Lattice Boltzmann model for combustion and detonation

In this paper we present a lattice Boltzmann model for combustion and detonation. In this model the fluid behavior is described by a finite-difference lattice Boltzmann model by Gan et al. [Physica A, 2008, 387: 1721]. The chemical reaction is described by the Lee-Tarver model [Phys. Fluids, 1980, 23: 2362]. The reaction heat is naturally coupled with the flow behavior. Due to the separation of time scales in the chemical and thermodynamic processes, a key technique for a successful simulation is to use the operator-splitting scheme. The new model is verified and validated by well-known benchmark tests. As a specific application of the new model, we studied the simple steady detonation phenomenon. To show the merit of LB model over the traditional ones, we focus on the reaction zone to study the non-equilibrium effects. It is interesting to find that, at the von Neumann peak, the system is nearly in its thermodynamic equilibrium. At the two sides of the von Neumann peak, the system deviates from its equilibrium in opposite directions. In the front of von Neumann peak, due to the strong compression from the reaction product behind the von Neumann peak, the system experiences a sudden deviation from thermodynamic equilibrium. Behind the von Neumann peak, the release of chemical energy results in thermal expansion of the matter within the reaction zone, which drives the system to deviate the thermodynamic equilibrium in the opposite direction. From the deviation from thermodynamic equilibrium, Δ _m *, defined in this paper, one can understand more on the macroscopic effects of the system due to the deviation from its thermodynamic equilibrium.     

Nonequilibrium effects of reactive flow based on gas kinetic theory

How to accurately probe chemically reactive flows with essential thermodynamic nonequilibrium effects is an open issue. Via the Chapman–Enskog analysis, the local nonequilibrium particle velocity distribution function is derived from the gas kinetic theory. It is demonstrated theoretically and numerically that the distribution function depends on the physical quantities and derivatives, and is independent of the chemical reactions directly as the chemical time scale is longer than the molecular relaxation time. Based on the simulation results of the discrete Boltzmann model, the departure between equilibrium and nonequilibrium distribution functions is obtained and analyzed around the detonation wave. In addition, it has been verified for the first time that the kinetic moments calculated by summations of the discrete distribution functions are close to those calculated by integrals of their original forms.     

炸药爆轰的连续介质本构模型和数值计算方法

假定炸药和爆轰产物处于局部热力学平衡状态, 即它们的压力和温度相同, 利用热力学基本关系建立炸药爆轰过程的连续介质本构模型的一般理论框架. 在此框架下, 炸药爆轰本构模型由一组常微分方程构成, 包括炸药和爆轰产物的状态方程、简单混合法则、化学反应速率方程和能量守恒方程, 易于由成熟的计算方法如梯形法等进行求解. 一组广义Maxwell型非线性固体本构形式的微分方程描述了压力和温度随时间的演化速率与应变率和化学反应速率的关系, 借助简单混合物理论, 其中的系数由炸药和爆轰产物的材料参数确定. 未反应的炸药和爆轰产物采用JWL状态方程, 化学反应率方程采用Lee-Tarver点火-燃烧二项式模型, 模拟PBX-9404炸药的一维冲击波起爆过程和爆轰波传播过程. 计算结果表明了本文给出的本构模型和相应计算方法的有效性. 关键词： 炸药爆轰 本构模型 化学反应率方程 数值模拟     

一个高效的离散Boltzmann爆轰模型

构建一个适用于爆轰过程模拟的离散Boltzmann模型.该模型由一个离散Boltzmann方程和一个唯象反应率方程构成;在物理建模上,它等效于一个传统Navier-Stokes模型外加一个关于热动非平衡行为的粗粒化模型.与传统流体模型相比,它能够提供更多的动力学和动理学信息.该模型采用16个离散速度,相比于使用33个离散速度的模型具有更高的运算效率,模型中引入了额外自由度,通过调节额外自由度的数目,可以模拟各种不同比热比的爆轰.采用爆轰问题中的一些经典算例对所建立的模型进行数值验证.结果表明：该模型不仅对传统流体模型所能模拟的爆轰问题有效,而且能够用于一些传统流体模型不能描述的非平衡过程,有利于对爆轰问题的深入研究.     

