Unravels Complex Problems through Quantum Monte Carlo Methods Clusters hold the key to our understanding of intermolecular forces and how these affect the physical properties of bulk condensed matter. They can be found in a multitude of important applications, including novel fuel materials, atmospheric chemistry, semiconductors, nanotechnology, and computational biology. Focusing on the class of weakly bound substances known as van derWaals clusters or complexes, Stochastic Simulations of Clusters: Quantum Methods in Flat and Curved Spaces presents advanced quantum simulation techniques for condensed matter. The book develops finite temperature statistical simulation tools and real-time algorithms for the exact solution of the Schroedinger equation. It draws on potential energy models to gain insight into the behavior of minima and transition states. Using Monte Carlo methods as well as ground state variational and diffusion Monte Carlo (DMC) simulations, the author explains how to obtain temperature and quantum effects. He also shows how the path integral approach enables the study of quantum effects at finite temperatures. To overcome timescale problems, this book supplies efficient and accurate methods, such as diagonalization techniques, differential geometry, the path integral method in statistical mechanics, and the DMC approach. Gleaning valuable information from recent research in this area, it presents special techniques for accelerating the convergence of quantum Monte Carlo methods.

Surface thermodynamics forms the foundation of any meaningful study of capillarity and wetting phenomena. The second edition of Applied Surface Thermodynamics offers a comprehensive state-of-the-art treatment of this critical topic. It provides students and researchers with fundamental knowledge and practical guidelines in solving real-world problems related to the measurement and interpretation of interfacial properties. Containing 40 percent new material and reorganized content, this second edition begins by presenting a generalized Gibbs theory of capillarity, including discussions of highly curved interfaces. Concentrating on drop-shape techniques, the book discusses liquid-fluid interfacial tension and its measurement. Next, the authors focus on contact angles with chapters on experimental procedures, thermodynamic models, and the interpretation of contact angles in terms of solid surface tension. The book discusses theoretical approaches to determining solid surface tension as well as interfacial tensions of particles and their manifestations. It concludes by discussing drop size dependence of contact angles and line tension. What's New in the Second Edition: Recent progress in Axisymmetric Drop Shape Analysis (ADSA) Image processing methods for drop shape analysis Advanced applications and generalizations of ADSA Recent studies of contact angle hysteresis Contact angles on inert fluoropolymers Update on line tension and the drop size dependence of contact angles Exploring a range of different aspects of surface science and its applications, the book logically progresses so that knowledge of previous chapters enhances the understanding of subsequent material, yet each chapter is freestanding so that experienced researchers can quickly refer to topics of particular interest.

Thermostable Proteins: Structural Stability and Design provides a comprehensive, updated account of the physical basis of enhanced stability of thermophilic proteins and the design of tailor-made thermostable proteins, paving the way for their possible industrial applications. This book is devoted to understanding the survival mechanisms of "thermophilic life forms" at the molecular level with an emphasis on design strategies. The review chapters presented in Thermostable Proteins span a wide range of protein thermostability research. Basic structural, thermodynamic, and kinetic principles are explained and molecular strategies for the adaptation to high temperatures are delineated. In addition, this book covers: Computing and simulation methods in current and future thermostability research, especially in nonempirical situations How rigidity theory is used to improve the thermal adaptation of mesophiles Subtilisin-like serine proteases and their significant engineering applications The state of knowledge concerning structure-function relations and the origins of their structural stability Computational and experimental approaches for the design of proteins with increased thermal stability based on sequences or three-dimensional structures Understanding the molecular basis of how thermostable and hyperthermostable proteins gain and maintain their stability and biological function at high temperatures remains an important scientific challenge. A more detailed knowledge of protein stability not only deepens our understanding of protein structure but also helps in obtaining insights into processes that drive protein activities-folding, unfolding, and misfolding-essential to biological function.

