Computational Approaches To Energy Materials

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Computational Approaches to Energy Materials

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Author : Richard Catlow
Publisher : John Wiley & Sons
ISBN 13 : 1118551443
Total Pages : 423 pages
Book Rating : 4.1/5 (185 download)

Book Synopsis Computational Approaches to Energy Materials by : Richard Catlow

Download or read book Computational Approaches to Energy Materials written by Richard Catlow and published by John Wiley & Sons. This book was released on 2013-04-03 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process. Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research. Topics covered include: • Introduction to computational methods and approaches • Modelling materials for energy generation applications: solar energy and nuclear energy • Modelling materials for storage applications: batteries and hydrogen • Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting • Nanostructures for energy applications This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Computational Approaches to Materials for Energy

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Author :
Publisher :
ISBN 13 : 9781605112404
Total Pages : pages
Book Rating : 4.1/5 (124 download)

Book Synopsis Computational Approaches to Materials for Energy by :

Download or read book Computational Approaches to Materials for Energy written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Approaches for Chemistry Under Extreme Conditions

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Author : Nir Goldman
Publisher : Springer
ISBN 13 : 3030056007
Total Pages : 293 pages
Book Rating : 4.0/5 (3 download)

Book Synopsis Computational Approaches for Chemistry Under Extreme Conditions by : Nir Goldman

Download or read book Computational Approaches for Chemistry Under Extreme Conditions written by Nir Goldman and published by Springer. This book was released on 2019-02-18 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents recently developed computational approaches for the study of reactive materials under extreme physical and thermodynamic conditions. It delves into cutting edge developments in simulation methods for reactive materials, including quantum calculations spanning nanometer length scales and picosecond timescales, to reactive force fields, coarse-grained approaches, and machine learning methods spanning microns and nanoseconds and beyond. These methods are discussed in the context of a broad range of fields, including prebiotic chemistry in impacting comets, studies of planetary interiors, high pressure synthesis of new compounds, and detonations of energetic materials. The book presents a pedagogical approach for these state-of-the-art approaches, compiled into a single source for the first time. Ultimately, the volume aims to make valuable research tools accessible to experimentalists and theoreticians alike for any number of scientific efforts, spanning many different types of compounds and reactive conditions.

Energetic Materials

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Author :
Publisher : Elsevier
ISBN 13 : 0080530907
Total Pages : 487 pages
Book Rating : 4.0/5 (85 download)

Book Synopsis Energetic Materials by :

Download or read book Energetic Materials written by and published by Elsevier. This book was released on 2003-11-25 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field

Computational Materials Discovery

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Author : Artem Oganov
Publisher : Royal Society of Chemistry
ISBN 13 : 1782629610
Total Pages : 456 pages
Book Rating : 4.7/5 (826 download)

Book Synopsis Computational Materials Discovery by : Artem Oganov

Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.

Green Energy Materials Handbook

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Author : Ming-Fa Lin
Publisher : CRC Press
ISBN 13 : 0429881169
Total Pages : 342 pages
Book Rating : 4.4/5 (298 download)

Book Synopsis Green Energy Materials Handbook by : Ming-Fa Lin

Download or read book Green Energy Materials Handbook written by Ming-Fa Lin and published by CRC Press. This book was released on 2019-06-18 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green Energy Materials Handbook gives a systematic review of the development of reliable, low-cost, and high-performance green energy materials, covering mainstream computational and experimental studies as well as comprehensive literature on green energy materials, computational methods, experimental fabrication and characterization techniques, and recent progress in the field. This work presents complete experimental measurements and computational results as well as potential applications. Among green technologies, electrochemical and energy storage technologies are considered as the most practicable, environmentally friendly, and workable to make full use of renewable energy sources. This text includes 11 chapters on the field, devoted to 4 important topical areas: computational material design, energy conversion, ion transport, and electrode materials. This handbook is aimed at engineers, researchers, and those who work in the fields of materials science, chemistry, and physics. The systematic studies proposed in this book can greatly promote the basic and applied sciences.

Predictive Theoretical and Computational Approaches for Additive Manufacturing

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Author : National Academies of Sciences, Engineering, and Medicine
Publisher : National Academies Press
ISBN 13 : 0309449758
Total Pages : 149 pages
Book Rating : 4.3/5 (94 download)

Book Synopsis Predictive Theoretical and Computational Approaches for Additive Manufacturing by : National Academies of Sciences, Engineering, and Medicine

Download or read book Predictive Theoretical and Computational Approaches for Additive Manufacturing written by National Academies of Sciences, Engineering, and Medicine and published by National Academies Press. This book was released on 2016-12-21 with total page 149 pages. Available in PDF, EPUB and Kindle. Book excerpt: Additive manufacturing (AM) methods have great potential for promoting transformative research in many fields across the vast spectrum of engineering and materials science. AM is one of the leading forms of advanced manufacturing which enables direct computer-aided design (CAD) to part production without part-specific tooling. In October 2015 the National Academies of Sciences, Engineering, and Medicine convened a workshop of experts from diverse communities to examine predictive theoretical and computational approaches for various AM technologies. While experimental workshops in AM have been held in the past, this workshop uniquely focused on theoretical and computational approaches and involved areas such as simulation-based engineering and science, integrated computational materials engineering, mechanics, materials science, manufacturing processes, and other specialized areas. This publication summarizes the presentations and discussions from the workshop.

