Due to recent advancements in the development of numerical algorithms and computational hardware, computer simulations of biological membranes, often requiring use of substantial computational resources, are now reaching a mature stage. Since molecular processes in membranes occur on a multitude of spatial and time scales, molecular simulations of membranes can also serve as a testing ground for use of multi-scale simulation techniques. This book addresses some of the important issues related to understanding properties and behavior of model biological membranes and it Shows how simulations improve our understanding of biological membranes and makes connections with experimental results. Presents a careful discussion of the force fields used in the membrane simulations including detailed all-atom fields and coarse-grained fields. Presents a continuum description of membranes. Discusses a variety of issues such as influence of membrane surfaces on properties of water, interaction between membranes across water, nanoparticle permeation across the membrane, action of anesthetics and creation of inhomogeneous regions in membranes. Discusses important methodological issues when using simulations to examine phenomena such as pore creation and permeation across membranes. Discusses progress recently achieved in modeling bacterial membranes. It will be a valuable resource for graduate students, researchers and instructors in biochemistry, biophysics, pharmacology, physiology, and computational biology.

This book presents some fascinating phenomena associated with the remarkable features of high performance polymers and also provides an update on applications of modern polymers. It offers new research on structure-property relationships, synthesis, and purification, and potential applications of high performance polymers. The collection of topics in this book reflects the diversity of recent advances in modern polymers with a broad perspective that will be useful for scientists as well as for graduate students and engineers. The book helps to fill the gap between theory and practice. It explains the major concepts of new advances in high performance polymers and their applications in a friendly, easy-to-understand manner. The book opens with a presentation of classical models, moving on to increasingly more complex quantum mechanical and dynamical theories. Coverage and examples are drawn from modern polymers.

The aim of this book is to provide both a rigorous view and a more practical, understandable view of industrial chemistry and biochemical physics. This book is geared toward readers with both direct and lateral interest in the discipline. This volume is structured into different parts devoted to industrial chemistry and biochemical physics and their applications. Every section of the book has been expanded, where relevant, to take account of significant new discoveries and realizations of the importance of key concepts. Furthermore, emphases are placed on the underlying fundamentals and on acquisition of a broad and comprehensive grasp of the field as a whole. With contributions from experts from both the industry and academia, this book presents the latest developments in the identified areas. This book incorporates appropriate case studies, explanatory notes, and schematics for more clarity and better understanding. This new book: * Highlights some important areas of current interest in biochemical physics and chemical processes * Focuses on topics with more advanced methods * Emphasizes precise mathematical development and actual experimental details * Analyzes theories to formulate and prove the physicochemical principles * Provides an up-to-date and thorough exposition of the present state of the art of complex materials Topics include: * Photoelectrochemical properties of films of extra-coordinated tetrapyrrole compounds and their relationship with the quantum chemical parameters of the molecules * Bio-structural energy criteria of functional states in normal and pathological conditions * The ozone resistance of covulcanizates butadiene-nitrile rubbers with chlorinated ethylene-propylene-diene elastomers * Ways of regulation of release of medicinal substances from chitosan films * Environmental durability of powder polyester paint coatings * Ozone decomposition * Design and synthesis of its derivative with enhanced potential to scavenge hypochlorite radical scavenging capacity of n-(2-mercapto-2-methylpropionyl)-L-cysteine * Bacterial poly(3-hydroxybutyrate) as a biodegradable polymer for biomedicine * Designing, analysis, and industrial use of the dynamic spray scrubber * Magnetic properties of organic paramagnet * The effect of antioxidant drug mexidol on bioenergetic processes and nitric oxide formation in the animal tissues

The book gives an overview about all relevant electrochemical and spectroscopic methods used in corrosion research. Besides the correct use and interpretation, the methods are correlated with industrial test methods for organic coatings and conversion layers.

Chemoinformatics: Advanced Control and Computational Techniques provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in the industy are presented, along with current practices and current research. The book also provides practical experience of commercially available systems and includes small-scale chemoinformatics-related projects. The book offers scope for academics, researchers, and engineering professionals. Chapters range from new methods to novel applications of existing methods and help provide an understanding of the material and/or structural behavior of new and advanced systems. It includes innovative chapters on the growth of educational, scientific, and industrial research activities among chemical engineers. It provides the latest coverage of chemical databases and the development of new computational methods and efficient algorithms for chemical software and chemical engineering.

