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.

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.

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.

Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.
* Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems
* Provides thorough treatment of the simple systems basic to this subject
* Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry
* Treats MO theory from simple Huckel through ab intio methods in current use
* Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules
* Presents group theory in a context of MO applications
* Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions
develops MO theory of periodic systems, with applications to organic polymers.

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.

This textbook provides an accessible introduction to physics for undergraduate students in the life sciences, including those majoring in all branches of biology, biochemistry, and psychology and students working on pre-professional programs such as pre-medical, pre-dental, and physical therapy. The text is geared for the algebra-based physics course, often named College Physics in the United States. The order of topics studied are such that most of the problems in the text can be solved with the methods of Statics or Dynamics. That is, they require a free body diagram, the application of Newton’s Laws, and any necessary kinematics. Constructing the text with a standardized problem-solving methodology, simplifies this aspect of the course and allows students to focus on the application of physics to the study of biological systems. Along the way, students apply these techniques to find the tension in a tendon, the sedimentation rate of red blood cells in haemoglobin, the torques and forces on a bacterium employing a flagellum to propel itself through a viscous fluid, and the terminal velocity of a protein moving in a Gel Electrophoresis device. This is part one of a two-volume set; volume 2 introduces students to the conserved-quantities and applies these problem-solving techniques to topics in Thermodynamics, Electrical Circuits, Optics, and Atomic and Nuclear Physics always with continued focus on biological applications.

This book introduces recent progress in preparation and application of core-shell and yolk-shell structures for attractive design of catalyst materials. Core-shell nanostructures with active core particles covered directly with an inert shell can perform as highly active and selective catalysts with long lifetimes. Yolk-shell nanostructures consisting of catalytically active core particles encapsulated by hollow materials are an emerging class of nanomaterials. The enclosed void space is expected to be useful for encapsulation and compartmentation of guest molecules, and the outer shell acts as a physical barrier to protect the guest molecules from the surrounding environment. Furthermore, the tunability and functionality in the core and the shell regions can offer new catalytic properties, rendering them attractive platform materials for the design of heterogeneous catalysts. This book describes the recent development of such unique nanostructures to design effective catalysts which can lead to new chemical processes. It provides an excellent guide for design and application of core-shell and yolk-shell structured catalysts for a wide range of readers working on design of attractive catalysts, photocatalysts, and electrocatalysts for energy, environmental, and green chemical processes.

This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.

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.

Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 6 examines the literature published between June 2007 and May 2008

This elegant book provides a student-friendly introduction to the subject of physical chemistry. It is concise and more compact than standard textbooks on the subject and it emphasises the two important concepts underpinning physical chemistry: quantum mechanics and the second law of thermodynamics. The principles are challenging to students because they both focus on uncertainty and probability. The book explains these fundamental concepts clearly and shows how they offer the key to understanding the wide range of chemical phenomena including atomic and molecular spectra, the structure and properties of solids, liquids and gases, chemical equilibrium, and the rates of chemical reactions.

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.

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 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.

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.

Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational.
Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.
* Looking at atoms and molecules, and how molecular structures change with time.
* Providing practical examples and detailed theoretical calculations
* Of special interest to Industrial Chemistry and Biochemistry

Unimolecular reactions are in principle the simplest chemical reactions, because they only involve one molecule. The basic mechanism, in which the competition between the chemical reaction step and a collisional deactivation leads to a pressure-dependent coefficient, has been understood for a long time. However, this is a rapidly developing field, and many new and important discoveries have been made in the past decade.
This First Part Part of Two CCK Volumes dealing with Unimolecular Rections, deals with the Reaction Step. The first chapter is an introduction to the whole project, aiming to cover the material necessary to understand the content of the detailed chapters, as well as the history of the development of the area. Chapter 2 is a review of the modern view of the statistical theories, as embodied in the various forms of RRKM theory. Chapter 3 deals with the fully quantum mechanical view of reactive states as resonances.
. Presents considerable advances in the field made during the last decade.
. Treats both the statistical as well as the fully quantum mechanical view.

Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

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 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.

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.