This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Surface Area and Porosity Determinations by Physisorption is a practical guide for industry or academics to the measurement of surface area and pore size using the tool of physical adsorption. Starting with a brief description of what physical adsorption is and the raw data that is obtained. The instrumentation for measuring this isotherm is described in some details. Recommendations are presented as to what instrumentation would be most appropriate for a particular application. An appendix of current commercial instruments is included.
The mathematics required for the simple analysis of the obtained isotherm is presented with step-wise instructions for the analysis of the more useful analysis methods. Subsequent chapters describe the analyses and the theories behind the analyses in more detail.
* Includes over 150 figures and tables which illustrate the equipment and examples data acquired
* Provides a practical guide for measuring and interpreting physical adsorption
* Up-to-date aspects of the more subtle physical adsorption theories such as density functional theory and the quantum mechanical chi theory are presented

This book explores new experimental phase diagrams of non-oxide ceramics, with a particular focus on the silicon nitride, silicon carbide and aluminum nitride, as well as the ultra-high temperature ceramic (UHTC) systems. It features more than 80 experimental phase diagrams of these non-oxide ceramics, including three phase diagrams of UHTC systems, constructed by the authors. Physical chemistry data covering the period since the 1970s, collected by the author Z.K.Huang, is presented in six tables in the appendixes. It also includes 301 figures involving about 150 material systems. Most of the phase diagrams have been selected from the ACerS-NIST database with copyright permission. The book methodically presents numerous diagrams previously scattered in various journals and conferences worldwide. Providing extensive experimental data, it is a valuable reference resource on ceramics development and design for academic researchers, R&D engineers and graduate students.

An authoritative review of the state of the art in the Nuclear Overhauser Effect—essential information for organic chemists, biochemists, biophysicists, and NMR spectroscopists

The field of NMR spectroscopy has seen tremendous growth in the last twenty years, particularly advances relating to Nuclear Overhauser Effect (NOE) spectroscopy—the most powerful technique for obtaining structural information on molecules in solution. Extensive and engaging, the Second Edition of the leading reference on the NOE is significantly updated to reflect the latest changes and new approaches in the field.

Neuhaus and Williamson provide an essential guide to the complexities and use of the NOE in a readily accessible, straightforward manner. Their practical handbook features a new chapter addressing the use of NOE data to calculate biomolecular structures. Chapters dealing with the kinetics of the NOE, the effects of exchange and internal motion, and applications of the NOE, are also extensively revised. Cross-referenced in remarkable depth, The Nuclear Overhauser Effect is organized into three main parts:

• Part I describes the theory of the Nuclear Overhauser Effect in a clear, comprehensive fashion
• Part II discusses the considerations involved in implementing NOE experiments, including full coverage of all necessary details for both new and established techniques
• Part III offers examples of how the NOE is used, including applications to defining molecular geometry, stereochemistry, conformation, and biomolecular structure and interactions

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.

