Computational Approaches to Energy Materials PDF Download
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Author: Richard Catlow
Publisher: John Wiley & Sons
ISBN: 1118551443
Category : Science
Languages : en
Pages : 423
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Book Description
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.
Author: Richard Catlow
Publisher: John Wiley & Sons
ISBN: 1118551443
Category : Science
Languages : en
Pages : 423
Get Book
Book Description
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.
Author:
Publisher:
ISBN: 9781605112404
Category :
Languages : en
Pages :
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Book Description
Author: Nir Goldman
Publisher: Springer
ISBN: 3030056007
Category : Science
Languages : en
Pages : 293
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Book Description
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.
Author: Shubhabrata Datta
Publisher: Engineering Science Reference
ISBN: 9781522502906
Category : Materials
Languages : en
Pages : 0
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Book Description
Brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Thois volume highlights optimization tools and soft computing methods, and is ideal for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in materials engineering.
Author:
Publisher: Elsevier
ISBN: 0080530907
Category : Business & Economics
Languages : en
Pages : 487
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Book Description
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
Author: Maria Fyta
Publisher: Morgan & Claypool Publishers
ISBN: 168174418X
Category : Computers
Languages : en
Pages : 130
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Book Description
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.
Author: J Paulo Davim
Publisher: Woodhead Publishing
ISBN: 0857094823
Category : Business & Economics
Languages : en
Pages : 242
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Book Description
Computational Methods and Production Engineering: Research and Development is an original book publishing refereed, high quality articles with a special emphasis on research and development in production engineering and production organization for modern industry. Innovation and the relationship between computational methods and production engineering are presented. Contents include: Finite Element method (FEM) modeling/simulation; Artificial neural networks (ANNs); Genetic algorithms; Evolutionary computation; Fuzzy logic; neuro-fuzzy systems; Particle swarm optimization (PSO); Tabu search and simulation annealing; and optimization techniques for complex systems. As computational methods currently have several applications, including modeling manufacturing processes, monitoring and control, parameters optimization and computer-aided process planning, this book is an ideal resource for practitioners. Presents cutting-edge computational methods for production engineering Explores the relationship between applied computational methods and production engineering Presents new innovations in the field Edited by a key researcher in the field
Author: Wolfhard Janke
Publisher: Springer Science & Business Media
ISBN: 3540740252
Category : Science
Languages : en
Pages : 411
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Book Description
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.
Author: National Academies of Sciences, Engineering, and Medicine
Publisher: National Academies Press
ISBN: 0309449758
Category : Technology & Engineering
Languages : en
Pages : 149
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Book Description
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.
Author: Ming-Fa Lin
Publisher: CRC Press
ISBN: 0429881169
Category : Science
Languages : en
Pages : 342
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Book Description
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.
