublattice spin-5/2 Ising model with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on alternate layers of a hexagonal lattice by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=5/2 and S=5/2. We employ the Glauber transition rates to construct the mean-field dynamic equations. First, we investigate the time variations of the average sublattice magnetizations to find the phases in the system and then the thermal behavior of the dynamic sublattice magnetizations to characterize the nature (first- or second-order) of the phase transitions and to obtain the dynamic phase transition (DPT) points. We also study the thermal behavior of the dynamic total magnetization to find the dynamic compensation temperature and to determine the type of the dynamic compensation behavior. We present the dynamic phase diagrams, including the dynamic compensation temperatures, in nine different planes. The phase diagrams contain seven different fundamental phases, thirteen different mixed phases, in which the binary and ternary combination of fundamental phases and the compensation temperature or the L-type behavior strongly depend on the interaction parameters.     

From the eden model to the kinetic growth walk: A generalized growth model with a finite lifetime of growth sites

We propose a new class of cluster growth models where growth sites have a finite lifetime , which contains as special cases the Eden model ( = ) and the kinetic growth walk ( = 1). For finite but large values the growth process can be characterized by a crossover timet _X; for times belowt _X an Eden-type cluster is formed, while for times abovet _X the growth process belongs to the universality class of the self-avoiding random walk. The crossover time increases monotonically with . We develop a scaling theory for the time evolution of the mean end-to-end distance between the seed and the last-added site, and for the average number of growth sites by which the kinetics of the growth process can be characterized. We test this scaling theory by extensive Monte Carlo simulations. We also extend our results to inhomogeneous media (percolation systems).     

The dynamic compensation temperature in a kinetic spin-5/2 Ising model on a hexagonal lattice

We present a study of the dynamic behavior of a two-sublattice spin-5/2 Ising model with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on alternating layers of a hexagonal lattice by using the Glauber-type stochastic dynamics.The lattice is formed by alternate layers of spins σ=5/2 and S=5/2.We employ the Glauber transition rates to construct the mean-field dynamic equations.First,we investigate the time variations of the average sublattice magnetizations to find the phases in the system and then the thermal behavior of the dynamic sublattice magnetizations to characterize the nature(first-or second-order) of the phase transitions and to obtain the dynamic phase transition(DPT) points.We also study the thermal behavior of the dynamic total magnetization to find the dynamic compensation temperature and to determine the type of the dynamic compensation behavior.We present the dynamic phase diagrams,including the dynamic compensation temperatures,in nine different planes.The phase diagrams contain seven different fundamental phases,thirteen different mixed phases,in which the binary and ternary combination of fundamental phases and the compensation temperature or the L-type behavior strongly depend on the interaction parameters.     

Investigation of flame structure and burning intensity of partially premixed methane enrichment of syngas using OH-PLIF and kinetic simulation

Various experiments were conducted to study the combustion characteristics of partially premixed methane enrichment of syngas by using the OH-PLIF technique. Experiments were conducted on a co-flow burner, and the methane concentration (X_CH4 = CH₄/(H₂+CO+CH₄)) was varied from 0 to 20%, the overall equivalence ratio was varied from 0.4 to 1.2 and the inner equivalence ratio was varied from 1.5 to 3.5. Kinetic simulation was conducted by using OPPDIF module of CHEMKIN-Pro software. Results show that an increase in X_CH4 and ?_overall weakens the OH signal intensity. Adding methane into the fuel greatly increases the height of the inner flame front, and the increase of methane concentration has a negative effect on flame propagation speed. Meanwhile, simulation results remain consistent with the experiments. The main OH radical production reaction changes from R46: H+HO₂ = 2OH to R38: H+O₂ = O+OH when methane concentration contained in the fuel mixture increases. Sensitivity analysis also indicates that reaction which plays a dominant effect on temperature changes with the increase of methane concentration.     

Development of single mode fiber coupling coefficient using kinetic model

We propose a simple kinetic model that can be used to improve the coupling coefficient value of a single mode fiber coupler in the fabrication process. The proposed model is time independent, where the internal and external parametric functions are included. The simulation is integrated over the coupling ratio range for the various fiber separations. The coupling coefficient value of the device is examined by using the coupling ratio range from 1% to 75%. The result obtained is compared with the experimental results, where it is noted that the separation of fiber cores significantly affects the coupling coefficient, exhibiting exponential behavior. We also found that the coupling coefficient gradient is significantly changed with respect to the coupling ratio. This model can be used to determine power losses of the fiber coupler at the coupled region, while the fabrication of the fiber coupler is operated.     

