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Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor
The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumption was based only on outlet gas composition or inert residence time distribution measurements. The present work theoretically investigates the catalytic CO2 methanation as a test case on different catalyst geometries, a sphere, and a ring, inside a single Temkin reaction chamber under isothermal conditions. Axial gas-phase species profiles from detailed computational fluid dynamics (CFD) are compared with a CSTR and 1D plug-flow reactor (PFR) model using a sophisticated microkinetic model. In addition, a 1D chemical reactor network (CRN) model was developed, and model parameters were adjusted based on the CFD simulations. Whereas the ideal reactor models overpredict the axial product concentrations, the CRN model results agree well with the CFD simulations, especially under low to medium flow rates. This study shows that complex flow patterns greatly influence species fields inside the Temkin reactor. Although residence time measurements suggest CSTR-like behavior, the reactive flow cannot be described by either a CSTR or PFR model but with the developed CRN model.
Journal Article
Safety in design
Sales Handles: Describes and makes a case for the use of High Temperature Gas-cooled Reactors as better and safer reactors over the currently used Light Water Reactors - Describes the application of the concept of intrinsic continuous process safeguarding in the chemical industry to other fields of society as well, including transportation, farming, the building trade, and leisure - The concept of intrinsic process safeguarding in the chemical industry comprises that the protection of reaction systems is based on their chemical and physical properties and is therefore not endangered by human errors or failures of instrumentation - Includes the description of approximately 70 accidents/incidents - Teaches the reader where applicable to integrate the safety of a design into the design itself - Recommends safe nuclear reactors Market description: Chemical, Civil, Mechanical, Risk, Safety Engineers, Chemists, Physicists, Managers (technical, production, business), Process Safety professionals, HSE professionals Government personnel involved in regulating and overseeing chemical plants and procedures as well as in traffic, storage, production etc Insurers, especially those dealing with catastrophic loss potentials-- Provided by publisher.
Book
Linking Catalyst Development and Chemical Reactor Design with Ethanol to Butadiene Processes
This study explores the relation between catalyst research and chemical reaction engineering for developing ethanol to butadiene (ETB) technologies. An ETB process involves two distinct steps: ethanol dehydrogenation to acetaldehyde and butadiene synthesis. The catalyst functions can be tailored separately or imbedded in a single formulation, leading to two-stage and one-stage processes. The performance of selected ETB catalysts is confronted with predictions based on chemical equilibrium, considering the simultaneous formation of products, by-products and impurities. The analysis shows that, essentially, the performance of ETB catalysts is controlled by kinetic factors. A shortlist of relevant catalysts for industrial implementation is proposed. The analysis highlights two key issues for industrial reactor design: catalyst deactivation/regeneration and the use of inert gas as a major process cost. The first issue is addressed by developing a comprehensive fluidized bed reactor model operating in the bubbling regime, capable of handling complex reaction kinetics. Good performance close to plug flow is obtained with bubbles at a size of 4 to 8 cm and with intensive mass transfer. The simulation reveals an autocatalytic effect of acetaldehyde on the butadiene formation favored by a well-mixed dense phase. The second study investigates the optimization of the chemical reaction section in a reactor–separation–recycle system via economic potential. The costs associated with the catalytic reactor and the catalyst charge, including regeneration, along with the costs of recycling reactants and of an inert gas if used, are key factors in determining the optimal operation region. This approach, verified by simulation in Aspen PlusTM, points out that better robustness and a limited use of an inert gas are necessary for developing industrial catalysts for the one-stage ETB process.
Journal Article
Attainable Region Theory
Recipient of the 2019 Most Promising New Textbook Award from the Textbook & Academic Authors Association (TAA). \"The authors of Attainable Region Theory: An Introduction to an Choosing Optimal Reactor make what is a complex subject and decades of research accessible to the target audience in a compelling narrative with numerous examples of real-world applications.\" TAA Award Judges, February 2019 Learn how to effectively interpret, select and optimize reactors for complex reactive systems, using Attainable Region theory
* Teaches how to effectively interpret, select and optimize reactors for complex reactive systems, using Attainable Region (AR) theory
* Written by co-founders and experienced practitioners of the theory
* Covers both the fundamentals of AR theory for readers new to the field, as we all as advanced AR topics for more advanced practitioners for understanding and improving realistic reactor systems
* Includes over 200 illustrations and 70 worked examples explaining how AR theory can be applied to complex reactor networks, making it ideal for instructors and self-study
* Interactive software tools and examples written for the book help to demonstrate the concepts and encourage exploration of the ideas
eBook
A Comparative Study of NOx Emission Characteristics in a Fuel Staging and Air Staging Combustor Fueled with Partially Cracked Ammonia
Recently, ammonia is emerging as a potential source of energy in power generation and industrial sectors. One of the main concerns with ammonia combustion is the large amount of NO emission. Air staging is a conventional method of reducing NO emission which is similar to the Rich-Burn, Quick-Mix, Lean-Burn (RQL) concept. In air-staged combustion, a major reduction of NO emission is based on the near zero NO emission at fuel-rich combustion of NH3/Air mixture. A secondary air stream is injected for the oxidation of unburned hydrogen and NHx. On the other hand, in fuel-staged combustion, NO emission is reduced by splitting NH3 injection, which promotes the thermal DeNOx process. In this study, NOx emission characteristics of air-staged and fuel-staged combustion of partially cracked ammonia mixture are numerically investigated. First, the combustion system is modeled by a chemical reactor network of a perfectly stirred reactor and plug flow reactor with a detailed chemistry mechanism. Then, the effects of ammonia cracking, residence time, and staging scheme on NOx emission are numerically analyzed. Finally, the limitations and optimal conditions of each staging scheme are discussed.
