This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

Urbanization, industrialization, and unethical agricultural practices have considerably negative effects on the environment, flora, fauna, and the health and safety of humanity. Over the last decade, green chemistry research has focused on discovering and utilizing safer, more environmentally friendly processes to synthesize products like organic compounds, inorganic compounds, medicines, proteins, enzymes, and food supplements. These green processes exist in other interdisciplinary fields of science and technology, like chemistry, physics, biology, and biotechnology, Still the majority of processes in these fields use and generate toxic raw materials, resulting in techniques and byproducts which damage the environment. Green chemistry principles, alternatively, consider preventing waste generation altogether, the atom economy, using less toxic raw materials and solvents, and opting for reducing environmentally damaging byproducts through energy efficiency. Green chemistry is, therefore, the most important field relating to the sustainable development of resources without harmfully impacting the environment. This book provides in-depth research on the use of green chemistry principles for a number of applications.

This book introduces the new concept of "nanozyme", which refers to nanomaterials with intrinsic enzymatic activity, rather than nanomaterials with biological enzymes incorporated on the surface. The book presents the cutting-edge advances in nanozyme, with emphasis on state-of-the-art applications in many important fields, such as in the biomedical fields and for environmental protection. The nanozyme is a totally new type of artificial enzyme and exhibits huge advantages over natural enzymes, including greater stability, low cost, versatility, simplicity, and suitability for industry. It is of interest to university researchers, R&D engineers, as well as graduate students in nanoscience and technology, and biology wishing to learn the core principles, methods, and the corresponding applications of "nanozyme".

The revised edition gives a comprehensive mathematical and physical presentation of fluid flows in non-classical models of convection - relevant in nature as well as in industry. After the concise coverage of fluid dynamics and heat transfer theory it discusses recent research. This monograph provides the theoretical foundation on a topic relevant to metallurgy, ecology, meteorology, geo-and astrophysics, aerospace industry, chemistry, crystal physics, and many other fields.

This book provides details of the basic frameworks and characteristics of processes occurring in electronically excited states of small molecules, complexes, and clusters. It discusses the perturbations in electronically excited valence states of molecules induced by intramolecular interaction and intermolecular interactions, which occur in collisions and optically populated, weakly bound complexes. Further, it describes the kinetics and mechanisms of photoprocesses in simple molecules and recombination accompanied by radiation. The book also offers information on general kinetics for gas-phase processes and basic theoretical frameworks for elementary processes. It features many useful problems, making it a valuable resource for students and researchers in molecular spectroscopy/molecular physics and chemical physics/physical chemistry.

The book summarizes the results of the experimental studies of phase relations in the chemical systems relevant to Earth, carried out by the author in a time period of over 20 years between 1979 and 2001. It is based on 1000 piston-cylinder experiments at pressures up to 4 GPa, and close to 700 experiments carried out with a multi-anvil apparatus at pressures up to 24 GPA. This is the largest published collection of calculated phase diagrams for the chemical systems relevant to Earth. This is also the first time that the phase relations at the relatively low pressures of the lithospheric mantle, mainly applicable to the experimental thermobarometry of metamorphic rocks and mantle xenoliths, are seamlessly integrated with the phase relations of the sublithospheric upper mantle and the uppermost lower mantle, primarily applicable to inclusions in diamond and schocked meteorites. "Tibor Gasparik has devoted his career to determining the high-pressure, high-temperature phase relations of the geologically important Sodium-Calcium-Magnesium-Aluminium-Silicon (NCMAS) oxide system. This book is his opus magnum, summarizing more than 1700 experiments in over 120 figures. ... I have found Phase Diagrams for Geoscientists to be a useful first port-of-call for finding the P-T stability fields ... and I can recommend the book as a reference for geoscientists requiring an overview of the stable phase assemblages in the top 700 km of the Earth." (David Dobson, Geological Magazine, Vol. 142 (2), 2005)

The development of nuclear weapons during the Manhattan Project is one of the most significant scientific events of the twentieth century. This revised and updated 4th edition explores the challenges that faced the scientists and engineers of the Manhattan Project. It gives a clear introduction to fission weapons at the level of an upper-year undergraduate physics student by examining the details of nuclear reactions, their energy release, analytic and numerical models of the fission process, how critical masses can be estimated, how fissile materials are produced, and what factors complicate bomb design. An extensive list of references and a number of exercises for self-study are included. Revisions to this fourth edition include many upgrades and new sections. Improvements are made to, among other things, the analysis of the physics of the fission barrier, the time-dependent simulation of the explosion of a nuclear weapon, and the discussion of tamped bomb cores. New sections cover, for example, composite bomb cores, approximate methods for various of the calculations presented, and the physics of the polonium-beryllium "neutron initiators" used to trigger the bombs. The author delivers in this book an unparalleled, clear and comprehensive treatment of the physics behind the Manhattan project.