This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives. The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Huckel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions.

Familiar combinations of ingredients and processing make the structures that give food its properties. For example in ice cream, the emulsifiers and proteins stabilize partly crystalline milk fat as an emulsion, freezing (crystallization) of some of the water gives the product its hardness and polysaccharide stabilizers keep it smooth. Why different recipes work as they do is largely governed by the rules of physical chemistry. This textbook introduces the physical chemistry essential to understanding the behavior of foods. Starting with the simplest model of molecules attracting and repelling one another while being moved by the randomizing effect of heat, the laws of thermodynamics are used to derive important properties of foods such as flavor binding and water activity. Most foods contain multiple phases and the same molecular model is used to understand phase diagrams, phase separation and the properties of surfaces. The remaining chapters focus on the formation and properties of specific structures in foods - crystals, polymers, dispersions and gels. Only a basic understanding of food science is needed, and no mathematics or chemistry beyond the introductory college courses is required. At all stages, examples from the primary literature are used to illustrate the text and to highlight the practical applications of physical chemistry in food science.

"Ionic liquids will never find application in industry", "I don't understand this fad for ionic liquids" and "there is no widespread interest in these systems" are just three of quotes from the reports of referees for research proposals that I have received over the years. I wonder what these people think today. There are currently at least nine large-scale industrial uses of ionic liquids, including, we now rec- nise, the production of ?-Caprolactam (a monomer for the production of nylon-6) [1]. There has been a steady increase in the interest in ionic liquids for well over a decade and last year the number of papers and patents including ionic liquids was counted in the thousands. This remarkable achievement has been built on the hard work and enthusiasm, first of a small band of devotees, but now of huge numbers of scientists all over the world who do not see themselves as specialists in ionic liquids. The ionic liquids field continues to develop at an incredible rate. No sooner do I think that I am on top of the literature than it turns out that a whole new area of work has emerged without me noticing. Things that were once supposedly impos- 1 sible in ionic liquids, such as measuring the H NMR of solutes, are now widely applicable (see Chapter 8). Hence, collected volumes such as this are very w- come.

This book offers a new physical chemistry perspective on the control of lipid oxidation reactions by antioxidants, and it further explores the application of several oxidation inhibition strategies on food and biological systems. Divided in 3 parts, the book reviews the latest methods to control lipid oxidation, it examines lipid oxidation and inhibition in different food systems, and it finishes with an overview of the biological, health and nutritional effects of lipid oxidation. Chapters from expert contributors cover topics such as the use of magnetic methods to monitor lipid and protein oxidation, the kinetics and mechanisms of lipid oxidation and antioxidant inhibition reactions, interfacial chemistry, oxidative stress and its impact in human health, nutritional, sensory and physiological aspects of lipid oxidation, and new applications of plant and marine antioxidants. While focused on lipid peroxidation in food and biological systems, the chemistry elucidated in this book is applicable also to toxicology, medicine, plant physiology and pathology, and cosmetic industry. The book will therefore appeal to researchers in the lipid oxidation field covering food, biological and medical areas.

This book covers all important nomenclature, theories of bonding and stereochemistry of coordination complexes. The authors have made an effort to inscribe the ideas knowledge, clearly and in an interesting way to benefit the readers. The complexities of Molecular Orbital theory have been explained in a very simple and easy manner. It also deals with transition and inner transition metals. Conceptually, all transition and inner transition elements form complexes which have definite geometry and show interesting properties. General and specific methods of preparation, physical and chemical properties of each element has been discussed at length. Group wise study of elements in d-block series have been explained. Important compounds, complexes and organometallic compounds of metals in different oxidation states have been given explicitly. Note: T&F does not sell or distribute the Hardback in India, Pakistan, Nepal, Bhutan, Bangladesh and Sri Lanka.