Corrosion Control Through Organic Coatings, Second Edition provides readers with useful knowledge of the practical aspects of corrosion protection with organic coatings and links this to ongoing research and development. Thoroughly updated and reorganized to reflect the latest advances, this new edition expands its coverage with new chapters on coating degradation, protective properties, coatings for submerged service, powder coatings, and chemical pretreatment. Maintaining its authoritative treatment of the subject, the book reviews such topics as corrosion-protective pigments, waterborne coatings, weathering, aging, and degradation of paint, and environmental impact of commonly used techniques including dry- and wet-abrasive blasting and hydrojetting. It also discusses theory and practice of accelerated testing of coatings to assist readers in developing more accurate tests and determine corrosion protection performance.

The original Handbook of Surface and Interface Analysis: Methods for Problem-Solving was based on the authors' firm belief that characterization and analysis of surfaces should be conducted in the context of problem solving and not be based on the capabilities of any individual technique. Now, a decade later, trends in science and technology appear to have validated their assertions. Major instrumental assets are generally funded and maintained as central facilities to help potential users make informed decisions about their appropriate use in solving analytical problem(s). Building on the popular first edition, this long-awaited second edition was motivated by the increasingly common industry view that it is more cost-effective to contract out analytical services than to maintain in-house facilities. Guided by that trend, this book focuses on developing strategic thinking for those who decide which facilities to access and where to subcontract analytical work. It covers most of the major tactical issues that are relevant at the location in which data are being produced. New Information in this Second Edition Includes: Electron-optical imaging techniques and associated analytical methods Techniques based on synchrotron sources Convenient and versatile scanning probe group methods Scanning tunneling microscopy, biocompatible materials, and nano-structured materials Assessing benefits and limitations of different methodologies, this volume provides the essential physical basis and common modes of operation for groups of techniques. Exploring methods for characterization and analysis of particular types of materials and/or their relevant applications-the text synergizes traditional and novel ideas to help readers develop a versatile and rational approach to surface and interface analysis.

Integrating fundamental research with the technical applications of this rapidly evolving field, Structure and Functional Properties of Colloidal Systems clearly presents the connections between structure and functional aspects in colloid and interface science. It explores the physical fundamentals of colloid science, new developments of synthesis and conditioning, and many possible applications. Theory Divided into three parts, the book begins with a discussion of the theoretical side of colloid dynamics. It then transitions to dynamically arrested states and capillary forces in colloidal systems at fluid interfaces. Structure Covering the structural aspects of different colloidal systems, the second section examines electric double layers and effective interactions as well as the structure of extremely bimodal suspensions and filaments made up of microsized magnetic particles. The contributors analyze the role played by the attractive interaction, confinement, and external fields on the structure of colloidal systems. They also discuss structural aspects in food emulsions and the rheological properties of structured fluids. Functional MaterialsThe last part focuses on examples of functional colloids. These include polymer colloids, protein-functionalized colloidal particles, magnetic particles, metallic nanoparticles, micro- and nanogels, responsive microgels, colloidal photonic crystals, microfluidics, gel-glass dispersed liquid crystals (GDLCs) devices, and nanoemulsions. This volume provides a sound understanding of the link between the structure and functional properties in two- and three-dimensional colloidal systems. It describes techniques to functionalize colloids, characterization methods, the physical fundamentals of structure formation, diffusion dynamics, transport properties in equilibrium, the physical fundamentals of nonequilibrium systems, the measuring principles to exploit properties in applications, the differences in designing lab experiments and devices, and several application examples.