I. Electron Transfer Reactions.- 1. Electron Transfer: General and Theoretical.- 1.1. Overview and General Aspects of Reactions in Fluid Media.- 1.2. Electronic Coupling (Ke1).- 1.2.1. The Distance Dependence of Electron Transfer Rates.- 1.2.2. Electric and Magnetic Field Effects on Electronic Coupling and Related Problems of Photoinduced Electron Transfer.- 1.3. The Free-Energy Dependence of Electron Transfer Reactions: The "Inverted Region" Problem.- 1.4. The Effects of Solvent Dynamics.- 1.5. Metal-to-Metal and Ligand-to-Ligand Charge Transfer ("Inter-valence" Transfer).- 2. Redox Reactions between Two Metal Complexes.- 2.1. Introduction.- 2.2. Reactions of Metal Aqua and Oxo Ions.- 2.2.1. Titanium.- 2.2.2. Vanadium and Chromium.- 2.2.3. Iron.- 2.2.4. Molybdenum and Tungsten.- 2.3. Reactions of Metal Ion Complexes.- 2.3.1. Chromium.- 2.3.2. Manganese.- 2.3.3. Iron, Ruthenium, and Osmium.- 2.3.4. Cobalt and Rhodium.- 2.3.5. Nickel, Palladium, and Platinum.- 2.3.6. Copper and Silver.- 2.3.7. Technetium and Rhenium.- 2.3.8. Ytterbium.- 2.4. Reactions with Metalloproteins.- 2.4.1. Introduction.- 2.4.2. Copper Proteins.- 2.4.3. Hemoglobin and Myoglobin.- 2.4.4. Cytochromes.- 2.4.5. Iron-Sulfur Proteins.- 3. Metal-Ligand Redox Reactions.- 3.1. Introduction.- 3.2. Oxygen, Peroxide, and Other Oxygen Compounds.- 3.2.1. Dioxygen.- 3.2.2. Hydrogen Peroxide.- 3.2.3. Alkyl Hydroperoxides.- 3.3. Nitrogen Compounds and Oxyanions.- 3.3.1. Hydrazine, Azides, Hydroxylamines, and Derivatives.- 3.3.2. Oxynitrogen Compounds.- 3.3.3. Amines and Nitriles.- 3.4. Sulfur Compounds and Oxyanions.- 3.4.1. Peroxodisulfate and Peroxomonosulfate.- 3.4.2. Sulfur Dioxide and Sulfite Ions.- 3.4.3. Sulfoxides.- 3.4.4. Alkyl Sulfur Compounds.- 3.4.5. Selenium, Tellurium, and Elemental Sulfur.- 3.5. Halogen, Halides, and Halogen Oxyanions.- 3.5.1. Halogens.- 3.5.2. Halides.- 3.5.3. Oxyhalogen Compounds.- 3.6. Phosphorus, Arsenic, and Oxycompounds.- 3.6.1. Phosphorus Oxyanions.- 3.6.2. Phosphines and Arsines.- 3.7. Inorganic Radicals.- 3.8. Ascorbic Acid, Quinols, Catechols, and Diols.- 3.8.1. Ascorbic Acid.- 3.8.2. Aromatic Diols and Diones.- 3.8.3. Aromatic and Aliphatic Alcohols.- 3.9. Carboxylic Acids, Carboxylates, Carbon Dioxide, and Carbon Monoxide.- 3.9.1. Carboxylic Acids and Carboxylates.- 3.9.2. Carbon Dioxide and Carbon Monoxide.- 3.10. Alkyl Halides.- 3.11. Organic Radicals.- II. Substitution and Related Reactions.- 4. Reactions of Compounds of the Nonmetallic Elements.- 4.1. Boron.- 4.2. Carbon.- 4.3. Silicon.- 4.4. Germanium.- 4.5. Nitrogen.- 4.6. Phosphorus.- 4.7. Arsenic.- 4.8. Oxygen.- 4.9. Sulfur.- 4.10. Selenium and Tellurium.- 4.11. Halogens, Krypton, and Xenon.- 4.11.1. Fluorine.- 4.11.2. Chlorine.- 4.11.3. Bromine.- 4.11.4. Iodine.- 4.11.5. Krypton and Xenon.- 4.12. Oscillating Reactions.- 5. Substitution Reactions of Inert-Metal Complexes-Coordination Numbers 4 and 5.- 5.1. Introduction.- 5.2. Associative Ligand Exchange at Square-Planar Platinum(II).- 5.3. Associative Ligand Exchange at Square-Planar Palladium(II).- 5.4. Ligand Exchange at Platinum(II) by Dissociative Processes.- 5.5. Ligand Exchange at Nickel.- 5.6. Reactions of Planar Ir(I), Rh(I), Au(III), and Cu(II) Complexes.- 5.7. Five-Coordinate Species.- 5.8.TransEffect.- 5.9. Isomerizations.- 6. Substitution Reactions of Inert-Metal Complexes-Coordination Numbers 6 and Above: Chromium.- 6.1. Introduction.- 6.2. Aquation and Solvolysis of Chromium(III) Complexes.- 6.2.1. [Cr(III)(L5)X]n+1Systems (L = OH2, NH3).- 6.2.2. Cr(III)-C Bond Rupture.- 6.2.3. Amine and Other Complexes.- 6.2.4. Dechelation/Chelation Processes.- 6.2.5. Metal-Ion-Assisted Aquation.- 6.2.6. Porphyrins.- 6.3. Formation of Chromium(III) Complexes.- 6.3.1. The Nature of the Cr3+Cation in Aqueous Solution.- 6.3.2. Anation Reactions.- 6.4. Base Hydrolysis.- 6.5. Oxidation and Reduction of Cr(III) Complexes.- 6.6. Isomerization and Racemization.- 6.7. Photochemistry and Photophysics of Chromium(III) Complexes.-...

The Elementary Reaction Steps in Heterogeneous Catalysis was studies during the first week in November, 1992, by no fewer than 54 participants, drawn from 11 countries, with both industrial and academic backgrounds. The five sessions reported in the book cover: Catalytic reactivity; Surface science studies in catalysis; In situ methods in catalysis; The contribution of theory to catalytic understanding; and Chemical kinetics and chemical engineering. The book ends with Summary lectures, a list of contributors, and an index.

Among the numerous applications of the rare-earth elements, the field of catalysis accounts for a large number. Catalysis represents approximately 20% of the total market sales of rare earths worldwide. As a matter of fact two main applications have been prominent in the last decades: zeolite stabilization for fluid cracking catalysts, and automotive post-combustion catalytic treatment.

