Computational Methods In Catalysis And Materials Science
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Computational Methods In Catalysis And Materials Science
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Author : Rutger A. van Santen
language : en
Publisher: John Wiley & Sons
Release Date : 2015-11-19
Computational Methods In Catalysis And Materials Science written by Rutger A. van Santen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-19 with Technology & Engineering categories.
This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.
Computational Methods In Catalysis And Materials Science
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Author :
language : de
Publisher:
Release Date : 2011
Computational Methods In Catalysis And Materials Science written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with categories.
Heterogeneous Catalysts
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Author : Wey Yang Teoh
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-23
Heterogeneous Catalysts written by Wey Yang Teoh and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-23 with Technology & Engineering categories.
Presents state-of-the-art knowledge of heterogeneous catalysts including new applications in energy and environmental fields This book focuses on emerging techniques in heterogeneous catalysis, from new methodology for catalysts design and synthesis, surface studies and operando spectroscopies, ab initio techniques, to critical catalytic systems as relevant to energy and the environment. It provides the vision of addressing the foreseeable knowledge gap unfilled by classical knowledge in the field. Heterogeneous Catalysts: Advanced Design, Characterization and Applications begins with an overview on the evolution in catalysts synthesis and introduces readers to facets engineering on catalysts; electrochemical synthesis of nanostructured catalytic thin films; and bandgap engineering of semiconductor photocatalysts. Next, it examines how we are gaining a more precise understanding of catalytic events and materials under working conditions. It covers bridging pressure gap in surface catalytic studies; tomography in catalysts design; and resolving catalyst performance at nanoscale via fluorescence microscopy. Quantum approaches to predicting molecular reactions on catalytic surfaces follows that, along with chapters on Density Functional Theory in heterogeneous catalysis; first principles simulation of electrified interfaces in electrochemistry; and high-throughput computational design of novel catalytic materials. The book also discusses embracing the energy and environmental challenges of the 21st century through heterogeneous catalysis and much more. Presents recent developments in heterogeneous catalysis with emphasis on new fundamentals and emerging techniques Offers a comprehensive look at the important aspects of heterogeneous catalysis Provides an applications-oriented, bottoms-up approach to a high-interest subject that plays a vital role in industry and is widely applied in areas related to energy and environment Heterogeneous Catalysts: Advanced Design, Characterization and Applications is an important book for catalytic chemists, materials scientists, surface chemists, physical chemists, inorganic chemists, chemical engineers, and other professionals working in the chemical industry.
Molecular Modeling Techniques In Material Sciences
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Author : Jörg-Rüdiger Hill
language : en
Publisher: CRC Press
Release Date : 2005-03-30
Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-03-30 with Science categories.
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Mechanisms In Heterogeneous Catalysis
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Author : Rutger A Van Santen
language : en
Publisher: World Scientific
Release Date : 2023-06-28
Mechanisms In Heterogeneous Catalysis written by Rutger A Van Santen and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-28 with Science categories.
Heterogeneous catalysis has developed over the past two centuries as a technology driven by the needs of society, and is part of Nobel Prize-winning science. This book describes the spectacular increase in molecular understanding of heterogenous catalytic reactions in important industrial processes. Reaction mechanism and kinetics are discussed with a unique focus on their relation with the inorganic chemistry of the catalyst material. An introductory chapter presents the development of catalysis science and catalyst discovery from a historical perspective. Five chapters that form the thrust of the book are organized by type of reaction, reactivity principles, and mechanistic theories, which provide the scientific basis to structure-function relationships of catalyst performance. Present-day challenges to catalysis are sketched in a final chapter. Written by one of the world's leading experts on the topic, this definitive text is an essential reference for students, researchers and engineers working in this multibillion-dollar field.
Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile
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Author : Sadasivan Shankar
language : en
Publisher: Springer Nature
Release Date : 2021-01-25
Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile written by Sadasivan Shankar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-25 with Technology & Engineering categories.
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Multiscale Molecular Methods In Applied Chemistry
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Author : Barbara Kirchner
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-25
Multiscale Molecular Methods In Applied Chemistry written by Barbara Kirchner and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-25 with Science categories.