This book presents the theoretical and experimental investigations on antiferromagnetically coupled ferrimagnets and reveals new aspects of ferrimagnetic dynamics in terms of the role of angular momentum. The purpose of this book is to show readers that antiferromagnets/ferrimagnets are useful in spintronic devices in that (1) The non adiabatic spin transfer torque in antiferromagnets acts as a staggered magnetic field, which can drive the magnetic domain walls, and (2) The Gilbert damping parameter , the energy dissipation rate associated with the magnetic dynamics of ferrimagnets, is insensitive to temperature in contrast to the conventional understanding that the effective of ferrimagnets diverges at the angular momentum compensation temperature. This book provides readers with a scientific platform of ferrimagnetic dynamics, which serves as a useful basis for realizing the next generation of spintronic devices.

This book introduces readers to interfacial reactions in confinement on stimuli-responsive homopolymer and diblock copolymer films. It also includes investigations concerning the immobilization of (bio)molecules and the fabrication of biomolecular patterns by reactive microcontact printing on these reactive polymer films. In turn, the book takes advantage of the microphase separation of diblock copolymer films to study the fabrication of nanopatterns, which could contribute to the future development of a model system that allows us to area-selectively deposit and address (bio)molecules. Given its scope, the book broadens readers' perspective on the microfabrication of stimuli-responsive polymers.

High-resolution X-ray spectroscopy has become a powerful tool for astrophysics since the launch of Chandra and XMM-Newton, ten years ago. The grating spectrometers on both instruments still continue to provide excellent data, while imaging calorimeters are being prepared for future missions like Astro-H and IXO. The synergy with other wavelength bands like the UV has been boosted by the addition of COS to HST. X-ray spectroscopy offers unique diagnostics to study almost any object in the Universe. This book contains review papers on highlights and the state-of-the-art of X-ray spectroscopy for a broad range of objects and on the prospects for future studies.

To optimize separations, membranes are imprinted with various molecules. The theory and mechanism of the separation as well as strategies for imprinting are explained in this book. Different molecules and applications are summarized such as imprinting of proteins, ions and cyclodextrins as well as sensor based imprinted membranes and drug delivery in context of molecular imprinting.

In this book, the development of next-generation batteries is introduced. Included are reports of investigations to realize high energy density batteries: Li-air, Li-sulfur, and all solid-state and metal anode (Mg, Al, Zn) batteries. Sulfide and oxide solid electrolytes are also reviewed.A number of relevant aspects of all solid-state batteries with a carbon anode or Li-metal anode are discussed and described: The formation of the cathode; the interface between the cathode (anode) and electrolyte; the discharge and charge mechanisms of the Li-air battery; the electrolyte system for the Li-air battery; and cell construction. The Li-sulfur battery involves a critical problem, namely, the dissolution of intermediates of sulfur during the discharge process. Here, new electrolyte systems for the suppression of intermediate dissolution are discussed. Li-metal batteries with liquid electrolytes also present a significant problem: the dendrite formation of lithium. New separators and electrolytes are introduced to improve the safety and rechargeability of the Li-metal anode. Mg, Al, and Zn metal anodes have been also applied to rechargeable batteries, and in this book, new metal anode batteries are introduced as the generation-after-next batteries.This volume is a summary of ALCA-SPRING projects, which constitute the most extensive research for next-generation batteries in Japan. The work presented in this book is highly informative and useful not only for battery researchers but also for researchers in the fields of electric vehicles and energy storage.