Journal Article
Constructing Physics-Informed Neural Networks with Architecture Based on Analytical Modification of Numerical Methods by Solving the Problem of Modelling Processes in a Chemical Reactor
A novel type of neural network with an architecture based on physics is proposed. The network structure builds on a body of analytical modifications of classical numerical methods. A feature of the constructed neural networks is defining parameters of the governing equations as trainable parameters. Constructing the network is carried out in three stages. In the first step, a neural network solution to an equation corresponding to a numerical scheme is constructed. It allows for forming an initial low-fidelity neural network solution to the original problem. At the second stage, the network with physics-based architecture (PBA) is further trained to solve the differential equation by minimising the loss function, as is typical in works devoted to physics-informed neural networks (PINNs). In the third stage, the physics-informed neural network with architecture based on physics (PBA-PINN) is trained on high-fidelity sensor data, parameters are identified, or another task of interest is solved. This approach makes it possible to solve insufficiently studied PINN problems: selecting neural network architecture and successfully initialising network weights corresponding to the problem being solved that ensure rapid convergence to the loss function minimum. It is advisable to use the devised PBA-PINNs in the problems of surrogate modelling and modelling real objects with multi-fidelity data. The effectiveness of the approach proposed is demonstrated using the problem of modelling processes in a chemical reactor. Experiments show that subsequent retraining of the initial low-fidelity PBA model based on a few high-accuracy data leads to the achievement of relatively high accuracy.
Journal Article
Extended Definition of Conversion and Reaction Extent for a Systematic Development of the Design Equations for Reactor Networks
The aim of this work is to present in a systematic way a novel general methodology to develop the design equations (heat and mass balances) for networks of ideal reactors, that is, Plug-Flow Reactors (PFRs) and Continuous Stirred Tank Reactors (CSTRs). In particular, after introducing the general definition of conversion to be used for reactor networks, several case studies of interest in chemical engineering are presented as topic-examples of application: (i) adiabatic-stage reactors with recycle, (ii) adiabatic-stage reactors with split, (iii) adiabatic-stage reactors intercooled by reactants and (iv) adiabatic-stage reactors with interstage distributed feed. More generally, the presented methodology can also be applied to develop the design equations for complex networks of interconnected reactors, not restricted to those considered in the present work. The motivation behind the present study lies in the fact that, to the best of our knowledge, a systematic development of the design equations of single reactors in reactor networks is currently missing in the open literature as well as in the reference textbooks of chemical reaction engineering and reactor design.
Journal Article
The Influence of Selected Process Parameters on the Efficiency of the Process of Gas Nitriding of AISI 1085 Steel
The main aim of the manuscript was to investigate the impact of modifying the parameters of the gas nitriding process of samples made from AISI 1085 steel on the course and results of the process carried out in a chemical reactor allowing for thermogravimetric measurements. The tested steel was subjected in a chemical reactor to the process of gas nitriding in the temperature range of 490–580 °C, using different sample heating rates (in the range of 1–25 °C/min) and various mixtures of nitriding gases (pure NH3, or NH3 with the addition of H2 or N2). To assess the impact of the tested process parameters on its efficiency, the thickness of the nitrided layers produced, the change in sample mass, the structure of the phases produced, the phase composition and the microhardness were examined. For the research methodology used, it was found that reducing the amount of NH3 and/or using H2 or N2 admixtures adversely affects the thickness of the nitride layers produced. At the same time, the use of a lower maximum process temperature with the same gas mixture resulted in a significant difference in the thickness of the layers. It was also found that the use of pure NH3 or a gas mixture (NH3 + H2) with higher NH3 contents resulted in higher surface microhardnesses of the samples and that for these samples, the hardness increased to a greater depth.
Journal Article