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Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments.
This book provides the reader with some thermochemistry notes. The intention is to provide a simple, easy to understand text which serves as a complimentary material to more complex books. It also provide students and those beginning in the field with several application examples used in different areas of materials processing. The book presents fully solved problems, some quite often found in major metallurgical operations.
Were you looking for the book with access to MasteringChemistry? This product is the book alone, and does NOT come with access to MasteringChemistry. Buy the book and access card package to save money on this resource. Engel and Reid's Physical Chemistry gives students a contemporary and accurate overview of physical chemistry while focusing on basic principles that unite the sub-disciplines of the field. The Third Edition continues to emphasize fundamental concepts and presents cutting-edge research developments that demonstrate the vibrancy of physical chemistry today.
Written by experts who have been part of this field since its beginnings in both research and academia, this textbook introduces readers to this evolving topic and the broad range of applications that are being explored. The book begins by examining what it is that defines ionic liquids and what sets them apart from other materials. Chapters describe the various types of ionic liquids and the different techniques used to synthesize them, as well as their properties and some of the methods used in their measurement. Further chapters delve into synthetic and electrochemical applications and their broad use as "Green" solvents. Final chapters examine important applications in a wide variety of contexts, including such devices as solar cells and batteries, electrochemistry, and biotechnology. The result is a must-have resource for any researcher beginning to work in this growing field, including senior undergraduates and postgraduates.
This third edition of the classic on the thermochemical aspects of the combustion of propellants and explosives is completely revised and updated and now includes a section on green propellants and offers an up-to-date view of the thermochemical aspects of combustion and corresponding applications. Clearly structured, the first half of the book presents an introduction to pyrodynamics, describing fundamental aspects of the combustion of energetic materials, while the second part highlights applications of energetic materials, such as propellants, explosives and pyrolants, with a focus on the phenomena occurring in rocket motors. Finally, an appendix gives a brief overview of the fundamentals of aerodynamics and heat transfer, which is a prerequisite for the study of pyrodynamics. A detailed reference for readers interested in rocketry or explosives technology.
This thesis discusses the use of asymmetric organic catalysis for the direct enantioselective synthesis of complex chiral molecules, and by addressing the many aspects of both vinylogy and atropisomerism, it appeals to researchers and scholars interested in both areas. Organocatalysis is a relatively modern and "hot" topic in the chemical community; it is constantly expanding and its use has been extended to interesting areas like vinylogous reactivity and atropisomerism. Vinylogous systems are very important for their synthetic applications but also pose a number of challenges, the most notable of which are their reduced reactivity and the reduced stereocontrol at these positions. On the other hand, atropisomeric systems are even more important because of the huge potential they have as drugs, ligands and catalysts. Chemists have only recently "recognized" the importance of these two areas and are focusing their efforts on studying them and the challenges they pose. This thesis offers an extensive introduction on the general aspects of chirality and organocatalysis and an equally extensive experimental section that allow nonexperts to understand the discussion section and reproduce the experiments.
This book studies the dynamics of fundamental collective excitations in quantum materials, focusing on the use of state-of-the-art ultrafast broadband optical spectroscopy. Collective behaviour in solids lies at the origin of several cooperative phenomena that can lead to profound transformations, instabilities and phase transitions. Revealing the dynamics of collective excitations is a topic of pivotal importance in contemporary condensed matter physics, as it provides information on the strength and spatial distribution of interactions and correlation. The experimental framework explored in this book relies on setting a material out-of-equilibrium by an ultrashort laser pulse and monitoring the photo-induced changes in its optical properties over a broad spectral region in the visible or deep-ultraviolet. Collective excitations (e.g. plasmons, excitons, phonons...) emerge either in the frequency domain as spectral features across the probed range, or in the time domain as coherent modes triggered by the pump pulse. Mapping the temporal evolution of these collective excitations provides access to the hierarchy of low-energy phenomena occurring in the solid during its path towards thermodynamic equilibrium. This methodology is used to investigate a number of strongly interacting and correlated materials with an increasing degree of internal complexity beyond conventional band theory.