Nonlinear transport in the Boltzmann limit

Formal expressions for the irreversible fluxes of a simple fluid are obtained as functionals of the thermodynamic forces and local equilibrium time correlation functions. The Boltzmann limit of the correlation functions is shown to yield expressions for the irreversible fluxes equivalent to those obtained from the nonlinear Boltzmann kinetic equation. Specifically, for states near equilibrium, the fluxes may be formally expanded in powers of the thermodynamic gradients and the associated transport coefficients identified as integrals of time correlation functions. It is proved explicitly through nonlinear Burnett order that the time correlation function expressions for these transport coefficients agree with those of the Chapman-Enskog expansion of the nonlinear Boltzmann equation. For states far from equilibrium the local equilibrium time correlation functions are determined in the Boltzmann limit and a similar equivalence to the Boltzmann equation solution is established. Other formal representations of the fluxes are indicated; in particular, a projection operator form and its Boltzmann limit are discussed. As an example, the nonequilibrium correlation functions for steady shear flow are calculated exactly in the Boltzmann limit for Maxwell molecules.Research supported in part by NSF grant PHY 76-21453.     

燃烧系统的离散Boltzmann建模与模拟研究进展

燃烧系统的诸多模拟依托于流体建模, 离散Boltzmann方法(discrete Boltzmann method, DBM) 是近年来发展起来的一种新的流体介观建模方法. 本文简要评述DBM发展的两个方向——Navier-Stokes等偏微分方程的数值逼近解法和复杂系统的微介观动理学建模. 主要介绍在燃烧系统模拟方面DBM已有的工作、新近的思路、与传统流体建模的异同以及近期的研究成果. 本文重点传递的信息为: 作为复杂系统微介观动理学建模出现的DBM在模拟过程中同时给出“流动”及其相伴随的、关系最密切的那部分“热动”非平衡效应; 它为燃烧等复杂系统中各类非平衡行为的描述、非平衡信息的提取、非平衡程度的度量提供了一种简洁、有效的方法; 它所提供的热动非平衡测量量有两类: 一类是直接比较分布函数和平衡态分布函数的动理学矩关系得到的, 一类是来自于Chapman-Enskog多尺度分析给出的热传导和黏性项. 基于第二类DBM, 可以实现(燃烧等)一大类复杂流体系统的多尺度物理建模.     

A One-Dimensional Discrete Boltzmann Model for Detonation and an Abnormal Detonation Phenomenon

A one-dimensional discrete Boltzmann model for detonation simulation is presented. Instead of numerical solving Navier-Stokes equations, this model obtains the information of flow field through numerical solving specially discretized Boltzmann equation. Several classical benchmarks including Sod shock wave tube, Colella explosion problem,and one-dimensional self-sustainable stable detonation are simulated to validate the new model. Based on the new model,the influence of negative temperature coefficient of reaction rate on detonation is further investigated. It is found that an abnormal detonation with two wave heads periodically appears under negative temperature coefficient condition.The causes of the abnormal detonation are analyzed. One typical cycle of the periodic abnormal detonation and its development process are discussed.     

热动力学格子Boltzmann模型

提出了一类热动力学格子Boltzmann模型,其分布函数中含有内能项与高阶速度项。以三个HPP模型为基础,建立了一个三迭加HPP格子Boltzmann模型,并给出其局部平衡分布函数。设计了热动力学现象模拟中的外力处理方法和温度边界条件处理方法,用该模型成功地模拟了Benard热对流现象。     

Analysis of the Range of Applicability of Thermodynamic Calculations in the Engineering of Nitride Fuel Elements

The domains of applicability of thermodynamic calculations in the engineering of nitride fuel are analyzed. Characteristic values of the following parameters, which affect directly the concentration equilibration time, are estimated: nuclide production rate; characteristic times to local equilibrium in the considered temperature range; characteristic time needed for a stationary temperature profile to be established; characteristic time needed for a quasi-stationary concentration field to be established on a scale comparable to the size of a fuel pellet. It is demonstrated that equilibrium thermodynamic calculations are suitable for estimating the chemical and phase composition of fuel. However, a two-layer kinetic model should be developed in order to characterize the transport processes in condensed and gaseous phases. The process of diffusive transport needs to be taken into account in order to determine the composition in the hot region at the center of a fuel element.     

Formation of an exciton polariton condensate: thermodynamic versus kinetic regimes

We measure the polariton distribution function and the condensation threshold versus the photon-exciton detuning and the lattice temperature in a CdTe microcavity under nonresonant pumping. The results are reproduced by simulations using semiclassical Boltzmann equations. At negative detuning we find a kinetic condensation regime: the distribution is not thermal and the threshold is governed by the relaxation kinetics. At positive detuning, the distribution becomes thermal and the threshold is governed by the thermodynamic parameters of the system. Both regimes are a manifestation of polariton lasing, whereas only the latter is related to Bose-Einstein condensation defined as an equilibrium phase transition.     

