PROPAGATION OF GASLESS COMBUSTION FRONTS: NONZERO REACTION RATE IN THE WHOLE DOMAIN

This paper deals with the gasless combustion problem in an infinite one-dimensional medium. The possibility of the existence of steadily propagating reaction waves is stated for system models with nonzero reaction rates everywhere but at the boundaries. Two forms for the chemical reaction rate dependence on the temperature are considered: the classical Arrhenius, and a modified Arrhenius incorporating and ignition temperature. The equations for the steadily propagating waves are studied in the phase-plane of the temperature and its derivative. The analysis first addresses the question of whether steadily propagating waves are admissible. Then bounds for the propagation velocity are sought and found. The results of the closed-form analysis are successfully tested against numerical experiments. Non-steady propagation regimes are also found, and regions in the parameter space associated with different asymptotic dynamical behaviour are identified.     

Mathematical modelling of structure formation during combustion synthesis of advanced materials

The synthesis of advanced materials by a wave of heterogeneous combustion propagating through a charge mixture, or the so-called self-propagating high-temperature synthesis (SHS) has many potential advantages over conventional techniques of synthesis. Because of high heating rates, steep temperature and concentration gradients, and fast accomplishment of reactions, the mechanisms of physical, chemical and structural transformations in the SHS wave are intricate and often not known. Further understanding of interaction mechanisms in SHS waves, relating the process parameters to structure and properties of the target material, and the application of SHS to producing final articles necessitates developing mathematical models for SHS-related phenomena.Various aspects of mathematical modelling of SHS are discussed in this paper. They include the analysis of novel factors influencing the structure formation, viz. the heating-to-reaction and mass transfer-to-reaction time ratios, autocatalysis and intrinsic stochasticity, which are unnoticed in traditional synthesis methods. The application of chemical thermodynamics and combustion theory to modelling SHS processes is outlined. Novel mathematical models are developed for SHS on condensed systems, which involve stochastic effects and autocatalysis. New models for solid-gas systems are worked out, which include the reaction kinetics and mass transfer of a gaseous reactant and permit predicting the structure formation pattern in the SHS wave. Application of mathematical modelling to producing porous final articles by means of SHS is discussed.     

Computational fluid dynamics in the development of catalytic reactors

Computational fluid dynamics is becoming an important tool in the study of chemical engineering processes and apparatuses (in particular, the share of works with the application of this method is nearly 6% of the total number of all chemical engineering works issued by Elsevier Science Publishers in 2010). The possibilities of computational fluid dynamics are demonstrated using examples from three different chemical engineering fields: developing a method for loading a tubular reactor for the steam conversion of natural gas, studying heat transfer in a reactor for the hydrogenation of vegetable oils upon the replacement of a catalyst, and investigating the transitional processes in an automobile neutralizer. The results from computational fluid dynamics are verified by comparing them with experimental data in developing a method for loading a tubular reactor, using the problem of decelerating a catalyst particle with a flow of air as an example. The obtained data are compared with classical measurement data on the aerodynamic drag of a ball and a cylinder and represent the further development of works on the flow around particles of complex shape. In this work, the results from inspecting a reactor for the hydrogenation of oils with allowance for the possible heating and uniform distribution of a flow before its entering the catalyst bed are presented. It is shown that the construction of the reactor does not ensure homogeneity of the reaction flow at the desired level and requires modification of heating elements. The efficiency of computational fluid dynamics for investigating fast processes with a chemical reaction is exemplified by studying the transitional processes in an catalytic automobile neutralizer (the effect of flow dynamics and heat transfer on the thermal regime in a honeycomb catalyst particle is very difficult to study by experimental methods). The application of computational fluid dynamics allows us to reduce considerably the time and cost of developing and optimizing the designs of efficient catalytic fixed-, fluidized-, or moving-bed reactors (particularly multiphase stirred (slurry) reactors), along with mixers, adsorbers, bubblers, and other chemical engineering apparatuses with moving media.     