Physical and biological systems driven out of equilibrium may spontaneously evolve to form spatial structures. In some systems molecular constituents may self-assemble to produce complex ordered structures. This book describes how such pattern formation processes occur and how they can be modeled. Experimental observations are used to introduce the diverse systems and phenomena leading to pattern formation. The physical origins of various spatial structures are discussed, and models for their formation are constructed. In contrast to many treatments, pattern-forming processes in nonequilibrium systems are treated in a coherent fashion. The book shows how near-equilibrium and far-from-equilibrium modeling concepts are often combined to describe physical systems. This inter-disciplinary book can form the basis of graduate courses in pattern formation and self-assembly. It is a useful reference for graduate students and researchers in a number of disciplines, including condensed matter science, nonequilibrium statistical mechanics, nonlinear dynamics, chemical biophysics, materials science, and engineering.
The mathematical formalism of quantum theory in terms of vectors and operators in infinite-dimensional complex vector spaces is very abstract. The definitions of many mathematical quantities used do not seem to have an intuitive meaning, which makes it difficult to appreciate the mathematical formalism and understand quantum mechanics. This book provides intuition and motivation to the mathematics of quantum theory, introducing the mathematics in its simplest and familiar form, for instance, with three-dimensional vectors and operators, which can be readily understood. Feeling confident about and comfortable with the mathematics used helps readers appreciate and understand the concepts and formalism of quantum mechanics. This book is divided into four parts. Part I is a brief review of the general properties of classical and quantum systems. A general discussion of probability theory is also included which aims to help in understanding the probability theories relevant to quantum mechanics. Part II is a detailed study of the mathematics for quantum mechanics. Part III presents quantum mechanics in a series of postulates. Six groups of postulates are presented to describe orthodox quantum systems. Each statement of a postulate is supplemented with a detailed discussion. To make them easier to understand, the postulates for discrete observables are presented before those for continuous observables. Part IV presents several illustrative applications, which include harmonic and isotropic oscillators, charged particle in external magnetic fields and the Aharonov-Bohm effect. For easy reference, definitions, theorems, examples, comments, properties and results are labelled with section numbers. Various symbols and notations are adopted to distinguish different quantities explicitly and to avoid misrepresentation. Self-contained both mathematically and physically, the book is accessible to a wide readership, including astrophysicists, mathematicians and philosophers of science who are interested in the foundations of quantum mechanics.
Undergraduate research is a uniquely American invention. The ability to enter a laboratory and to embrace the unknown world, where a discovery is just around the corner, is a transformative experience. Undergraduate research, when done right, creates an authentic research project which changes the individual who is doing the research. Early introduction to authentic research captures student interest and encourages them to continue with their studies. The difficulty of undergraduate research is scale. To be truly authentic, and thus transformative, emerging scholars in the lab need to be guided by experts who clearly care for their junior collaborators. This apprenticeship model is time consuming, absolutely essential, and difficult to scale. To provide more authentic research experiences to students, dedicated teachers have developed the idea of course-based undergraduate research experiences (CUREs). This book offers a comprehensive overview of how authentic, early research is a strategy for student success. Dr. Desmond Murray and his co-authors demonstrate the importance of early introduction to authentic research for all students, including those that are most likely to be left out during the normal sink-or-swim research university science curriculum.
This book is a concise introductory guide to understanding the field of modern batteries, which is fast becoming an important area for applications in renewable energy storage, transportation, and consumer devices. By using simplified classroom-tested methods developed while teaching the subject to engineering students, the author explains in simple language an otherwise complex subject in terms that enable readers to gain a rapid understanding of batteries and the scientific and engineering concepts and principles behind the technology. This powerful tutorial is a great resource for engineers from other disciplines, technicians, analysts, investors, and other busy professionals who need to quickly acquire a solid understanding of the fast emerging and disruptive battery landscape.
Dr. Catalano has for the last ten years been doing consulting for the Pharmaceutical Industry. During his consulting he discovered that small businesses such as, generic, startups, and virtual companies do not have the budget or the resources to apply the computer software utilized in project management and therefore do not apply project management principles in their business model. This reduces their effectiveness and increases their operating cost. Application of Project Management Principles to the Management of Pharmaceutical R&D Projects is presented as a paper-based system for completing all the critical activities needed apply the project management system. This will allow these small business to take advantage of the project management principles and gain all the advantages of the system. This book will be beneficial for beginners to understand the concepts of project management and for small pharmaceutical companies to apply the principles of project management to their business model.