Computational Materials Science

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Author : June Gunn Lee
Publisher : CRC Press
ISBN 13 : 1000005232
Total Pages : 376 pages
Book Rating : 4.0/5 ( download)

Book Synopsis Computational Materials Science by : June Gunn Lee

Download or read book Computational Materials Science written by June Gunn Lee and published by CRC Press. This book was released on 2016-11-25 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.

Green Energy Materials Handbook

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Author : Ming-Fa Lin
Publisher : CRC Press
ISBN 13 : 0429881177
Total Pages : 366 pages
Book Rating : 4.4/5 (298 download)

Book Synopsis Green Energy Materials Handbook by : Ming-Fa Lin

Download or read book Green Energy Materials Handbook written by Ming-Fa Lin and published by CRC Press. This book was released on 2019-06-26 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green Energy Materials Handbook gives a systematic review of the development of reliable, low-cost, and high-performance green energy materials, covering mainstream computational and experimental studies as well as comprehensive literature on green energy materials, computational methods, experimental fabrication and characterization techniques, and recent progress in the field. This work presents complete experimental measurements and computational results as well as potential applications. Among green technologies, electrochemical and energy storage technologies are considered as the most practicable, environmentally friendly, and workable to make full use of renewable energy sources. This text includes 11 chapters on the field, devoted to 4 important topical areas: computational material design, energy conversion, ion transport, and electrode materials. This handbook is aimed at engineers, researchers, and those who work in the fields of materials science, chemistry, and physics. The systematic studies proposed in this book can greatly promote the basic and applied sciences.

Computational Approaches in Physics

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Author : Maria Fyta
Publisher : Morgan & Claypool Publishers
ISBN 13 : 168174418X
Total Pages : 130 pages
Book Rating : 4.6/5 (817 download)

Book Synopsis Computational Approaches in Physics by : Maria Fyta

Download or read book Computational Approaches in Physics written by Maria Fyta and published by Morgan & Claypool Publishers. This book was released on 2016-11-01 with total page 130 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational efficiency. A bottom-up approach is used to present the various simulation methods used in Physics, starting from the lower level and the most accurate methods, up to particle-based ones. The book outlines the basic theory underlying each technique and its complexity, addresses the computational implications and issues in the implementation, as well as present representative examples. A link to the most common computational codes, commercial or open source is listed in each chapter. The strengths and deficiencies of the variety of techniques discussed in this book are presented in detail and visualization tools commonly used to make the simulation data more comprehensive are also discussed. In the end, specific techniques are used as bridges across different disciplines. To this end, examples of different systems tackled with the same methods are presented. The appendices include elements of physical theory which are prerequisites in understanding the simulation methods.

Computational Approaches to Materials Design: Theoretical and Practical Aspects

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Author : Datta, Shubhabrata
Publisher : IGI Global
ISBN 13 : 1522502912
Total Pages : 475 pages
Book Rating : 4.5/5 (225 download)

Book Synopsis Computational Approaches to Materials Design: Theoretical and Practical Aspects by : Datta, Shubhabrata

Download or read book Computational Approaches to Materials Design: Theoretical and Practical Aspects written by Datta, Shubhabrata and published by IGI Global. This book was released on 2016-06-16 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of new and superior materials is beneficial within industrial settings, as well as a topic of academic interest. By using computational modeling techniques, the probable application and performance of these materials can be easily evaluated. Computational Approaches to Materials Design: Theoretical and Practical Aspects brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Highlighting optimization tools and soft computing methods, this publication is a comprehensive collection for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in the field of materials engineering.

Rugged Free Energy Landscapes

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Author : Wolfhard Janke
Publisher : Springer Science & Business Media
ISBN 13 : 3540740252
Total Pages : 411 pages
Book Rating : 4.5/5 (47 download)

Book Synopsis Rugged Free Energy Landscapes by : Wolfhard Janke

Download or read book Rugged Free Energy Landscapes written by Wolfhard Janke and published by Springer Science & Business Media. This book was released on 2007-11-22 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: This collection of lectures and tutorial reviews focuses on the common computational approaches in use to unravel the static and dynamical behaviour of complex physical systems at the interface of physics, chemistry and biology. Prominent consideration is given to rugged free-energy landscapes. The authors aim to provide a common basis and technical language for the (computational) technology transfer between the fields and systems considered.