双温度氩-氮等离子体热力学和输运性质计算

获得覆盖较宽温度和压力范围内的等离子体热力学和输运性质是开展等离子体传热和流动过程数值模拟的必要条件.本文通过联立Saha方程、道尔顿分压定律以及电荷准中性条件求解等离子体组分;采用理想气体动力学理论计算等离子体热力学性质;基于Chapman-Enskog方法求解等离子体输运性质.利用上述方法计算了压力为0.1, 1.0和10.0 atm (1 atm=101325 Pa),电子温度在300—30000 K范围内,非局域热力学平衡(电子温度不等于重粒子温度)条件下氩-氮等离子体的热力学和输运性质.结果表明压力和非平衡度会影响等离子体中各化学反应过程,从而对氩-氮等离子体的热力学及输运性质有较大的影响.在局域热力学平衡条件下,计算获得的氩-氮等离子体输运性质和文献报道的数据符合良好.     

Numerical investigation on detonation cell evolution in a channel with area-changing cross section

The two-dimensional cellular detonation propagating in a channel with area- changing cross section was numerically simulated with the dispersion-controlled dissipative scheme and a detailed chemical reaction model. Effects of the flow expansion and compression on the cellular detonation cell were investigated to illustrate the mechanism of the transverse wave development and the cellular detonation cell evolution. By examining gas composition variations behind the leading shock, the chemical reaction rate, the reaction zone length, and thermodynamic parameters, two kinds of the abnormal detonation waves were identified. To explore their development mechanism, chemical reactions, reflected shocks and rarefaction waves were discussed, which interact with each other and affect the cellular detonation in different ways.     

Chapman-Enskog development of the multivariate master equation

A systematic development for a Multivariate Master Equation (MME), describing reaction diffusion systems, is presented along the same lines as the Chapman-Enskog development of kinetic gas theory. Diffusion, which occurs at a very fast rate, brings the system near a state of diffusional equilibrium, the analogue of local equilibrium for gases. In diffusional equilibrium, the global Master Equation (ME) is shown to be an exact consequence of the MME. For finite systems, corrections to the global ME, resulting from the finiteness of the diffusion times, are calculated. The development is verified on an exactly solvable model and illustrated on the Schlögl model. The difficulties encountered in the thermodynamic limit are discussed, and possible outcomes suggested.     

Thermodynamic Foundations of Kinetic Theory and Lattice Boltzmann Models for Multiphase Flows

This paper demonstrates that thermodynamically consistent lattice Boltzmann models for single-component multiphase flows can be derived from a kinetic equation using both Enskog's theory for dense fluids and mean-field theory for long-range molecular interaction. The lattice Boltzmann models derived this way satisfy the correct mass, momentum, and energy conservation equations. All the thermodynamic variables in these LBM models are consistent. The strengths and weaknesses of previous lattice Boltzmann multiphase models are analyzed.     

Life, hierarchy, and the thermodynamic machinery of planet Earth

Throughout Earth's history, life has increased greatly in abundance, complexity, and diversity. At the same time, it has substantially altered the Earth's environment, evolving some of its variables to states further and further away from thermodynamic equilibrium. For instance, concentrations in atmospheric oxygen have increased throughout Earth's history, resulting in an increased chemical disequilibrium in the atmosphere as well as an increased redox gradient between the atmosphere and the Earth's reducing crust. These trends seem to contradict the second law of thermodynamics, which states for isolated systems that gradients and free energy are dissipated over time, resulting in a state of thermodynamic equilibrium. This seeming contradiction is resolved by considering planet Earth as a coupled, hierarchical and evolving non-equilibrium thermodynamic system that has been substantially altered by the input of free energy generated by photosynthetic life. Here, I present this hierarchical thermodynamic theory of the Earth system. I first present simple considerations to show that thermodynamic variables are driven away from a state of thermodynamic equilibrium by the transfer of power from some other process and that the resulting state of disequilibrium reflects the past net work done on the variable. This is applied to the processes of planet Earth to characterize the generation and transfer of free energy and its dissipation, from radiative gradients to temperature and chemical potential gradients that result in chemical, kinetic, and potential free energy and associated dynamics of the climate system and geochemical cycles. The maximization of power transfer among the processes within this hierarchy yields thermodynamic efficiencies much lower than the Carnot efficiency of equilibrium thermodynamics and is closely related to the proposed principle of Maximum Entropy Production (MEP). The role of life is then discussed as a photochemical process that generates substantial amounts of chemical free energy which essentially skips the limitations and inefficiencies associated with the transfer of power within the thermodynamic hierarchy of the planet. This perspective allows us to view life as being the means to transform many aspects of planet Earth to states even further away from thermodynamic equilibrium than is possible by purely abiotic means. In this perspective pockets of low-entropy life emerge from the overall trend of the Earth system to increase the entropy of the universe at the fastest possible rate. The implications of the theory are discussed regarding fundamental deficiencies in Earth system modeling, applications of the theory to reconstructions of Earth system history, and regarding the role of human activity for the future of the planet.     

