Computer Aided Design Of Catalysts

This volume provides an update on recent developments in computer-aided design and modeling of catalysts for a variety of important industrial applications. Key hurdles in catalyst design are different for each application: the modeling frontiers for methane partial oxidation, automotive catalysis,

With advanced materials being in the midst of a widely acknowledged revolution, there is relentless pressure on scientists and engineers to be on the cutting edge of emerging theories and design methodologies. The 379 papers in this two part volume bring together the experience of specialists in the entire field of applications of Materials Science. This multidisciplinary meeting was held to bring together workers in a wide range of materials science and engineering activities who employ common analytical and experimental methods in their day to day work. The results of the meeting are of worldwide interest, and will help to stimulate future research and analysis in this area.

30th European Symposium on Computer Aided Chemical Engineering, Volume 47 contains the papers presented at the 30th European Symposium of Computer Aided Process Engineering (ESCAPE) event held in Milan, Italy, May 24-27, 2020. It is a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries. Presents findings and discussions from the 30th European Symposium of Computer Aided Process Engineering (ESCAPE) event Offers a valuable resource for chemical engineers, chemical process engineers, researchers in industry and academia, students, and consultants for chemical industries

Catalysts are central in modern industrial chemistry and there is an urgent need to develop new catalysts. Such a rapid pace of development brings with it a new set of challenges at all levels of research, from synthesis and characterization to testing and modelling. This book reviews the current status of combinatorial catalysis, scientific catalyst design techniques, methods for preparing inorganic combinatorial libraries, experimental design methods, data processing, system modelling an simulation, and catalyst testing. The individual contributions reveal the development of high throughput catalyst design and test methods and identify the main challenges in the field, including new catalyst preparation techniques, rapid performance evaluation, and new microreactor configurations. Readership: All those working in catalytic process analysis and development. The extensive review of catalysis principles is especially relevant for postgraduate students seeking to pursue studies in catalysis.

The book provides a comprehensive treatment of combinatorial development of heterogeneous catalysts. In particular, two computer-aided approaches that have played a key role in combinatorial catalysis and high-throughput experimentation during the last decade — evolutionary optimization and artificial neural networks — are described. The book is unique in that it describes evolutionary optimization in a broader context of methods of searching for optimal catalytic materials, including statistical design of experiments, as well as presents neural networks in a broader context of data analysis. It is the first book that demystifies the attractiveness of artificial neural networks, explaining its rational fundamental — their universal approximation capability. At the same time, it shows the limitations of that capability and describes two methods for how it can be improved. The book is also the first that presents two other important topics pertaining to evolutionary optimization and artificial neural networks: automatic generating of problem-tailored genetic algorithms, and tuning evolutionary algorithms with neural networks. Both are not only theoretically explained, but also well illustrated through detailed case studies. Contents:Background of Combinatorial Catalyst Development (M Baerns)Approaches in the Development of Heterogeneous Catalysts (M Baerns)Mathematical Methods of Searching for Optimal Catalytic Materials (M Holena)Generating Problem-Tailored Genetic Algorithms for Catalyst Search (M Holena)Analysis and Mining of Data Collected in Catalytic Experiments (M Holena)Artificial Neural Networks in the Development of Catalytic Materials (M Holena)Tunning Evolutionary Algorithms with Artificial Neural Networks (M Holena)Improving Neural Network Approximations (M Holena)Applications of Combinatorial Catalyst Development and An Outlook on Future Work (M Baerns) Readership: Chemists and chemical engineers from academia and industry working in catalysis; materials scientists; graduate students dealing with catalytic chemistry interested in computer-aided methods. Keywords:Combinatorial Catalyst Design;High-Throughput Experimentation;Computer-Aided Materials Search;Catalyst Design;Combinatorial Computational Chemistry;Data Mining;Data Analysis;Genetic Algorithms;Artificial Neural Networks

Interest in structured catalysts is steadily increasing due to the already proven, as well as potential, advantages of these catalysts. Updating the comprehensive coverage of the first edition published in 1998 with the latest science and applications, Structured Catalysts and Reactors, Second Edition gives detailed information on all aspect

This book gives a comprehensive explanation of what governs the breakage of extruded materials, and what techniques are used to measure it. The breakage during impact aka collision is explained using basic laws of nature allowing readers to determine the handling severity of catalyst manufacturing equipment and the severity of entire plants. This information can then be used to improve on the architecture of existing plants and how to design grass-roots plants. The book begins with a summary of particle forming techniques in the particle technology industry. It covers extrusion technology in more detail since extrusion is one of the workhorses for particle manufacture. A section is also dedicated on how to describe transport and chemical reaction in such particulates for of course their final use. It presents the fundamentals of the study of breakage by relating basic laws in different fields (mechanics and physics) and this leads to two novel dimensionless groups that govern breakage. These topics are then apply these topics to R&D scale-up and manufacturing and shows how this approach is directly applicable.

Catalysis is central to the chemical industry, as it is directly or involved in the production of almost all useful chemical products. In this book the authors, present the definitive account of industrial catalytic processes. Throughout Fundamentals of Industrial Catalytic Processes the information is illustrated with many case studies and problems. This book is valuable to anyone wanting a clear account of industrial catalytic processes, but is particularly useful to industrial and academic chemists and engineers and graduate working on catalysis. This book also: Covers fundamentals of catalytic processes, including chemistry, catalyst preparation, properties and reaction engineering. Addresses heterogeneous catalytic processes employed by industry. Provides detailed data on existing catalysts and catalytic reactions, process design and chemical engineering. Covers catalysts used in fuel cells.