This book includes selected, peer-reviewed contributions from the 2018 International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2018, held in Busan, South Korea, 9-11 August 2018. Focusing on manufacturing techniques, physics, mechanics, and applications of modern materials with special properties, it covers a broad spectrum of nanomaterials and structures, ferroelectrics and ferromagnetics, and other advanced materials and composites. The authors discuss approaches and methods in nanotechnology; newly developed, environmentally friendly piezoelectric techniques; and physical and mechanical studies of the microstructural and other properties of materials. Further, the book presents a range of original theoretical, experimental and computational methods and their application in the solution of various technological, mechanical and physical problems. Moreover, it highlights modern devices demonstrating high accuracy, longevity and the ability to operate over wide temperature and pressure ranges or in aggressive media. The developed devices show improved characteristics due to the use of advanced materials and composites, opening new horizons in the investigation of a variety of physical and mechanical processes and phenomena.

This book presents the design and development of an Internet of Things (IoT) enabled, smart sensor to detect nitrate contamination in natural water. It considers three different sensors designed, fabricated and configured for nitrate detection: a Graphite/PDMS and Si-based MEMS sensors, and aFR4-based sensor. It also introduces a selective polymer material developed by means of the ion imprinting polymerization technique that was used as a coating on the Si-based MEMS sensor. Further, the book discusses the development of a smart sensing system that can be used to remotely monitor the nitrate concentration in any water. Fully explaining all the techniques used, the book is of interest to engineers, researchers and scientists working in the field of the water-quality measurement.

The book reviews photosynthetic water oxidation and proton-coupled electron transfer in photosystem, focusing on the molecular vibrations of amino acid residues and water molecules. Photosynthetic water oxidation performed by plants and cyanobacteria is essential for the sustenance of life on Earth, not only as an electron source for synthesizing sugars from CO2, but also as an O2 source in the atmosphere. Water oxidation takes place at the Mn4CaO5 cluster in photosystem II, where a series of electron transfer reactions coupled with proton transfer occur using light energy. The author addresses the unresolved mechanisms of photosynthetic water oxidation and relevant proton-coupled electron transfer reactions using a combined approach of experimental and computational methods such as Fourier transform infrared difference spectroscopy and quantum chemical calculations. The results show that protonation and hydrogen-bond structures of water molecules and amino acid residues in the protein play important roles in regulation of the electron and proton transfer reactions. These findings and the methodology make a significant contribution to our understanding the molecular mechanism of photosynthetic water oxidation.

This book introduces readers to experimental techniques of general utility that can be used to practically and reliably determine nucleation rates. It also covers the basics of gas hydrates, phase equilibria, nucleation theory, crystal growth, and interfacial gaseous states. Given its scope, the book will be of interest to graduate students and researchers in the field of hydrate nucleation. The formation of gas hydrates is a first-order phase transition that begins with nucleation. Understanding nucleation is of interest to many working in the chemical and petroleum industry, since nucleation, while beneficial in many chemical processes, is also a concern in terms of flow assurance for oil and natural gas pipelines. A primary difficulty in the investigation of gas hydrate nucleation has been researchers' inability to determine and compare the nucleation rates of gas hydrates across systems with different scales and levels of complexity, which in turn has limited their ability to study the nucleation process itself. This book introduces readers to experimental techniques that can be used to practically and reliably determine the nucleation rates of gas hydrate systems. It also covers the basics of gas hydrates, phase equilibria, nucleation theory, crystal growth, and interfacial gaseous states. Given its scope, the book will be of interest to graduate students and researchers in the field of hydrate nucleation.

This book aims at identifying novel advanced materials of extreme wetting properties (MEWP) for practical, industrial applications. The state-of-the art superhdyrophobic, superhdyrophilic, superoleophobic, superoleophilic, and superomniphobic materials, that are MEWP, with respect to their technological and emerging industrial applications are discussed in this book. MEWP offer new perspectives providing numerous potential applications. Hence, these advanced MEWP have the potential to lead to a new generation of products and devices with unique properties and functionalities. Despite the large scientific progress on MEWP there are still some obstacles which have to be solved to make these materials available for real life applications. Recent advances on the production strategies, including methods and materials, of MEWP has shown that the durability and sustainability obstacles can be addressed thus offering the possibility for industrial exploitation. MEWP with wettabilities ranging from superhydrophobicity to superhydrophilicity provide promising avenues for several and important applications, which sometimes are crucial for the humankind. This book also discusses a large variety of other potential applications of MEWP, thus providing new ideas to scientists and engineers for further exploitation of these novel materials. Moreover, the whole spectrum of the recent technological developments, current research progress, future outlook, and the modern trends in the applications of MEWP are discussed in a consistent approach.

This book provides a brief research source for optical fiber sensors for energy production and storage systems, discussing fundamental aspects as well as cutting-edge trends in sensing. This volume provides industry professionals, researchers and students with the most updated review on technologies and current trends, thus helping them identify technology gaps, develop new materials and novel designs that lead to commercially viable energy storage systems.

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 series provides a one-stop resource for following progress in this interdisciplinary area.
* Publishes articles, invited reviews and proceedings of major international conferences and workshops
* Written by leading international researchers in quantum and theoretical chemistry
* Highlights important interdisciplinary developments

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.
- Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory
- Many leaders from the field of theoretical chemistry have contributed to the TCC series
- Will no doubt become a standard text for scientists in this field.