This highly detailed reference represents an elaborate development
of the theory of processing oil and natural gas and its application
in the field -- indispensable for graduate engineering students and
professionals alike. The renowned expert author, a professor at
Moscow State University, has ample experience in both lecturing and
publishing, albeit in the Russian language. This book is thus the
first to provide a translation compiling his extensive knowledge,
much of which remained unpublished due to security restrictions in
the former Soviet Union.
With the development of a variety of exciting new areas of research involving computational chemistry, nano- and smart materials, and applications of the recently discovered graphene, there can be no doubt that physical chemistry is a vitally important field. It is also perceived as the most daunting branch of chemistry, being necessarily grounded in physics and mathematics and drawing as it does on quantum mechanics, thermodynamics, and statistical thermodynamics. With his typical clarity and hardly a formula in sight, Peter Atkins' Very Short Introduction explores the contributions physical chemistry has made to all branches of chemistry. Providing an insight into its central concepts Atkins reveals the cultural contributions physical chemistry has made to our understanding of the natural world. ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.
This multi-author edited volume reviews the recent developments in boron chemistry, with a particular emphasis on the contribution of computational chemistry. The contributors come from Europe, the USA and Asia. About 60% of the book concentrates on theoretical and computational themes whilst 40% is on topics of interest to experimental chemists. Specific themes covered include structure, topology, modelling and prediction, the role of boron clusters in synthetic chemistry and catalysis, as medical agents when acting as inhibitors of HIV protease and carbonic anhydrases.
This book focuses on photoswitches. The objective of the book is to introduce researchers and graduate course students who are interested in "photon-working switches" not only to the fundamentals but also to the latest research being carried out in this field. Light can reach a target substrate without any physical contact to deliver energy. The energy can induce changes in the structure of the molecules included in the substrate so that its properties and functions are made switchable by light irradiation. When a substrate is able to revert to its original state, this system can be regarded as a "photon-working switch". The terms "photon-working switches" or "photoswitches" are almost equivalent in meaning to "photochromism"; however, they focus on the "switching of functions" of chemical species rather than their "reversible transformation". Most of the authors of this volume are members of PHENICS, an international research group on organic molecular photoswitches composed of research institutions from France, Japan, Russia, China and Germany. Since its inception in 2008, PHENICS has promoted active research to develop the field. This book commemorates the group's eighth year of collaborative research.
This fundamental book presents the most comprehensive summary of the current state in chemistry of cage metal complexes. After their previous book "The Encapsulation Phenomenon" (www.springer.com/978-3-319-27737-0) the authors in this book focus on the encapsulation of metal ions by different types of three-dimensional mono- and polynucleating caging ligands. Within these cage metal complexes, (metal) ions can be isolated from external factors. The book provides both a classification of the cage compounds and summaries of synthetic approaches. On that basis the authors then describe the unique chemical and physical properties and the resulting reactivity of the cage compounds, as well as practical and potential applications as potent topological drugs and prodrugs, antifibrillogenic agents, radiodiagnostic and radiotherapeutic compounds, paramagnetic probes, single-molecule magnets, electrocatalysts for hydrogen production, (photo)electronic devices, and many more. Readers will find a well-structured and concise overview, with particular emphasis on a review of synthesis and reactivity of various cage metal complexes, summarizing over 400 literature references, clearly presented in over 300 color schemes and figures.
The Engineering Approach to Winter Sports presents the state-of-the-art research in the field of winter sports in a harmonized and comprehensive way for a diverse audience of engineers, equipment and facilities designers, and materials scientists. The book examines the physics and chemistry of snow and ice with particular focus on the interaction (friction) between sports equipment and snow/ice, how it is influenced by environmental factors, such as temperature and pressure, as well as by contaminants and how it can be modified through the use of ski waxes or the microtextures of blades or ski soles. The authors also cover, in turn, the different disciplines in winter sports: skiing (both alpine and cross country), skating and jumping, bob sledding and skeleton, hockey and curling, with attention given to both equipment design and on the simulation of gesture and track optimization.
Asymmetric C-H direct functionalization reactions are one of the most active and fascinating areas of research in organic chemistry due to their significance in the construction of molecular complexity without pre-activation, and the step economy and atom economy features in potential synthetic application. Distinguishing the reactivity among numerous C-H bonds in one single molecule represents one of the most challenging issues in organic synthesis and requires precise reaction design. As such, this field is now receiving increasing attention from researchers. This book provides the first comprehensive review of this field, summarizing the origin, mechanism, scope and applications of the asymmetric C-H bond functionalization reaction. It covers organocatalytic reactions and transition-metal-catalyzed reactions, as well as asymmetric C-H functionalization reactions not described in other books. Written by a leading expert in this field, the book is ideal for postgraduates and researchers working in organic synthesis, catalysis, and organometallic chemistry.
Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field. The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic methods for examining tautomerism, such as UV-VIs, time-resolved fluorescence spectroscopy, and NMR spectroscopy, plus the theoretical and practical background information. With its excellent overview of the methods, theories and examples, this is the perfect guide for any scientist dealing with tautomeric compounds in a wider context.
The book gives an introduction to energetic materials and lasers, properties of such materials and the current methods for initiating energetic materials. The following chapters and sections highlight the properties of lasers, and safety aspects of their application. It covers the properties of in-service energetic materials, and also materials with prospects of being used as insensitive ammunitions in future weapon or missiles systems or as detonators in civilian (mining) applications. Because of the diversity of the topics some sections will naturally separate into different levels of expertise and knowledge.
Publisher's Note: Products purchased from Third Party sellers are not guaranteed by the publisher for quality, authenticity, or access to any online entitlements included with the product. Dramatically Accelerate the Biomolecular Simulation Process Without Losing AccuracyReal-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introduction into the market. Based on the author's own innovative research, this rigorous, groundbreaking guide demonstrates how the simulation process can be accelerated yet still provide accurate, dependable results. Everything needed to perform accurate biomolecular simulations in real-time: Algorithms, novel cluster, and grid computing paradigms that enable accurate real-time simulation of biological systems Computational methods for calculating energies and forces Various techniques for sampling, calculating, and performing simulations INSIDE Real-Time Biomolecular Simulations: Introduction to the Dynamics of Biomolecular Systems Classical and Statistical Mechanics of Biomolecular Systems Multiple Time Scale Analysis Protein Dynamics DNA and RNA Dynamics Towards Whole Cell Dynamics
Still a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is the proliferation of computational chemistry programs that are available to calculate molecular properties. McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to including an entire chapter on the Hartree-Fock method and post-Hartree-Fock methods for the calculation of molecular properties. Most molecular calculations nowadays use Gaussian orbitals, and they are introduced here along with the common notation such as HF / STO-6G and HF / 6-31G** to describe the types of calculations involving Gaussian orbitals. The final sections discuss configuration interaction, coupled-cluster theory and density functional theory, at least semi-quantitatively, so that the reader can be aware of the computational methods that are being used currently. Terminology such as CISD, CCSD, and BLPY / 6-31G* is introduced and hands-on molecular calculations for all these methods using computational chemistry programs such as Gaussian and WebMo for a variety of molecules is presented. The book also uses problems to encourage the use of an invaluable National Institute of Science and Technology ( NIST ) website that lists experimental data and the results of various ab initio calculations for hundreds of molecules. Other changes include the discussion of molecular spectroscopy throughout the chapters on the harmonic oscillator and the rigid-rotator. The hydrogen atom, along with its electronic spectroscopy, is discussed in a separate chapter. And in the following chapter, which is devoted entirely to multielectron atoms, a website for Hartree-Fock atomic orbitals is introduced. After learning the structure of these atomic orbitals, they are used to calculate atomic properties for multielectron atoms. The new edition also includes a series of short interchapters called MathChapters placed throughout the book to help students focus on the physical principles being explained rather than struggling with the underlying mathematics. As with the first edition, the book assumes a prerequisite of one year of calculus with no required knowledge of differential equations. Each chapter includes a broad range of problems and exercises.
In her research, Inga Lilge focuses on a systematic study of poly(acrylamide) (PAAm) brushes prepared by surface-initiated atom transfer radical polymerization (SI-ATRP). In addition to the analysis of the time dependence of the polymer brush growth, the conformation of the polymer brushes is varied by grafting or cross-linking density. The results have practical implications for the study of cellular interactions on PAAm brushes since cell-substrate interactions are known to influence various cell characteristics, such as migration and adhesion.
This text introduces thermodynamic principles in a straightforward
manner. Suitable for advanced undergraduates and graduate students,
it emphasizes chemical applications and physical interpretations
and simplifies mathematical development. 1964 edition.
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