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Machine Learning Based Modelling In Atomic Layer Deposition Processes
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Author : Oluwatobi Adeleke
language : en
Publisher: CRC Press
Release Date : 2023-12-15
Machine Learning Based Modelling In Atomic Layer Deposition Processes written by Oluwatobi Adeleke and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-15 with Technology & Engineering categories.
While thin film technology has benefited greatly from artificial intelligence (AI) and machine learning (ML) techniques, there is still much to be learned from a full-scale exploration of these technologies in atomic layer deposition (ALD). This book provides in-depth information regarding the application of ML-based modeling techniques in thin film technology as a standalone approach and integrated with the classical simulation and modeling methods. It is the first of its kind to present detailed information regarding approaches in ML-based modeling, optimization, and prediction of the behaviors and characteristics of ALD for improved process quality control and discovery of new materials. As such, this book fills significant knowledge gaps in the existing resources as it provides extensive information on ML and its applications in film thin technology. Offers an in-depth overview of the fundamentals of thin film technology, state-of-the-art computational simulation approaches in ALD, ML techniques, algorithms, applications, and challenges. Establishes the need for and significance of ML applications in ALD while introducing integration approaches for ML techniques with computation simulation approaches. Explores the application of key techniques in ML, such as predictive analysis, classification techniques, feature engineering, image processing capability, and microstructural analysis of deep learning algorithms and generative model benefits in ALD. Helps readers gain a holistic understanding of the exciting applications of ML-based solutions to ALD problems and apply them to real-world issues. Aimed at materials scientists and engineers, this book fills significant knowledge gaps in existing resources as it provides extensive information on ML and its applications in film thin technology. It also opens space for future intensive research and intriguing opportunities for ML-enhanced ALD processes, which scale from academic to industrial applications.
Materials Informatics And Catalysts Informatics
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Author : Keisuke Takahashi
language : en
Publisher: Springer Nature
Release Date : 2024-03-30
Materials Informatics And Catalysts Informatics written by Keisuke Takahashi and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-03-30 with Technology & Engineering categories.
This textbook is designed for students and researchers who are interested in materials and catalysts informatics with little to no prior experience in data science or programming languages. Starting with a comprehensive overview of the concept and historical context of materials and catalysts informatics, it serves as a guide for establishing a robust materials informatics environment. This essential resource is designed to teach vital skills and techniques required for conducting informatics-driven research, including the intersection of hardware, software, programming, machine learning within the field of data science and informatics. Readers will explore fundamental programming techniques, with a specific focus on Python, a versatile and widely-used language in the field. The textbook explores various machine learning techniques, equipping learners with the knowledge to harness the power of data science effectively. The textbook provides Python code examples, demonstrating materials informatics applications, and offers a deeper understanding through real-world case studies using materials and catalysts data. This practical exposure ensures readers are fully prepared to embark on their informatics-driven research endeavors upon completing the textbook. Instructors will also find immense value in this resource, as it consolidates the skills and information required for materials informatics into one comprehensive repository. This streamlines the course development process, significantly reducing the time spent on creating course material. Instructors can leverage this solid foundation to craft engaging and informative lecture content, making the teaching process more efficient and effective.
Catalyst Material Science
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Author : Kaia Stonebrook
language : en
Publisher: Publifye AS
Release Date : 2025-02-27
Catalyst Material Science written by Kaia Stonebrook and has been published by Publifye AS this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-27 with Science categories.
Catalyst Material Science explores how advanced materials can address environmental pollution through sustainable technologies. It delves into the crucial role of surface chemistry in catalyst design, particularly how noble metals like platinum and palladium interact with pollutants at a molecular level to drive contaminant conversion. Understanding these interactions is key to creating effective catalysts for environmental remediation, such as converting harmful volatile organic compounds (VOCs) into less damaging substances. The book uniquely combines fundamental scientific principles with practical applications, showcasing real-world solutions for environmental problems. It progresses from introducing basic concepts like catalyst characterization and reaction kinetics to examining specific noble metals and their uses. Finally, the book highlights innovative technologies for pollution control, offering a comprehensive view of catalyst material science and its potential impact.