Nanostructured materials are revolutionizing various industries with their unique properties. Yet, researchers and practitioners need help accessing comprehensive and up-to-date literature on their synthesis, characterization, and applications. Existing books often focus narrowly on synthesis methods, overlooking critical aspects such as design, spectroscopic characterization techniques, and diverse applications in electronics, optoelectronics, biomedical devices, and more. This gap in the literature leaves academics, researchers, and industrial scientists needing a comprehensive resource to address their pressing questions and needs in the field. Design, Fabrication, and Significance of Advanced Nanostructured Materials bridges this gap by offering a holistic approach to understanding these materials. It provides in-depth coverage of the latest synthetic approaches, spectroscopic characterization techniques, and advanced applications in various fields. With ten chapters covering a wide range of topics, from the basics of nanostructured materials to advanced fabrication techniques, this book serves as a one-stop resource for anyone looking to delve into this exciting field. This book aims to empower researchers and industrialists with the knowledge to innovate and advance in their fields by providing clear explanations and solutions to critical questions surrounding nanostructured materials.

Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

This work gives a modern, up-to-date account of recent developments in computational multiscale mechanics. Both upscaling and concurrent computing methodologies will be addressed for a range of application areas in computational solid and fluid mechanics: Scale transitions in materials, turbulence in fluid-structure interaction problems, multiscale/multilevel optimization, multiscale poromechanics. A Dutch-German research group that consists of qualified and well-known researchers in the field has worked for six years on the topic of computational multiscale mechanics. This text provides a unique opportunity to consolidate and disseminate the knowledge gained in this project. The addition of chapters written by experts outside this working group provides a broad and multifaceted view of this rapidly evolving field.

Presenting cutting-edge research and development within multiscale modeling techniques and frameworks, Multiscale Analysis of Deformation and Failure of Materials systematically describes the background, principles and methods within this exciting new & interdisciplinary field. The author’s approach emphasizes the principles and methods of atomistic simulation and its transition to the nano and sub-micron scale of a continuum, which is technically important for nanotechnology and biotechnology. He also pays close attention to multiscale analysis across the micro/meso/macroscopy of a continuum, which has a broad scope of applications encompassing different disciplines and practices, and is an essential extension of mesomechanics. Of equal interest to engineers, scientists, academics and students, Multiscale Analysis of Deformation and Failure of Materials is a multidisciplinary text relevant to those working in the areas of materials science, solid and computational mechanics, bioengineering and biomaterials, and aerospace, automotive, civil, and environmental engineering. Provides a deep understanding of multiscale analysis and its implementation Shows in detail how multiscale models can be developed from practical problems and how to use the multiscale methods and software to carry out simulations Discusses two interlinked categories of multiscale analysis; analysis spanning from the atomistic to the micro-continuum scales, and analysis across the micro/meso/macro scale of continuum.

This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.

Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.

Numerical Methods and Advanced Simulation in Biomechanics and Biological Processes covers new and exciting modeling methods to help bioengineers tackle problems for which the Finite Element Method is not appropriate. The book covers a wide range of important subjects in the field of numerical methods applied to biomechanics, including bone biomechanics, tissue and cell mechanics, 3D printing, computer assisted surgery and fluid dynamics. Modeling strategies, technology and approaches are continuously evolving as the knowledge of biological processes increases. Both theory and applications are covered, making this an ideal book for researchers, students and R&D professionals. - Provides non-conventional analysis methods for modeling - Covers the Discrete Element Method (DEM), Particle Methods (PM), MessLess and MeshFree Methods (MLMF), Agent-Based Methods (ABM), Lattice-Boltzmann Methods (LBM) and Boundary Integral Methods (BIM) - Includes contributions from several world renowned experts in their fields - Compares pros and cons of each method to help you decide which method is most applicable to solving specific problems