A mixing controlled direct chemistry (MCDC) model for diesel engine combustion modelling using large eddy simulation

A mixing controlled direct chemistry (MCDC) combustion model with sub-grid scale (SGS) mixing effects and chemical kinetics has been evaluated for Large Eddy Simulation (LES) of diesel engine combustion. The mixing effect is modelled by a mixing timescale based on mixture fraction variance and sub-grid scalar dissipation rate. The SGS scalar dissipation rate is modelled using a similarity term and a scaling factor from the analysis of Direct Numerical Simulation (DNS) data. The chemical reaction progress is estimated from a kinetic timescale based on local internal energy change rate and equilibrium state internal energy. An optical research engine operating at conventional operating conditions and Low Temperature Combustion (LTC) conditions was used for evaluation of the combustion model. From the simulation results, the effect of SGS scalar mixing is evaluated at different stages of combustion. In the context of LES, the new approach provides improved engine modelling results compared to the Direct Chemistry Solver (DCS) combustion model.     

Pseudo‐homogeneous kinetic model for esterification of acetic acid with propanol isomers over dodecatungstophosphoric acid supported on montmorillonite k10

Esterification of acetic acid with propanol isomers such as isopropanol and n‐propanol was carried out over dodecatungstophosphoric acid (DTPA), dodecamolybdophosphoric acid ammonium salt hydrate, and sodium tungstate hydrated purified supported on montmorillonite K10, which were characterized by powder X‐ray diffraction, Brunauer–Emmett–Teller, and temperature programmed ammonia desorption. A pseudo‐homogeneous (P‐H) kinetic model was established for esterification of acetic acid with propanol isomers over DTPA supported on montmorillonite K10. Effects of various parameters such as reaction time, speed of agitation, particle size, temperature, percent catalyst loading, molar ratio and mixture of propanol isomer were investigated in detail. The 20% (w/w) DTPA/K10 was found to be an optimum solid catalyst with 82% n‐propanol and 53% isopropanol conversion with 100% selectivity toward propyl acetate. The 20% (w/w) DTPA/K10 catalyst was found to be reusable for three cycles. The reaction follows second‐order kinetics with activation energies of 25.53 kJ mol^?1 and 28.15 kJ mol^?1 for isopropanol and n‐propanol, respectively. Pseudo‐homogeneous kinetic model fitted with R² value of trend line 0.999. This implies that esterification reaction is kinetically controlled owing to high activation energy. Copyright © 2013 John Wiley & Sons, Ltd.     

Gas kinetic algorithm for flows in Poiseuille-like microchannels using Boltzmann model equation

~~Gas kinetic algorithm for flows in Poiseuille-like microchannels using Boltzmann model equation1. Feynman, R., There's plenty of room at the bottom, Journal of Microelectromechanical Systems, 1992, 1: 60 -66. 2. Piekos, E. S., Breuer, K. S., Numerical modeling of micromechanical devices using the direct simulation Monte Carlo method, Transactions of the ASME, Journal of Fluids Engineering, 1996, 118: 464-469. 3. Beskok, A., Karniadakis, G. E., Trimmer, W., Rarefaction and …     

道路交通的流体物理模型与粒子仿真方法

针对受多种因素影响的复杂道路交通系统问题,基于颗粒动力学理论,结合传统的Lighthill-WhithamRichards物理模型,建立道路交通系统的流体物理模型,采用无网格粒子与网格相结合的方法进行数值仿真,并应用于典型道路交通问题的求解.在新模型中,将车辆比拟为硬颗粒,车辆的跟车比拟为颗粒间的碰撞相互作用,已知道路情况对驾驶员操作车辆的影响比拟为流-粒两相系统中的外部流体驱动力作用,不同车道间车辆的影响比拟为颗粒间的黏性作用,从而在颗粒动力学理论的基础上,推导建立了道路交通系统拟流体模型;引入光滑离散颗粒流体动力学(SDPH)对车辆系统模型进行离散,建立"SDPH车辆"与真实车辆之间的一一对应关系,再结合有限体积方法,对道路交通构建的双流体模型进行求解,建立求解交通流体物理模型的新型仿真方法.最后,采用所建立的模型和方法对车辆汇入以及机非混合对交通系统的影响过程进行了数值仿真,所得结果与实测值符合较好,表明新的模型和方法有效性好、可靠性高,为道路交通问题的解决提供了一条全新的途径.