Surface Structure Modification and Hardening of Al-SI Alloys explores the hardening of material surfaces using concentrated energy flows resulting in the nanostructuring of surface layers. The authors demonstrate how these methods achieve a reduction in plastic deformation of the surface and a more uniform distribution of elastic stresses near the surface during operational use, significantly reducing part failure. It presents results from research and scientific and technological enterprises involved with the modification of light alloy surfaces for use in the automobile and aerospace industries. Additional key features include: Addresses theoretical and experimental research computer simulations of structural phase transformations at the nanolevel to create new materials Details and compares electroexplosion alloying, electron beam processing and electron-plasma alloying of an Al-Si Alloy Explains multiphase plasma jet treatment to obtain high-quality coatings with good and high functional properties This reference is a valuable resource for specialists in the field of physical material science, condensed state physics, metal science and thermal treatment and will be of interest to undergraduate and post-graduate students in these fields.

Fabrication of Graphene from Camphor: Emerging Energy Applications provides a short review of recent discoveries in the field of graphene. Its specific focus is on the synthesis of graphene sheets by naturally available sources of carbon as solid precursors. It delves into three major issues in the field: * The low-cost fabrication process for the development of large-scale graphene using natural camphor as a solid source of carbon. * The fabrication of graphene-silicon and graphene-silicon nanowire arrays (SiNWAs) Schottky junction near-infrared photodetectors (NIRPDs). * The applications of graphene thin film for lithium-ion batteries.

This volume, Engineering Technology and Industrial Chemistry with Applications, brings together innovative research, new concepts, and novel developments in the application of new tools for chemical and materials engineers. It provides a collection of innovative chapters on new scientific and industrial research from chemists and chemical engineers at several prestigious institutions. It looks at recent significant research and reports on new methodologies and important applications in the fields of chemical engineering as well as provides coverage of chemical databases, bringing together theory and practical applications. Highlighting theoretical foundations, real-world cases, and future directions, this authoritative reference source will be a valuable addition for researchers, practitioners, professionals, and students of chemistry material and chemical engineering.

The main objective of the book is to highlight the modeling of magnetic particles with different shapes and magnetic properties, to provide graduate students and young researchers information on the theoretical aspects and actual techniques for the treatment of magnetic particles in particle-based simulations. In simulation, we focus on the Monte Carlo, molecular dynamics, Brownian dynamics, lattice Boltzmann and stochastic rotation dynamics (multi-particle collision dynamics) methods. The latter two simulation methods can simulate both the particle motion and the ambient flow field simultaneously. In general, specialized knowledge can only be obtained in an effective manner under the supervision of an expert. The present book is written to play such a role for readers who wish to develop the skill of modeling magnetic particles and develop a computer simulation program using their own ability. This book is therefore a self-learning book for graduate students and young researchers. Armed with this knowledge, readers are expected to be able to sufficiently enhance their skill for tackling any challenging problems they may encounter in future.

One of the major areas of emphasis in the field of in chemical science and engineering technology in recent years has been interdisciplinary research, a trend that promises new insights and innovations rooted in cross-disciplinary collaboration. This volume is designed for stepping beyond traditional disciplinary boundaries and applying knowledge and insights from multiple fields. This book, Chemical Science and Engineering Technology: Perspectives on Interdisciplinary Research, provides a selection of chapters on interdisciplinary research in chemical science and engineering technology, taking a conceptual, and practical approach. The book includes case studies and supporting technologies and also explains the conceptual thinking behind current uses and potential uses not yet implemented. International experts with countless years of experience lend this volume credibility.

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles-such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles-are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.