MODELING, SIMULATION AND DESIGN OF CONVECTIVE INDUSTRIAL DRYERS

The use of computers to perform simulations of chemical engineering processes has lead to the development of software tools that perform most tedious computations in the field of process analysis, mathematical modeling and design. In the case of dryers, these mathematical programming aspects can be dealt in a straightforward way. The mathematical models of all popular convective dryers are presented and analysed. The transport and thermophysical properties of materials and air involved in the developed mathematical models are briefly discussed. The simulation of convective drying processes facilitated by modern computer technology is outlined and discussed. Design of convective industrial dryers is described and performed through the simulation tools developed. Short-cut design techniques are introduced allowing concentrated information on design results for various levels of process parameters and variables to be integrated in generalized design curves that produce values of optimal dryer structures and operating conditions related to cost     

从多尺度到介尺度——复杂化工过程模拟的新挑战

化工过程普遍面对具有多尺度结构的复杂系统,而作为从基本单元相互作用形成系统整体行为与功能的关键环节,介尺度结构对化工过程的定量描述和定向调控具有重要意义。同时,化学、材料、生物、物理和系统科学等领域也都逐步认识到各自的介尺度问题及其共同特性。这表明对介尺度结构与行为共性的深入研究将对科学界产生全局性的影响,同时也表明这样的研究必须通过多学科充分交流、紧密合作才能取得重大进展。本文试图从多尺度研究的背景出发探讨化工及相关过程中介尺度模拟的意义、挑战和方法,并展望其发展。     

流体驱动旋转装备应用与数值模拟方法研究进展

流体驱动旋转装备在能量转换及能量回收等过程中应用广泛。近年来,流体驱动旋转装备新结构不断涌现,其应用也得到了拓展,逐步与海水淡化、制冷、混合、测速等过程结合。在此发展过程中,计算流体力学为流体驱动旋转装备的设计优化提供了新途径。本文综述了流体驱动旋转装备在能源工程、化学工程等领域的应用,总结了流体驱动旋转装备数值模拟方法研究进展,对比了主动旋转及被动旋转两种模拟方法,指出被动旋转模拟在流体驱动旋转装备研究中的意义,展望了流体驱动旋转技术在超重力装备中的应用前景。     

Kinetics of Chemical Reactions During Detonation of Mixtures of Organic Substances with Nitric Acid

The kinetics and mechanism of chemical reactions in detonation waves propagating in mixtures of nitric acid with nitroglycol, ethylene glycol dinitrate, and acetic anhydride were studied within the framework of the Dremin—Trofimov theory of the detonation failure diameter. The state parameters in shock and detonation waves were calculated using the SGKR software package. It was shown that the decomposition of mixtures of nitric acid with organic substances in a detonation wave is a complex reaction which includes several stages. Various kinetic models are considered; effective values of the kinetic parameters are calculated for each model and for the entire process.     

A network theory for the structured modelling of chemical processes

A structuring methodology for dynamic models of chemical engineering processes is presented. The main ideas of the methodology were outlined in a previous publication for the class of well-mixed systems. In this contribution, the methodology is extended to spatially distributed systems and to particulate processes. Furthermore, the structuring principle is used to make a conceptual link between the macroscopic world of process simulation and the microscopic world of molecular simulation. It is shown that a uniform structuring principle can be applied to the modularisation of most classes of chemical engineering models. The structuring principle can be used as a theoretical framework for the implementation of modular families of chemical engineering models in modern computer aided modelling tools.     

Multicomponent Fuzzy Model for Evaluating the Energy Efficiency of Chemical and Power Engineering Processes of Drying of the Multilayer Mass of Phosphorite Pellets

A multicomponent fuzzy model was proposed for evaluating the energy efficiency of the chemical and power engineering processes of the drying of a dynamic multilayer mass of phosphorite pellets in a complex multistage chemical and power engineering system (roasting conveyor machine). The developed model includes a set of fuzzy component models for analyzing the chemical and power engineering processes of pellet drying corresponding to the results of the decomposition of these processes, a set of neuro-fuzzy production models for evaluating the energy efficiency of the individual stages of the chemical and power engineering processes of pellet drying, and a neuro-fuzzy production model of generalized evaluation of the energy efficiency of the chemical and power engineering process of pellet drying. The use of the proposed model makes it possible to evaluate the energy efficiency of both the individual stages and, in general, the chemical and power engineering process of phosphorite pellet drying under conditions of uncertainty of their thermophysical characteristics and the processes themselves; to perform online structural adjustment and parametric adaptation of the model when the mode and chemical and power engineering process of pellet drying are changed; to perform online evaluation of the energy efficiency of the chemical and power engineering process of pellet drying; and to provide quality improvement and speed of decision making on optimization of the chemical and power engineering process of pellet drying to increase the energy efficiency of these processes.     