气泡成核过程的格子Boltzmann方法模拟

利用精确差分格子Boltzmann模型探讨水在特定温度下的亚稳态及不稳定平衡态, 获得等温相变过程中形成气泡和液滴的条件, 模型预测结果与理论解符合良好. 在该等温模型的基础上耦合能量方程, 通过调节流体-壁面相互作用力获得不同的气泡与固壁间接触角, 从而建立了一种新的描述气液相变的格子Boltzmann理论模型. 利用该新模型模拟不同流体-壁面相互作用力下凹坑气泡成核过程, 再现了气泡成核过程中的三阶段特性; 探讨了接触角、曲率半径及气泡体积随气泡成核过程的变化关系, 获得了与文献结果定性符合的曲率-气泡体积关系曲线. 关键词： 格子Boltzmann方法 气泡成核过程 气液相变 接触角     

Relativistic heavy-ion collisions: An approach based on non-equilibrium thermodynamics

A new theory of particle production in high energy collisions is proposed which is based on non-equilibrium thermodynamics. The non-equilibrium model is a major extension of the equilibrium thermodynamic model of relativistic heavy-ion collisions developed earlier. While the equilibrium thermodynamic theory is appropriate for the formation of light nuclei and for pions, the non-equilibrium theory applies to the creation of particles heavier than the pion, which include such particles as the strange mesons, strange baryons and the anti-nucleons. Using an approach based on the degree of the reaction of kinetic theory, the time evolution of the composition of hadronic systems in incomplete equilibrium is investigated. Densities of produced particles are related to space-time quantities and to the production cross sections of the underlying dynamic processes. An application of the non-equilibrium approach to the production of strange matter is given. The importance of secondary processes, following pion production, in the formation of strange matter is shown. In fact, the secondary production process for kaons is as important as the direct production process arising from initial nucleon-nucleon (NN) collision of a first collision picture. Thus, kaons can be produced in a late stage of the collision of two nuclei and they do not necessarily reflect the early stages of the collision as first thought. Using the experimental number of kaons, the time of reaction is also estimated. No evidence for a long-lived state of the nuclear system is found. Expressions for particle production ratios are developed. The results of an equilibrium theory and a non-equilibrium theory are found to be similar for such ratios. The chemical equilibrium constant is shown to be present in the non-equilibrium theory; the Boltzmann factor in the production threshold energy appears in the equilibrium theory. The K^?/K⁺ ratio is estimated. Surprisingly, reasonable agreement with experiment is found in the K^?/K⁺ ratio using the equilibrium theory, even though the production processes for K⁺'s and K^?'s treated individually, are not ones for which the equilibrium theory applies. It is shown that a fundamental difference between the equilibrium and non-equilibrium theory is lost when particle ratios for non-equilibrium particles are taken. Expressions for the production of complex composite structures made of strange particles are developed. The non-equilibrium model with some modifications may be useful for high energy NN and pion-nucleon collisions.     

多孔介质中流体流动及扩散的耦合格子Boltzmann模型

多孔介质中高Péclet数和大黏性比下混溶流体的流动和扩散广泛存在于二氧化碳驱油、化工生产等工业过程中.用数值方法对该问题进行研究时,关键在于如何正确描述高Péclet数和大黏性比下多孔介质内流体的行为.为此,提出了一种基于多松弛模型和格子动理模型的耦合格子Boltzmann模型.通过Chapman-Enskog分析,证明该模型能有效求解不可压Navier-Stokes方程和对流扩散方程.数值结果表明,该模型不仅具有二阶精度和良好的稳健性,而且对于高Péclet数和大黏性比的问题具有良好的数值稳定性,为模拟此类问题提供了有效工具.     

微通道内反应流体粘性指进的数值研究

采用格子Boltzmann方法数值模拟化学反应中混溶流体在微通道中的粘性指进现象.模拟采用单浓度变量的双稳态化学反应模型,重点研究指进的形态位置随化学反应速率和稳态浓度参数（即无化学反应发生的界面浓度）的变化.结果表明：随着反应速率的增加,指进界面变薄;而稳态浓度参数的变化则影响反应区的分布以及反应速率,导致指进形态以及位置的改变,甚至出现指尖液滴分离.