The magneto luminous chemical vapor deposition (MLCVD) method is the perfect example of the "front-end green process." It employs an entirely new process that expends the minimum amount of materials in gas phase, yields virtually no effluent, and therefore requires no environmental remediation. Unlike the "back-end green process," which calls for add-on processes to deal with effluent problems, the newer MLCVD approach is a completely different phenomenon that has never been adequately described, until now. Dispelling previous misconceptions and revealing new areas for investigation, Magneto Luminous Chemical Vapor Deposition describes the key process of dielectric breakdown of gas molecules under the influence of a magnetic field. It emphasizes behavioral distinctions between molecular gasses that cause plasma polymerization (such as methane and trimethylsilane) and mono-atomic gases (e.g., helium and argon) when dealing with the dielectric breakdown of the gas phase under low pressure. The author also reveals his minimum perturbation theory of biocompatibility. This is based on the realization that nanofilms prepared using MLCVD have unique, stable interfacial characteristics necessary to achieve a surface that can be tolerated in various biological environments. The author presents alternating views based on NASA's recent discovery that a magnetic field burst from the earth triggers the inception of the aurora borealis. Detailing similarities between this phenomenon and the inception of the magneto luminous gas phase described in this book, the author proposes that proof of the one occurrence could shed light on the other. Expanding on the author's previous works, this book introduces new discoveries, highlights the newfound errors of previous assumptions, and juxtaposes many cutting-edge alternative views and anomalies associated with the field.

Oxide semiconductors, including titanium dioxide (TiO2), are increasingly being considered as replacements for silicon in the development of the next generation of solar cells. Oxide Semiconductors for Solar Energy Conversion: Titanium Dioxide presents the basic properties of binary metal oxide semiconductors and the performance-related properties of TiO2 as they relate to solar energy. The book provides a general background on oxide semiconductors based on binary oxides and their solid solutions, including electronic and ionic conductors. It covers several aspects of solid-state electrochemistry of oxides, such as defect chemistry, and defect-related properties, such as electrical properties, diffusion, segregation, and reactivity. The author also takes a pioneering approach in considering bulk versus surface semiconducting properties, showing how they are different due to the effect of segregation. One of the first on semiconducting, photocatalytic, and photoelectrochemical properties of TiO2 and its solid solutions with donor- and acceptor-type ions, the book discusses defect chemistry of TiO2 in terms of defect equilibria and defect-related properties, including electrical properties, self and chemical diffusion, surface properties, segregation, and reactivity and photoreactivity with oxygen, water, and microbial agents. The text also illustrates the use of TiO2 as an emerging material for solar energy conversion systems, including the generation of hydrogen fuel by photoelectrochemical water splitting, the photocatalytic purification of water, and the generation of photovoltaic electricity. In addition, it presents defect disorder diagrams for the formation of TiO2-based semiconductors with controlled properties. Encompassing the areas of solid-state science, surface chemistry, and photocatalysis, this book reflects the increasing awareness of the importance of structural imperfections, such as point defects, in understanding the properties of metal oxides, specifically TiO2-based semiconductors.

For more than three decades the Electroanalytical Chemistry Series has delivered the most in-depth and critical research related to issues in electrochemistry. Volume 24 continues this gold-standard with practical reviews of recent applications as well as innovative contributions from internationally respected specialists who highlight the emergence of new technologies and trends in the field.

Often considered the workhorse of the cellular machinery, proteins are responsible for functions ranging from molecular motors to signaling. The broad recognition of their involvement in all cellular processes has led to focused efforts to predict their functions from sequences, and if available, from their structures. An overview of current research directions, Computational Protein-Protein Interactions examines topics in the prediction of protein-protein interactions, including interference with protein-protein interactions and their design. Explores Computational Approaches to Understanding Protein-Protein Interactions Outlining fundamental and applied aspects of the usefulness of computations when approaching protein-protein interactions, this book incorporates different views of the same biochemical problem from sequence to structure to energetics. It covers protein-protein interaction prediction and dynamics, design, drug design for inhibition, and uses for the prediction of function. The text provides general chapters that overview the topic and also includes advanced material. The chapters detail the complexity of protein interaction studies and discuss potential caveats. Addresses the Next Big Problem in Molecular Biology While it is important to predict protein associations, this is a daunting task. Edited by two experts in the field and containing contributions from those at the forefront of research, the book provides a basic outline of major directions in computational protein-protein interactions research at the heart of functional genomics and crucial for drug discovery. It addresses the next big problem in molecular biology: how to create links between all the pieces of the cell jigsaw puzzle.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems. It emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms, and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses current technological barriers, and examines future challenges and topics of exploration.