A comprehensive compendium of published property estimation techniques for organic compounds.
For scientists and engineers seeking to estimate properties of compounds, this time-saving Handbook brings together in one compact volume a vast array of property estimation methods from more than 2,700 published sources for calculating these and many other properties of organic compounds:
* Density and molar volume
* Boiling point
* Refractive index and molar refraction
* Melting point
* Surface tension and parachor
* Water solubility
* Viscosity
*
* Air/water partition coefficient
* Vapor pressure
* Octanol/water partition coefficient
* Enthalpy of vaporization
* Soil/water partition coefficient.
The property estimation techniques detailed in the Handbook have been chosen for their broad applicability and practical value. The discussion of each estimating technique includes a clear exposition of the technique, including classes of compounds for which it is applicable and critical consideration of its strengths and weaknesses, as well as many worked-out examples demonstrating the technique.
The Handbook can be used on its own or in tandem with the Toolkit for Estimating Physicochemical Properties of Organic Compounds, an easy-to-use, Windows(r)-based program that puts rapid estimation routines and flexible search capabilities at the user's fingertips. The Toolkit CD features routines for estimating key properties of organic compounds and a database of property and other data for more than 24,000 organic compounds.
Also available: Toolkit for Estimating Physicochemical Properties of Organic Compounds ISBN 0-471-19492-1(CD-ROM)
* Toolkit for Estimating Physicochemical Properties of Organic Compounds ISBN 0-471-17263-4 (book/CD-ROM set)

This book presents the theory of soft matter to students at the advanced undergraduate or beginning graduate level. It provides a basic introduction to theoretical physics as applied to soft matter, explaining the concepts of symmetry, broken symmetry, and order parameters; phases and phase transitions; mean-field theory; and the mathematics of variational calculus and tensors. It is written in an informal, conversational style, which is accessible to students from a diverse range of backgrounds. The book begins with a simple "toy model" to demonstrate the physical significance of free energy. It then introduces two standard theories of phase transitions-the Ising model for ferromagnetism and van der Waals theory of gases and liquids-and uses them to illustrate principles of statistical mechanics. From those examples, it moves on to discuss order, disorder, and broken symmetry in many states of matter, and to explain the theoretical methods that are used to model the phenomena. It concludes with a chapter on liquid crystals, which brings together all of these physical and mathematical concepts. The book is accompanied online by a set of "interactive figures"-some allow readers to change parameters and see what happens to a graph, some allow readers to rotate a plot or other graphics in 3D, and some do both. These interactive figures help students to develop their intuition for the physical meaning of equations. This book will prepare advanced undergraduate or early graduate students to go into more advanced theoretical studies. It will also equip students going into experimental soft matter science to be fully conversant with the theoretical aspects and have effective collaborations with theorists.

Modern Electrosynthetic Methods in Organic Chemistry introduces readers to new ways of making materials and compounds using low waste processes, employing energy from electricity rather than chemical reagents. It explores electro-organic synthesis, which offers clean synthesis tools as well as unusual reaction intermediates and reaction types. Despite applications previously remaining niche, due to the advent of microfluidic reactors this book is a must-read for industry professionals and academics alike. It targets specific areas of recent progress and development in the field that show high novelty and potential, at the same time inviting a wider range of applications in green and clean technology. Key Features: Offers clean synthesis tools Targets areas of recent progress and development Addresses the most recent advances in the field

Advances in Kinetics and Mechanism of Chemical Reactions describes the chemical physics and/or chemistry of ten novel material or chemical systems. These ten novel material or chemical systems are examined in the context of various issues, including structure and bonding, reactivity, transport properties, polymer properties, or biological characteristics. This eclectic survey encompasses a special focus on the associated kinetics, reaction mechanism, or other chemical physics properties of these ten chosen material or chemical systems. The most contemporary chemical physics methods and principles are applied to the characterization of the these ten properties. The coverage is broad, ranging from the study of biopolymers to the analysis of antioxidant and medicinal chemical activity, on the one hand, to the determination of the chemical kinetics of not chemical systems and the characterization of elastic properties of novel nanometer scale material systems on the other. The chemical physics methods used to characterize these ten novel systems are state-of-the-art, and the results should be intriguing to those in the chemistry, physics, and nanoscience fields, include scientists engaged in chemical physics research and the polymer chemistry.

