Computer-Aided Design of Catalysts

Computer-Aided Design of Catalysts
Author: Robert Becker
Publisher: CRC Press
Total Pages: 648
Release: 2020-08-19
Genre: Science
ISBN: 1000148203

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,

Combinatorial Catalysis and High Throughput Catalyst Design and Testing

Combinatorial Catalysis and High Throughput Catalyst Design and Testing
Author: E.G. Derouane
Publisher: Springer Science & Business Media
Total Pages: 497
Release: 2012-12-06
Genre: Science
ISBN: 9401143293

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.

Advanced Strategies for Catalyst Design

Advanced Strategies for Catalyst Design
Author: Laura Orian
Publisher: MDPI
Total Pages: 202
Release: 2021-04-21
Genre: Science
ISBN: 3036505563

The invention of novel and improved catalysts has a valuable impact on human activities and on our planet. Efficient catalysts are expected to be stable, active, and selective. In the past, the development of new catalysts has mainly depended on trial and error, a laborious and time-consuming approach. Nowadays, the mechanistic details of numerous important chemical reactions have been unraveled, and this information is useful for intelligently design novel catalysts. Thus, all the efforts devoted to facilitating a deep understanding of intricate catalytic mechanisms and to the preparation of novel catalysts relying on this are priceless. Chemists must set up adequate strategies, merging experimental and computational knowledge and abilities toward tuning the performance of molecules that might be successful in the lab. The contributions in this book collection are some examples of this modern chemical design.

Computer Aided Innovation of New Materials II

Computer Aided Innovation of New Materials II
Author: M. Doyama
Publisher: Elsevier
Total Pages: 980
Release: 2017-01-31
Genre: Computers
ISBN: 1483291472

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.

Zeolites and Microporous Crystals

Zeolites and Microporous Crystals
Author: T. Hattori
Publisher: Elsevier
Total Pages: 539
Release: 1994-06-28
Genre: Technology & Engineering
ISBN: 0080887716

This volume comprises the proceedings of the International Symposium on Zeolites and Microporous Crystals (ZMPC '93). At this meeting progress in the following areas was discussed: crystal chemistry; synthesis; ion exchange and modification; adsorption and diffusion; intercalation and cross-linking; host-guest interaction; catalysis; applications.

Catalysis

Catalysis
Author: B. Viswanathan
Publisher: CRC Press
Total Pages: 428
Release: 2002
Genre: Science
ISBN: 9780849324246

Students contemplating careers in chemistry, whether in research, practice, or academia, obviously need a solid grounding in proper research methodology, reasoning, and analysis. However, there are few resources available that efficiently and effectively introduce these concepts and techniques and inspire students to undertake advanced research, particularly in the area of catalysis. Catalysis: Principles and Applications evolved out of a special, resoundingly successful short course for graduate students interested in catalysis. It covers nearly the entire gamut of the subject, from its fundamentals to its modern, applied aspects. The chapters were contributed by catalysis specialists from leading academic institutions, national laboratories and industrial R&D labs. Because they are based on the authors' lecture notes, each chapter is highly accessible and for the most part self-contained. Topics include various spectroscopic methods, biocatalysis, x-ray and thermal analysis, photocatalysis, and recent developments, such as solid acid catalysts, fine chemical synthesis, and computer-aided catalyst design. The book also contains discussions on a variety of modern applications, including environmental pollution control, petroleum refining, fuel cells, and monomolecular films. Logically presented, well-illustrated, and thoroughly referenced, Catalysis: Principles and Applications offers an outstanding basis for courses in catalysis. It not only imparts the fundamentals, synthesis, characterization, and applications of catalysis, but does so in a way that will motivate students to pursue more advanced studies and ultimately careers in the field.

Ziegler Catalysts

Ziegler Catalysts
Author: Gerhard Fink
Publisher: Springer Science & Business Media
Total Pages: 509
Release: 2012-12-06
Genre: Technology & Engineering
ISBN: 3642791360

Forty years after Ziegler's discovery of the "Aufbaureaktion" and low-pressure ethene polymerization, transition metal catalyzed olefin and diolefin polymerization continues to represent one of the most active and exciting areas. Since the 1980s, outstanding scientific innovations and process improvements have revolutionized polyolefin technology and greatly simplified polymerization processes. Well-defined catalyst systems are now at hand and facilitate the understanding of basic reaction mechanisms and correlations between catalyst structures, polymer microstructures, and polymer properties. This book reviews some of the modern approaches in organometallic chemistry, Ziegler-Natta catalysis, polymerization processes, design of novel materials, and the modelling in catalyst and process development.

Conducting Educational Design Research

Conducting Educational Design Research
Author: Susan McKenney
Publisher: Routledge
Total Pages: 268
Release: 2013-06-19
Genre: Education
ISBN: 1136734376

Educational design research blends scientific investigation with systematic development and implementation of solutions to educational problems. Empirical investigation is conducted in real learning settings-not laboratories-to craft usable and effective solutions. At the same time, the research is carefully structured to produce theoretical understanding that can serve the work of others. To support graduate students as well as experienced researchers who are new to this approach, Conducting Educational Design Research integrates multiple perspectives of educational design research throughout this three-part book. Part one clarifies the educational design research origins, approach and outcomes. It also presents a generic model portraying the overall process. Part two discusses the constituent elements of the model in detail, these are: analysis and exploration; design and construction; evaluation and reflection; and implementation and spread. Part three offers recommendations for proposing, reporting and advancing educational design research. Through related readings and richly varied examples, Conducting Educational Design Research offers clear and well-documented guidance on how to conceptualize and conduct this stimulating form of inquiry. For decades, policies for educational research worldwide have swung back and forth between demanding rigor above all other concerns, and increasing emphasis on impact. These two qualities need not be mutually exclusive. This volume supports readers in grasping and realizing the potential of educational design research. It demonstrates how rigorous and relevant investigation can yield both theoretical understanding and solutions to urgent educational problems.

Computational Catalysis

Computational Catalysis
Author: Aravind Asthagiri
Publisher: Royal Society of Chemistry
Total Pages: 277
Release: 2014
Genre: Science
ISBN: 1849734518

This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.