流体运动场中的力学问题及其解法

自然过程或过程工业中,遇到的大部分物料(包括:媒体介质或原料、中间产品和产品)均为流体聚集态(包括:气体、液体或超临界流体);这些物质都是由分子组成的,且在任意两分子之间总保持一定的距离,即:分子所占据的空间是不连续的;现有许多研究者正力图采用离散模型(分子动力学、蒙特卡罗法和量子力学)解决工程中所遇到的问题[1];但若在1mm3工程特征尺寸中含有1010以上个分子(满足统计规律)时,流体场中的物理变化、化学变化、生化变化和社会变化就会呈现出连续性,这时人们就可以运用几百年来延用的连续模型处理流体问题。本文将采用连续模型探讨流体运动场中的力学问题。     

舞动的液滴：界面现象与过程调控

液滴动态行为的调控在包括微化工、相变传热、喷雾冷却、农药喷洒、微流控芯片等领域都具有广泛的应用。液滴润湿过程包含着复杂的固液界面现象,借助界面效应对液滴动态行为进行调控是液滴调控领域的热点方向。将围绕多尺度润湿、界面结构驱动的液滴动态行为等过程中的若干科学问题进行综述。首先介绍了多尺度表面润湿基本理论,讨论了核化过程、液滴多尺度润湿、液滴弹跳和液滴多向迁移过程及液滴撞击固体表面过程中的固液界面作用机理,并展现了液滴动态调控在相变传热、喷墨打印、农药喷洒和微流控等工业过程的调控作用、应用以及主要发展趋势和方向。     

Dynamik und Stabilität verfahrenstechnischer Prozesse

Dynamics and stability of chemical engineering processes. Peculiarities of dynamic behaviour as well as stability phenomena in the field of chemical engineering are reviewed with emphasis on the stability of single evaporator tubes and on the stability and dynamics of chemical reactors with strongly exothermic reactions. It is shown that the basic behaviour can be explained in both cases by fairly simple considerations. Some new aspects of general stability theory are also discussed briefly.     

Investigating the process of liquid-liquid extraction by means of computational fluid dynamics

Liquid-liquid two-phase flow in extraction columns of the rotating disc contactor type is analysed using the multi-dimensional computational fluid dynamics (CFD) technique. Euler-Euler and Euler-Lagrange models are employed to give insight into the global flow structure and to analyse the turbulence related dispersion processes. Laser-Doppler velocity measurements are used to check the Euler-Euler results while a measured residence time distribution allows the assessment of the Euler-Lagrange approach. The results give rise to the expectation that CFD will become an accepted design tool in chemical engineering.     

Closed-form solution to the problem of reaction with fixed bed adsorption using delay-differential equations

Delay-differential equations (DDEs) can describe many chemical engineering models. However, the formalism of DDEs appears to be underutilized in chemical engineering. We have recast the canonical chemical engineering problem of batch reaction with fixed bed sorption into the form of a delay-differential equation, obtaining a more intuitive model and a simpler closed form solution than those previously reported. Considerable model reduction is possible through the use of DDE formalism when one considers that chemical processes can be partially represented by networks of transportation and state delays. Analytical and numerical methods for solution, as well as controllability and stability theory for systems of DDEs, are nearly as rich and developed as those for ordinary differential equations. Significant progress thus may be possible in areas such as the modeling, synthesis, and control of chemical processes, if the governing equations can be expressed in the form of delay-differential equations.     

Quantitative analysis of cellular metabolic dissipative, self-organized structures

One of the most important goals of the postgenomic era is understanding the metabolic dynamic processes and the functional structures generated by them. Extensive studies during the last three decades have shown that the dissipative self-organization of the functional enzymatic associations, the catalytic reactions produced during the metabolite channeling, the microcompartmentalization of these metabolic processes and the emergence of dissipative networks are the fundamental elements of the dynamical organization of cell metabolism. Here we present an overview of how mathematical models can be used to address the properties of dissipative metabolic structures at different organizational levels, both for individual enzymatic associations and for enzymatic networks. Recent analyses performed with dissipative metabolic networks have shown that unicellular organisms display a singular global enzymatic structure common to all living cellular organisms, which seems to be an intrinsic property of the functional metabolism as a whole. Mathematical models firmly based on experiments and their corresponding computational approaches are needed to fully grasp the molecular mechanisms of metabolic dynamical processes. They are necessary to enable the quantitative and qualitative analysis of the cellular catalytic reactions and also to help comprehend the conditions under which the structural dynamical phenomena and biological rhythms arise. Understanding the molecular mechanisms responsible for the metabolic dissipative structures is crucial for unraveling the dynamics of cellular life.     