This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures, vibrational properties, energy-transfer mechanisms, and experimentally measured sensitivities, it describes a model that leads to excellent correlation with experimental results in all cases. As such, the book paves the way for a new, fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid-state structures. Energetic materials (explosives, propellants, gas generators, and pyrotechnics) are defined as materials that release heat and/or gaseous products at a high rate upon stimulus by heat, impact, shock, sparks, etc. They have widespread military and civilian uses, including munitions, mining, quarrying, demolition, emergency signaling, automotive safety, and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture, transport, storage, and operation, which has important implications for their safe use.

The Phase Field Crystal (PFC) model incorporates microscopic structural details into a mesoscopic continuum theory. Methods for fast propagation of PFC interfaces are discussed in this book. They can handle a wide range of thermal gradients, supersaturations and supercoolings, including applications such as selective laser melting. The reader will find theoretical treatment in the first half, while the latter half discusses numerical models.

Catalysts are required for a variety of applications and researchers are increasingly challenged to find cost effective and environmentally benign catalysts to use. This volume looks at modern approaches to catalysis and reviews the extensive literature including direct methane conversion, nanocomposite catalysts for transformation of biofuels into syngas and hydrogen, and catalytic wet air oxidation technology for industrial wastewater treatment. Appealing broadly to researchers in academia and industry, it will be of great benefit to any researcher wanting a succinct reference on developments in this area now and looking to the future.

This book is about the drift, diffusion, and reaction of ions moving through gases under the influence of an external electric field, the gas temperature, and the number density. While this field was established late in the 19th century, experimental and theoretical studies of ion and electron swarms continue to be important in such varied fields as atomic and molecular physics, aeronomy and atmospheric chemistry, gaseous electronics, plasma processing, and laser physics. This book follows in the rigorous tradition of well-known older books on the subject, while at the same time providing a much-needed overview of modern developments with a focus on theory. Graduate students and researchers new to this field will find this book an indispensable guide, particularly those involved with ion mobility spectrometry and the use of ion transport coefficients to test and improve ab initio ion-neutral interaction potentials. Established researchers and academics will find in this book a modern companion to the classic references.

This book introduces readers to the fundamental physics and chemistry of the proton exchange membrane fuel cell (PEMFC), followed by discussions on recent advances in low platinum electrocatalysis and related catalyst development for PEMFC (the book's primary focus), methods of membrane electrode assembly (MEA) fabrication for low platinum catalysts, and durability issues in connection with MEA. While energy and environmental issues are becoming the two main subjects in global sustainable development, the proton exchange membrane fuel cell (PEMFC), a clean and efficient new energy technology, has attracted more and more attention in recent years The major hurdle for more extensive applications of the PEMFC, especially for the automotive sector, is the high platinum loading requirement. Readers will gain a comprehensive understanding of the fundamentals and methods of low platinum PEMFC. This book is intended for researchers, engineers and graduate students in the fields of new energy technology, the fuel cell vehicle industry and fuel cell design.

This book provides a comprehensive review of functional nanomaterials for electrochemical applications, presenting interesting examples of nanomaterials with different dimensions and their applications in electrochemical energy storage. It also discusses the synthesis of functional nanomaterials, including quantum dots; one-dimensional, two-dimensional and three-dimensional nanostructures; and advanced nanocomposites. Highlighting recent advances in current electrochemical energy storage hotpots: lithium batteries, lithium-ion batteries, sodium-ion batteries, other metal-ion batteries, halogen ion batteries, and metal-gas batteries, this book will appeal to readers in the various fields of chemistry, material science and engineering.

This book provides detailed information on the electrochemistry of technetium compounds. After a brief physico-chemical characterization of this element, it presents the comparative chemistry of technetium, manganese and rhenium. Particular attention is paid to the stability, disproportionation, comproportionation, hydrolysis and polymerization reactions of technetium ions and their influence on the observed redox systems. The electrochemical properties of both inorganic as well as organic technetium species in aqueous and non-aqueous solutions are also discussed. The respective chapters cover the whole spectrum of topics related to the application of technetium in nuclear medicine, electrochemistry of technetium in spent nuclear fuel (including corrosion properties of technetium alloys), and detecting trace amounts of technetium with the aid of electrochemical methods. Providing readers with information not easily obtained in any other single source, the book will appeal to researchers working in nuclear chemistry, nuclear medicine or the nuclear industry.

This monograph covers the most relevant applications of chemometrics in electrochemistry with special emphasis on electroanalytical chemistry. It reviews the use of chemometric methods for exploratory data analysis, experimental design and optimization, calibration, model identification, and experts systems. The book also provides a brief introduction to the fundamentals of the main chemometric methods and offers examples of data treatment for calibration and model identification. Due to the comprehensive coverage, this book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the area of electroanalysis and electrochemical sensors.

The extended and revised edition of this textbook provides essential information for a comprehensive upper-level graduate course on the crystalline growth of semiconductor heterostructures. Heteroepitaxy is the basis of today's advanced electronic and optoelectronic devices, and it is considered one of the most important fields in materials research and nanotechnology. The book discusses the structural and electronic properties of strained epitaxial layers, the thermodynamics and kinetics of layer growth, and it describes the major growth techniques: metalorganic vapor-phase epitaxy, molecular-beam epitaxy, and liquid-phase epitaxy. It also examines in detail cubic and hexagonal semiconductors, strain relaxation by misfit dislocations, strain and confinement effects on electronic states, surface structures, and processes during nucleation and growth. Requiring only minimal knowledge of solid-state physics, it provides natural sciences, materials science and electrical engineering students and their lecturers elementary introductions to the theory and practice of epitaxial growth, supported by references and over 300 detailed illustrations. In this second edition, many topics have been extended and treated in more detail, e.g. in situ growth monitoring, application of surfactants, properties of dislocations and defects in organic crystals, and special growth techniques like vapor-liquid-solid growth of nanowires and selective-area epitaxy.