The application of quantum mechanics to many-particle systems has been an active area of research in recent years as researchers have looked for ways to tackle difficult problems in this area. The quantum trajectory method provides an efficient computational technique for solving both stationary and time-evolving states, encompassing a large area of quantum mechanics. Quantum Trajectories brings the expertise of an international panel of experts who focus on the epistemological significance of quantum mechanics through the quantum theory of motion. Emphasizing a classical interpretation of quantum mechanics as developed by de Broeglie and Bohm, this volume: Introduces the concept of the quantum theory of motion Explains the connection with conventional quantum mechanics Presents various numerical techniques generated from the Bohmian approach Describes the epistemological significance of quantum trajectories Provides an authoritative account of the foundations of quantum mechanics vis-a-vis that of the Bohmian mechanics The popularity of using the quantum trajectory as a computational tool has exploded over the last decade, finally bringing this methodology to the level of practical applications. Many of the experts in the field who have either developed the methodology or have improved upon it have contributed chapters to this volume, making it a state-of-the-art expression of the field as it exists today and providing insight into the future of this technology.

Colloids show great potential in a wide variety of applications, including drug delivery and medical imaging, and the design and fabrication of colloid systems has attracted considerable interest in the research community. Colloids in Biotechnology describes developments in the field of biotechnological applications in the past decade and bridges the gap between these research efforts and commercially viable options. Highlights the role of colloids in a plethora of biotechnical applications Striking a balance between theory and experiment, between principles and applications, and between molecular and physical approaches to the subject, the book assembles contributions from an international community of colloid scientists to provide a comprehensive reference on the role of colloids in biotechnology and biomedicine. The authors discuss new types of biosurfactants; mixtures of surfactants; and peptides, proteins, and polyelectrolytes. They also describe the formation and properties of magnetic colloids and review their applications in chemical biology and medicine. They highlight current progress in the design of self-assembled materials for biotechnology, and they also cover the formation of nanofibres and the use of sol-gel technology in biology. Contains contributions from a diverse team of researchers The chapter authors have been given the freedom to present the spectrum of the relevant science, from pure to applied, in their particular topic. The compilation of this vast experience makes this text a valuable reference for those working in research and development in a range of technologies as well as academic scientists in the colloid and surface science field.

Now available is the second edition of a book which has been described as ..".an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm." (Analytical Chemistry)

N.R. Draper reviewed the first edition in Publication of the International Statistical Institute ..".discussion is careful, sensible, amicable, and modern and can be recommended for the intended readership."

The scope of the first edition has been revised, enlarged and expanded. Approximately 30% of the text is new. The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.

The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.

'Ben-Naim convincingly argues that SMI not only gives a simpler and more broadly applicable definition of entropy, but also clears up much of the historical and modern confusion surrounding the second law. This book will interest any individual who wants to understand how SMI gives a clear definition of entroy.'CHOICE ConnectThis book discusses the proper definitions of entropy, the valid interpretation of entropy and some useful applications of the concept of entropy. Unlike many books which apply the concept of entropy to systems for which it is not even defined (such as living systems, black holes and the entire universe), these applications will help the reader to understand the meaning of entropy. It also emphasizes the limitations of the applicability of the concept of entropy and the Second Law of Thermodynamics. As with the previous books by the author, this book aims at a clear and mystery-free presentation of the central concept in thermodynamics - the entropy.In this book, the concepts of entropy and the Second Law are presented in a friendly, simple language. It is devoid of all kinds of fancy and pompous statements made by authors of popular science books who write on this subject.