Computational Design of Engineering Materials

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Author : Yong Du
Publisher : Cambridge University Press
ISBN 13 : 1108665896
Total Pages : 499 pages
Book Rating : 4.1/5 (86 download)

Book Synopsis Computational Design of Engineering Materials by : Yong Du

Download or read book Computational Design of Engineering Materials written by Yong Du and published by Cambridge University Press. This book was released on 2023-02-28 with total page 499 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introducing state-of-the art computational methods, this book combines detailed explanations with real-world case studies to give a full grounding in the design of engineering materials. This book presents a wide spectrum of key computational methods, such as CALPHAD-method, first-principles calculations, phase-field simulation and finite element analysis, covering the atomic-meso-macro scale range. The reader will see these methods applied to case studies for steel, light alloys, superalloys, cemented carbides, hard coating and energy materials, demonstrating in detail how real-world materials are designed. Online ancillary material includes input files for computational design software, providing the reader with hands-on design experience. Step-by-step instructions will allow you to perform and repeat the simulations discussed in the book. Aimed at both graduate and undergraduate students as well as non-specialist researchers in materials science and engineering, including ceramics, metallurgy, and chemistry, this is an ideal introductory and reference book.

Computational Methods in Environmental Fluid Mechanics

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Author : Olaf Kolditz
Publisher : Springer Science & Business Media
ISBN 13 : 3662047616
Total Pages : 382 pages
Book Rating : 4.6/5 (62 download)

Book Synopsis Computational Methods in Environmental Fluid Mechanics by : Olaf Kolditz

Download or read book Computational Methods in Environmental Fluid Mechanics written by Olaf Kolditz and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fluids play an important role in environmental systems appearing as surface water in rivers, lakes, and coastal regions or in the subsurface as well as in the atmosphere. Mechanics of environmental fluids is concerned with fluid motion, associated mass and heat transport as well as deformation processes in subsurface systems. In this reference work the fundamental modelling approaches based on continuum mechanics for fluids in the environment are described, including porous media and turbulence. Numerical methods for solving the process governing equations as well as its object-oriented computer implementation are discussed and illustrated with examples. Finally, the application of computer models in civil and environmental engineering is demonstrated.

Zeolites and Zeolite-like Materials

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Author : Bert Sels
Publisher : Elsevier
ISBN 13 : 0444635149
Total Pages : 474 pages
Book Rating : 4.4/5 (446 download)

Book Synopsis Zeolites and Zeolite-like Materials by : Bert Sels

Download or read book Zeolites and Zeolite-like Materials written by Bert Sels and published by Elsevier. This book was released on 2016-07-29 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Zeolites and Zeolite-like Materials offers a comprehensive and up-to-date review of the important areas of zeolite synthesis, characterization, and applications. Its chapters are written in an educational, easy-to-understand format for a generation of young zeolite chemists, especially those who are just starting research on the topic and need a reference that not only reflects the current state of zeolite research, but also identifies gaps and opportunities. The book demonstrates various applications of zeolites in heterogeneous catalysis and biomass conversion and identifies the endless possibilities that exist for this class of materials, their structures, functions, and future applications. In addition, it demonstrates that zeolite-like materials should be regarded as a living body developing towards new modern applications, thereby responding to the needs of modern technology challenges, including biomass conversion, medicine, laser techniques, and nanomaterial design, etc. The book will be of interest not only to zeolite-focused researchers, but also to a broad scientific and non-scientific audience. Provides a comprehensive review of the literature pertaining to zeolites and zeolite-like materials since 2000 Covers the chemistry of novel zeolite-like materials such as Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), hierarchical zeolite materials, new mesoporous and composite zeolite-like micro/mesoporous materials Presents essential information of the new zeolite-like structures, with a balanced coverage of the most important areas of the zeolite research (synthesis, characterization, adsorption, catalysis, new applications of zeolites and zeolite-like materials) Contains chapters prepared by known specialists who are members of the International Zeolite Association

Energetic Materials

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Author : John R. Sabin
Publisher : Academic Press
ISBN 13 : 0128004509
Total Pages : 357 pages
Book Rating : 4.1/5 (28 download)

Book Synopsis Energetic Materials by : John R. Sabin

Download or read book Energetic Materials written by John R. Sabin and published by Academic Press. This book was released on 2014-02-10 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field

Computational Thermodynamics of Materials

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Author : Zi-Kui Liu
Publisher : Cambridge University Press
ISBN 13 : 0521198968
Total Pages : 261 pages
Book Rating : 4.5/5 (211 download)

Book Synopsis Computational Thermodynamics of Materials by : Zi-Kui Liu

Download or read book Computational Thermodynamics of Materials written by Zi-Kui Liu and published by Cambridge University Press. This book was released on 2016-06-30 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.