This book shows the availability and potential of the coupled acoustic-gravitational (CAG) field for trace-level biosensing. The proposed detection scheme also allows the evaluation of the kinetics and thermodynamics of the reaction occurring on a single microparticle (MP). This method has wide applicability in important fields, involving not only chemistry but also life, environmental, and medical sciences. The author proposes novel trace-level biosensing based on measurements of the levitation coordinate shift of an MP in the CAG field. The levitation coordinate of the MP in the CAG field is determined by its density and compressibility. The levitation coordinate shift is induced by the binding of gold nanoparticles (AuNPs) to the MP through interparticle reactions. Therefore, the quantity of molecules involved in the reaction can be determined from the levitation coordinate shift. The author demonstrates the zmol level detection for biotin, DNA/RNA, and organic molecules. In addition, the kinetics and thermodynamics are evaluated for various reactions occurring between the MP and AuNP, such as the avidin-biotin reaction, direct hybridization, sandwich hybridization, and aptamer-target complexation. This book provides a new concept based on the CAG field, in which the extent of a reaction is converted into the levitation coordinate shift, that is, "length." The proposed method has many advantages over other methods, e.g., high biocompatibility, high applicability, and short analysis time. In addition, because the apparatus used in this study is inexpensive and easy to miniaturize, this method is useful in important practical fields, such as forensic and environmental science and diagnosis. Thus, this book inspires many researchers to apply the present method to their own fields of interest.

This book focuses on the study of how the properties of nanodiscs, such as lipid composition and size, influence the function of the embedding integral membrane protein, bacteriorhodopsin. The author performed systematic studies to show that the lipid composition and the charge of the hydrophobic head and the structure of hydrophilic tails affect the photocycle pathway of bacteriorhodopsin, which is closely associated with its proton-pumping activity. Furthermore, the author demonstrated a highly efficient method for extracting membrane proteins directly from the biological membrane, preserving protein conformation, function and essential native lipids. This book demonstrates optimization and sample preparation, and presents practical methods of preparing membrane protein-embedded nanodisc samples for biophysical studies, which benefit structural and functional studies in the field of membrane protein characterization, both.

EPR Spectroscopy in Catalysis, by Sabine Van Doorslaer und Damien M. Murphy Radicals in Flavoproteins, by Erik Schleicher und Stefan Weber EPR Spectroscopy in Polymer Science, by Dariush Hinderberger EPR in Protein Science, by Intrinsically Disordered Proteins, by Malte Drescher Site-Directed Spin Labeling of Membrane Proteins, by Enrica Bordignon Structure and Dynamics of Nucleic Acids, by Ivan Krsti, Burkhard Endeward, Dominik Margraf, Andriy Marko und Thomas F Prisner New Directions in Electron Paramagnetic Resonance Spectroscopy on Molecular Nanomagnets, by J. van Slageren"

This book is a pedagogical presentation of the application of spectral and pseudospectral methods to kinetic theory and quantum mechanics. There are additional applications to astrophysics, engineering, biology and many other fields. The main objective of this book is to provide the basic concepts to enable the use of spectral and pseudospectral methods to solve problems in diverse fields of interest and to a wide audience. While spectral methods are generally based on Fourier Series or Chebychev polynomials, non-classical polynomials and associated quadratures are used for many of the applications presented in the book. Fourier series methods are summarized with a discussion of the resolution of the Gibbs phenomenon. Classical and non-classical quadratures are used for the evaluation of integrals in reaction dynamics including nuclear fusion, radial integrals in density functional theory, in elastic scattering theory and other applications. The subject matter includes the calculation of transport coefficients in gases and other gas dynamical problems based on spectral and pseudospectral solutions of the Boltzmann equation. Radiative transfer in astrophysics and atmospheric science, and applications to space physics are discussed. The relaxation of initial non-equilibrium distributions to equilibrium for several different systems is studied with the Boltzmann and Fokker-Planck equations. The eigenvalue spectra of the linear operators in the Boltzmann, Fokker-Planck and Schroedinger equations are studied with spectral and pseudospectral methods based on non-classical orthogonal polynomials. The numerical methods referred to as the Discrete Ordinate Method, Differential Quadrature, the Quadrature Discretization Method, the Discrete Variable Representation, the Lagrange Mesh Method, and others are discussed and compared. MATLAB codes are provided for most of the numerical results reported in the book - see Link under 'Additional Information' on the the right-hand column.