'Ben-Naim convincingly argues that SMI not only gives a simpler and more broadly applicable definition of entropy, but also clears up much of the historical and modern confusion surrounding the second law. This book will interest any individual who wants to understand how SMI gives a clear definition of entroy.'CHOICE ConnectThis book discusses the proper definitions of entropy, the valid interpretation of entropy and some useful applications of the concept of entropy. Unlike many books which apply the concept of entropy to systems for which it is not even defined (such as living systems, black holes and the entire universe), these applications will help the reader to understand the meaning of entropy. It also emphasizes the limitations of the applicability of the concept of entropy and the Second Law of Thermodynamics. As with the previous books by the author, this book aims at a clear and mystery-free presentation of the central concept in thermodynamics - the entropy.In this book, the concepts of entropy and the Second Law are presented in a friendly, simple language. It is devoid of all kinds of fancy and pompous statements made by authors of popular science books who write on this subject.

Exploring current themes in modern computational and membrane protein biophysics, this book presents a comprehensive account of the fundamental principles underlying different methods and techniques used to describe the intriguing mechanisms by which membrane proteins function. The book discusses the experimental approaches employed to study these proteins, with chapters reviewing recent crucial structural advances that have allowed computational biophysicists to discern how these molecular machines work. The book then explores what computational methods are available to researchers and what these have taught us about three key families of membrane proteins: ion channels, transporters and receptors. The book is ideal for researchers in computational chemistry and computational biophysics.

Modern adhesive dentistry has numerous applications in cariology, as well as in aesthetic and pediatric dentistry, prosthodontics, implantology, and orthodontics-in essence, in comprehensive dental care. This unique book addresses various ramifications of adhesion and adhesives in the broad domain of dentistry. The topics covered include testing aspects of dental materials, dentin bonding, restorations, and adhesion promotion. This book reflects the cumulative wisdom of many world-renowned researchers and provides a useful reference to anyone involved in the various aspects of dentistry.

This book characterizes the kinematic and chemical structures of disk-forming regions around low-mass protostellar sources and their interplay based on Atacama Large Millimeter/submillimeter Array (ALMA) observations. It describes the chemical evolution of molecules formed in an interstellar gas using the ALMA observations of 5 Sun-like protostars at a spatial resolution of a few tens au scale, which unveils the physical mechanism of star and planetary formation. The book reviews the author's successful works, focusing on two key findings: (i) A drastic change in the chemical composition of the gas around the centrifugal barrier of the infalling-rotating envelopes, and (ii) the chemical composition in the disk-forming regions, which varies from source to source depending on the chemical characteristics of the parent molecular cloud. These findings are based on the fine characterization of physical structures based on careful kinematic analyses. An additional attraction is the inclusion of the skillful reviews of ALMA observatory and its observation and physical models to describe the observed gas structure.

Recent developments in nanoparticle and microparticle delivery systems are revolutionizing delivery systems in the food industry. These developments have the potential to solve many of the technical challenges involved in creating encapsulation, protection, and delivery of active ingredients, such as colors, flavors, preservatives, vitamins, minerals, and nutraceuticals. Nanoparticle- and Microparticle-based Delivery Systems: Encapsulation, Protection and Release of Active Compounds explores various types of colloidal delivery systems available for encapsulating active ingredients, highlighting their relative advantages and limitations and their use. Written by an international authority known for his clear and rigorous technical writing style, this book discusses the numerous kinds of active ingredients available and the issues associated with their encapsulation, protection, and delivery. The author takes a traditional colloid science approach and emphasizes the practical aspects of formulation of particulate- and emulsion-based delivery systems with food applications. He then covers the physicochemical and mechanical methods available for manufacturing colloidal particles, highlighting the importance of designing particles for specific applications. The book includes chapters devoted specifically to the three major types of colloidal delivery systems available for encapsulating active ingredients in the food industry: surfactant-based, emulsion-based, and biopolymer-based. It then reviews the analytical tools available for characterizing the properties of colloidal delivery systems, presents the mathematical models for describing their properties, and highlights the factors to consider when selecting an appropriate delivery system for a particular application backed up by specific case studies. Based on insight from the author's own experience, the book describes why delivery systems are needed, the important factors to consider when designing them, methods of characterizing them, and specific examples of the range of food-grade delivery systems available. It gives you the necessary knowledge, understanding, and appreciation of developments within the current research literature in this rapidly growing field and the confidence to perform reliable experimental investigations according to modern international standards.