In this book, the author focuses on exploring new organocatalytic transformations under operationally simple and environmentally friendly reaction conditions. Two new types of catalytic reactions promoted by N-heterocyclic carbenes (NHCs) are described. The oxa- and azacycle-forming reactions of sulfonylalkynols and sulfonylalkynamides are broadly considered to be a new type of activation mode in NHC chemistry, wherein the bond formation with internal O- and N-nucleophiles occurs at the -position of the propargyl sulfones with 1,2-sulfonyl migration. The resulting oxa- and azacycles are core structures in many biologically significant compounds and medicinally important agents. In addition, the book develops the chiral NHC-catalyzed kinetic resolution of -hydroxy carboxylic acid derivatives based on chiral recognition of the substrate-cocatalyst complex. In this carboxylate cocatalyst-assisted chiral acylation, the reaction rate acceleration and selectivity enhancement are interpreted in terms of the reversible complexation of the substrate and carboxylate cocatalyst, which is verified by control experiments and measured using analytical methods. The findings described here reveal a promising new aspect of not only NHC catalysis but also identifying novel catalysis systems.

Bioactive natural compounds have gained attention in recent years due to their potential health benefits, including reducing the risk of diabetes, cancer, and cardiovascular diseases. These benefits derive from bioactive compounds' anti-tumor, anti-inflammatory, anti-oxidative, anti-hypertensive and anti-hyperlipidemic activities, which serve in addition to their basic nutritional functions. Over the last decade, researchers have investigated the health impact of bioactive compounds in detail, and the development of food applications has attracted great interest. Consumer demand has surged for functional foods (nutraceuticals), superfoods, and tailor-made foods, generated by supplementing traditional food products with bioactive ingredients. Food Bioactives and Health offers comprehensive coverage of the properties and health effects of food bioactives in view of new trends in processing, food science and food technology. Starting with the metabolic characteristics of polyphenols, glucosinolates, and other food bioactives, the text then dives into their impact on human health and recent applications in the world of food technology. For food scientists, food technologists, and product developers looking to understand the role of food bioactives in health and develop applications in personalized nutrition, functional foods and nutraceuticals, Food Bioactives and Health serves as a one-stop reference.

This book deals with the electro-chemo-mechanical properties characteristic of and unique to solid electrode surfaces, covering interfacial electrochemistry and surface science. Electrochemical reactions such as electro-sorption, electro-deposition or film growth on a solid electrode induce changes in surface stress or film stress that lead to transformation of the surface phase or alteration of the surface film. The properties of solid electrode surfaces associated with the correlation between electrochemical and mechanical phenomena are named "electro-chemo-mechanical properties". The book first derives the surface thermodynamics of solid electrodes as fundamentals for understanding the electro-chemo-mechanical properties. It also explains the powerful techniques for investigating the electro-chemo-mechanical properties, and reviews the arguments for derivation of surface thermodynamics of solid electrodes. Further, based on current experimental findings and theories, it discusses the importance of the contribution of surface stress to the transformation of surface phases, such as surface reconstruction and underpotential deposition in addition to the stress evolution during film growth and film reduction. Moreover, the book describes the nano-mechanical properties of solid surfaces measured by nano-indentation in relation to the electro-chemo-mechanical properties. This book makes a significant contribution to the further development of numerous fields, including electrocatalysis, materials science and corrosion science.

This book presents an introduction to the concept and need of sustainable agriculture, the mechanisms of conventional and controlled release of pesticides, herbicides and plant hormones. It also contains the carriers which supply controlled release including polymers and nanoparticles. A full chapter is devoted to the theory and simulation aspects.

This book discusses fundamentally new biomedical imaging methods, such as holography, holographic and resonant interferometry, and speckle optics. It focuses on the development of holographic interference microscopy and its use in the study of phase objects such as nerve and muscle fibers subjected to the influence of laser radiation, magnetic fields, and hyperbaric conditions. The book shows how the myelin sheath and even the axon itself exhibit waveguide properties, enabling a fresh new look at the mechanisms of information transmission in the human body. The book presents theoretically and experimentally tested holographic and speckle-optical methods and devices used for investigating complex, diffusely scattering surfaces such as skin and muscle tissue. Additionally, it gives broad discussion of the authors' own original fundamental and applied research dedicated to helping physicians introduce new contact-less methods of diagnosis and treatment of diseases of the cardiovascular and neuromuscular systems into medical practice. The book is aimed at a broad spectrum of scientific specialists in the fields of speckle optics, holography, laser physics, morphology and cytochemistry, as well as medical professionals such as physiologists, neuropathologists, neurosurgeons, cardiologists and dentists.

Climate change is a major challenge facing modern society. The chemistry of air and its influence on the climate system forms the main focus of this book. Vol. 2 of Chemistry of the Climate System takes a problem-based approach to presenting global atmospheric processes, evaluating the effects of changing air compositions as well as possibilities for interference with these processes through the use of chemistry.