Computational Approaches to Energy Materials

Over the last fifty years, the ability to carry out analysis as a precursor to decision making in engineering design has increased dramatically. In particular, the advent of modern computing systems and the development of advanced numerical methods have made computational modelling a vital tool for producing optimized designs. This text explores how computer-aided analysis has revolutionized aerospace engineering, providing a comprehensive coverage of the latest technologies underpinning advanced computational design. Worked case studies and over 500 references to the primary research literature allow the reader to gain a full understanding of the technology, giving a valuable insight into the world’s most complex engineering systems. Key Features: Includes background information on the history of aerospace design and established optimization, geometrical and mathematical modelling techniques, setting recent engineering developments in a relevant context. Examines the latest methods such as evolutionary and response surface based optimization, adjoint and numerically differentiated sensitivity codes, uncertainty analysis, and concurrent systems integration schemes using grid-based computing. Methods are illustrated with real-world applications of structural statics, dynamics and fluid mechanics to satellite, aircraft and aero-engine design problems. Senior undergraduate and postgraduate engineering students taking courses in aerospace, vehicle and engine design will find this a valuable resource. It will also be useful for practising engineers and researchers working on computational approaches to design.

With its discussion of strategies for modeling complex materials using new numerical techniques, mainly those based on the finite element method, this monograph covers a range of topics including computational plasticity, multi-scale formulations, optimization and parameter identification, damage mechanics and nonlinear finite elements.

A breakthrough guide employing knowledge that unites cheminformatics and bioinformatics as innovation for the future Bridging the gap between cheminformatics and bioinformatics for the first time, Computational Approaches in Cheminformatics and Bioinformatics provides insight on how to blend these two sciences for progressive research benefits. It describes the development and evolution of these fields, how chemical information may be used for biological relations and vice versa, the implications of these new connections, and foreseeable developments in the future. Using algorithms and domains as workflow tools, this revolutionary text drives bioinformaticians to consider chemical structure, and similarly, encourages cheminformaticians to consider large biological systems such as protein targets and networks. Computational Approaches in Cheminformatics and Bioinformatics covers: Data sources available for modelling and prediction purposes Developments of conventional Quantitative Structure-Activity Relationships (QSAR) Computational tools for manipulating chemical and biological data Novel ways of probing the interactions between small molecules and proteins Also including insight from public (NIH), academic, and industrial sources (Novartis, Pfizer), this book offers expert knowledge to aid scientists through industry and academic study. The invaluable applications for drug discovery, cellular and molecular biology, enzymology, and metabolism make Computational Approaches in Cheminformatics and Bioinformatics the essential guidebook for evolving drug discovery research and alleviating the issue of chemical control and manipulation of various systems.

In an age of global industrialisation and population growth, the area of energy is one that is very much in the public consciousness. Fundamental scientific research is recognised as being crucial to delivering solutions to these issues, particularly to yield novel means of providing efficient, ideally recyclable, ways of converting, transporting and delivering energy. This volume considers a selection of the state-of-the-art materials that are being designed to meet some of the energy challenges we face today. Topics are carefully chosen that show how the skill of the synthetic chemist can be applied to allow the targeted preparation of inorganic materials with properties optimised for a specific application. Four chapters explore the key areas of: Polymer Electrolytes Advanced Inorganic Materials for Solid Oxide Fuel Cells Solar Energy Materials Hydrogen Adsorption on Metal Organic Framework Materials for Storage Applications Energy Materials provides both a summary of the current status of research, and an eye to how future research may develop materials properties further. Additional volumes in the Inorganic Materials Series: Molecular Materials Functional Oxides Porous Materials Low-Dimensional Solids

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for «non»-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

An essential resource for scientists designing new energy materials for the vast landscape of solar energy conversion as well as materials processing and characterization Based on the new and fundamental research on novel energy materials with tailor-made photonic properties, the role of materials engineering has been to provide much needed support in the development of photovoltaic devices. Advanced Energy Materials offers a unique, state-of-the-art look at the new world of novel energy materials science, shedding light on the subject’s vast multi-disciplinary approach The book focuses particularly on photovoltaics, efficient light sources, fuel cells, energy-saving technologies, energy storage technologies, nanostructured materials as well as innovating materials and techniques for future nanoscale electronics. Pathways to future development are also discussed. Critical, cutting-edge subjects are addressed, including: Non-imaging focusing heliostat; state-of-the-art of nanostructures Metal oxide semiconductors and their nanocomposites Superionic solids; polymer nanocomposites; solid electrolytes; advanced electronics Electronic and optical properties of lead sulfide High-electron mobility transistors and light-emitting diodes Anti-ferroelectric liquid crystals; PEEK membrane for fuel cells Advanced phosphors for energy-efficient lighting Molecular computation photovoltaics and photocatalysts Photovoltaic device technology and non-conventional energy applications Readership The book is written for a large and broad readership including researchers and university graduate students from diverse backgrounds such as chemistry, materials science, physics, and engineering working in the fields of nanotechnology, photovoltaic device technology, and non-conventional energy.

This book represents the most comprehensive and up-to-date collection of information on the topic of computational molecular biology. Bringing the most recent research into the forefront of discussion, Algorithms in Computational Molecular Biology studies the most important and useful algorithms currently being used in the field, and provides related problems. It also succeeds where other titles have failed, in offering a wide range of information from the introductory fundamentals right up to the latest, most advanced levels of study.

This issue contains 31 papers from The American Ceramic Society’s 38th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 26-31, 2014. This issue includes papers presented in the following Symposia and Focused Sessions: Symposium 2 – Advanced Ceramic Coatings for Structural, Environmental, and Functional Applications; Symposium 10 – Virtual Materials (Computational) Design and Ceramic Genome; Symposium 11 – Advanced Materials and Innovative Processing Ideas for the Industrial Root Technology; Symposium 12 – Materials for Extreme Environments: Ultrahigh Temperature Ceramics and Nanolaminated Ternary Carbides and Nitrides; Focused Session 1 – Geopolymers and Chemically Bonded Ceramics; Focused Session 2 – Advanced Ceramic Materials and Processing for Photonics and Energy; Focused Session 3 – Rare Earth Oxides for Energy, Optical and Biomedical Applications, Focused Session 4 – Ion-Transport Membranes; 3rd Global Pacific Rim Engineering Ceramics Summit; and the 3rd Annual Global Young Investigator Forum

Carbon solids have been utilized by man since prehistoric times, first as a source of heat and then for other purposes; these are used as key markers for different civilizations. The essential role played by the use of coal mines during the industrial revolution as a main source of energy is a crucial point, which was then expanded through the development of carbochemistry. This book begins by describing the use of solid carbons as traditional materials, for example in the steel industry and for ceramics, then moving on to their technological uses such as active carbons and carbon fibers, etc., before discussing nanocarbons, the jewel in the crown of contemporary technological science. The final chapter analyzes the current economic and social impact of carbon solids.

Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.