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.

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.

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.

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 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.

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.