Fluid dynamics of flow through microscale lattice structures formed from self‐propagating photopolymer waveguides

The fluid dynamics of flow through microscale lattice structures is characterized for different unit cell sizes, flow angles, and flow rates. The structures consist of an octahedral‐type periodic unit cell, which is formed from an interconnected pattern of self‐propagating photopolymer waveguides. The periodic unit cell of each sample has a node‐to‐node spacing between 800 and 2400 μm and a truss member diameter between 148 and 277 μm. Water is directed through the microscale lattice structures, and the resulting pressure drop is investigated for two different flow angles and superficial flow rates between 0.5 and 4.8 L/min. Finite element analysis is used to determine pressure drop in the laminar flow regime. The results are used to develop a correlation describing friction factor as a function of flow direction, geometric characteristics, and Reynolds number. This work enables control of the fluid dynamics in microarchitected multifunctional truss materials through design and superficial flow angle. © 2010 American Institute of Chemical Engineers AIChE J, 2011     

Scoping biology-inspired chemical engineering

Biology is a rich source of great ideas that can inspire us to find successful ways to solve the challenging problems in engineering practices including those in the chemical industry. Bio-inspired chemical engineering(Bio Ch E)may be recognized as a significant branch of chemical engineering. It may consist of, but not limited to, the following three aspects: 1) Chemical engineering principles and unit operations in biological systems; 2) Process engineering principles for producing existing or developing new chemical products through living ‘devices';and 3) Chemical engineering processes and equipment that are designed and constructed through mimicking(does not have to reproduce one hundred percent) the biological systems including their physical–chemical and mechanical structures to deliver uniquely beneficial performances. This may also include the bio-inspired sensors for process monitoring. In this paper, the above aspects are defined and discussed which establishes the scope of BioChE.     

聚焦结构、界面与多尺度问题,开辟化学工程的新里程

20世纪90年代以来,随着计算机技术和测量仪器的迅速发展,化学工程的研究水平日益提升,由经验规则的判断逐渐提高到计算机模拟量化分析. 化学工程的研究范围也日益扩大,下至纳微尺度结构与界面的观察与量化,上至宏观尺度设备与工厂的系统集成. 化学工程的服务对象也由化学工业扩展到冶金、材料、能源、环境、生物等诸多进行物质转化的过程工业. 目前化工科技界正在呼吁寻求继第一里程单元操作、第二里程传递过程和化学反应工程之后的第三里程. 化学工程中以往惯用的忽视非均匀多尺度结构和界面存在的平均方法是造成预测偏差和调控、放大困难的主要原因. 必须关注结构、界面和多尺度问题,研究多尺度结构、界面的量化预测理论和优化调控方法,建立多尺度结构、界面与"三传一反"的关系模型,与当代先进的计算方法、计算流体力学和计算机模拟相结合,有望解决化工过程与设备的优化调控与放大的难题,成为化学工程发展的新里程.     

Dynamics of gas–solid fluidised beds with non-spherical particle geometry

Fluidised beds play an important role in physical and chemical engineering processing. Understanding the granular motion within these beds is essential for design, optimisation and control of such processes. Motion on the particle scale is difficult to measure experimentally, making computational simulations invaluable for determining the dynamics within such systems. Computational models which have had the greatest success at capturing the full range of dynamics are coupled discrete element model and Navier–Stokes solvers, based on a pressure-gradient-force formulation. However, most discrete element models assume spherical geometry for the particles. Particle shape in many important industrial processes, such as catalysis and pyrolysis, is often non-spherical. We present a re-formulation of the pressure-gradient force model, based on a modified pressure correction method, coupled to a discrete element model with non-spherical grains. The drag relations for the coupling are modified to take into account the grain shape and cross-sectional area relative to the local gas flow. We show that grain shape has a significant effect on the dynamics of the fluidised bed, including increased pressure gradients within the bed and lower fluidisation velocities when compared to beds of spherical particles. A model is presented to explain these effects, showing that they are due to both decreased porosity within the bed as well as the relative particle cross-sectional area creating a greater net drag over the bed. Our findings will be of interest from an applied standpoint as well as showing fundamental effects of particle shape on coupled fluid and granular flow.