This revised edition has been updated to meet the minimum requirements of the new Singapore GCE A level syllabus that would be implemented in the year 2016. Nevertheless, this book is also highly relevant to students who are studying chemistry for other examination boards. In addition, the authors have also included more Q&A to help students better understand and appreciate the chemical concepts that they are mastering.

The world faces significant challenges as population and consumption continue to grow while nonrenewable fossil fuels and other raw materials are depleted at ever-increasing rates. This volume takes a technical approach that addresses these issues using green design and analysis. It brings together innovative research, new concepts, and novel developments in the application of new tools for chemical and materials engineers. It is an immensely research-oriented, comprehensive, and practical work that focuses on the use of applied concepts to enhance productivity and sustainability in chemical engineering. It contains significant research that reports on new methodologies and important applications in the fields of chemical engineering as well as the latest coverage of chemical databases. Highlighting theoretical foundations, real-world cases, and future directions, the volume covers a diverse collection of the newest innovations in the field, including new research on atomic/nuclear physics, the barometric formula, amino acids in aqueous solutions, bioremediation and biotechnology, and more.

Digital Informatics and Isotopic Biology discusses self-organization and the emergence of order at the atomic scale with a particular emphasis on the digital information that can be carried by proper ordering of stable isotopes. This ushers in the concept of isotopic biology as a complimentary level to the "common" biology. The book discusses the area of isotopic randomness (isotopicity) and numerous implications of it for physics, biology, biomedicine, informatics, and other areas of science. It offers a unique and original view and may be the first milestone of this novel emerging area. The character of the book is highly interdisciplinary with numerous philosophical and historical discourses and comments.

Colloidal drug delivery systems present a range of therapeutic benefits in the treatment of a number of challenging conditions, allowing researchers to cross barriers that have previously prevented efficient treatment while offering improved and more targeted absorption. Summarizing recent research in the field, Colloids in Drug Delivery assembles the work of 65 of the world's leading colloid scientists who examine the full spectrum of this rapidly emerging science, from pure to applied, most of it drawn from their own experience and research. The book begins by examining the basics of surfactant and polymer surface activity and self-assembly, the various types of structures formed by such compounds, and their use in drug delivery and biotechnology. It examines the development of controlled and targeted delivery systems by utilizing the various properties of colloids before moving on to discuss various applications and fields of research. Topics discussed include: The use of hard, soft, and macromolecular colloidal drug delivery systems formed by surfactants, polymers, proteins, and lipids Recent advances in procolloidal systems, self-emulsifying drug delivery systems, and aerosol applications to pharmaceutical drug delivery Colloidal nanocarriers for imaging applications and the treatment of dental and periodontal diseases Classification and application of colloidal drug delivery systems in tumor targeting The use of colloids for improved nasal, ocular, vaginal, oral, buccal, gastrointestinal, and colon drug delivery Examining topics necessary to the critical evaluation of a drug candidate's potential for delivery, the book also describes the preparation, classification, interfacial activity, surface modifications and influence on particle characteristics, drug delivery, and drug targeting. Each chapter in this expansive volume explains why a particular system is used for the intended application, how it is made, and how it behaves. All those concerned with the research, development, and manufacture of drugs will find this a valuable reference, offering a wealth of research upon which they can build.

This volume presents recent progress and perspectives in multi-photon processes and spectroscopy of atoms, ions, and molecules. The subjects in the series cover the experimental and theoretical investigations in interdisciplinary research fields in natural science including chemistry, physics, bioscience and material science.