The oldest use of rare earths in catalysis deals with the structural and chemical stabilization of the zeolites for petroleum cracking applications. For a long time this has been an area of application for non-separated rare earths. The addition of several percent of rare earths in the pores of the zeolite results in a strong surface acidity, which is essential for an efficient conversion of high-weight molecules into lighter species, like low-octane fuel, even in the very aggressive conditions of the petroleum industry.

The popular demand for high-quality air in spite of the traffic congestion in large cities resulted in larger and larger constraints in the emission exhaust from cars. Thus highly efficient catalysts have had to be designed, and due to the combination of its redox properties and very good thermal stability, cerium oxide has been since the beginning, early in the 1980s, a major component of the three-way catalysts (TWC) now used in all modern gasoline cars.

The future of rare earths in catalysis is probably bright. The fact that approximately 400 patents are applied for yearly in the area since 1992 is an illustration of a very active area. Usage of rare earths in catalysis is expected to grow due to their highly specific properties. Instead of the physical properties used in electronic applications, one deals now with redox properties, water and thermal stability, coordination numbers and so forth. The rare earths are so specific in these properties that their use can hardly be avoided, not only for the beauty of academic studies but also for the development of industrial applications with immediate influence on everyday life.

Careful control of the synthesis conditions and the definition of optimum composition in each case are the keys to the preparation of highly performing compounds for catalytic applications. They must actually be considered as high performance products with functional properties, and not just chemical species.

Chapters devoted primarily to catalysis have been published in earlier volumes of the Handbook. In this volume several more are added. The first is an extension of the earlier chapter 43, on interactions at surfaces of metals and alloys, to reactions such as hydrogenation, methanation, ammonia synthesis, saturated hydrocarbon reactions, dehydrogenation of hydrogenated materials, hydrodesulfurization, and carbon monoxide oxidation. The second chapter reports on the wide variety of catalyzed reactions involving metals and alloys in the innovated form of metal overlayers or bimetallic compounds with some transition metals produced from ammonia solutions. This is followed by a chapter on catalysis with mixed oxides usually having perovskite or perovskite-related structures.

Then follows a comprehensive discussion on the background and current role of cerium oxide and associated materials for post-treatment of exhaust gases for pollution control. These three-way catalysts (TWC) are designed to render harmless the CO, NOx, and unburned hydrocarbons from internal combustion engines. The next chapter considers the wide field of zeolite catalysts containing rare earths from their historic use in petroleum refining in the 1960s to other petrochemical and fine chemical applications today. The final chapter documents the use of the triflates (the trifluoro-methane-sulfonyl group which is a hard Lewis acid in both aqueous and organic solutions) as versatile catalysts in carbon-carbon bond-forming reactions. Their stability in the presence of water, in spite of their being hard Lewis acids, enhances their growing usefulness.

The second edition of "Elementary Molecular Quantum Mechanics" shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.
* Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics
* Simplifies all mathematical formulae for the reader
* Provides educational training in basic methodology"

Heat Transfer Enhancement Using Nanofluid Flow in Microchannels: Simulation of Heat and Mass Transfer focuses on the numerical simulation of passive techniques, and also covers the applications of external forces on heat transfer enhancement of nanofluids in microchannels. Economic and environmental incentives have increased efforts to reduce energy consumption. Heat transfer enhancement, augmentation, or intensification are the terms that many scientists employ in their efforts in energy consumption reduction. These can be divided into (a) active techniques which require external forces such as magnetic force, and (b) passive techniques which do not require external forces, including geometry refinement and fluid additives.

The breadth of scientific and technological interests in the general topic of photochemistry is truly enormous and includes for example,such diverse areas as microelectronics, atmospheric chemistry, organic synthesis, non-conventional photoimaging, photosynthesis, solar energy conversion, polymer technologies, and spectroscopy. Photochemistry reviews photo-induced processes that have relevance to the above wide-ranging academic and commercial disciplines, and interests in chemistry, physics, biology and technology. In order to provide easy access to this vast and varied literature, Photochemistry comprises sections sub-divided by chromophore and reaction type, and also a comprehensive section on polymer photochemistry.Throughout, emphasis is placed on useful applications of photochemistry.

Catalysis underpins most modern industrial organic processes. It has become an essential tool in creating a 'greener' chemical industry by replacing more traditional stoichiometric reactions, which have high energy consumption and high waste production, with mild processes which increasingly resemble Nature's enzymes. Metal-Catalysis in Industrial Organic Processes considers the major areas of the field and discusses the logic of using catalysis in industrial processes. The book provides information on oxidation, hydrogenation, carbonylation, C-C bond formation, metathesis and polymerization processes, as well as on the mechanisms involved. In addition two appendices offer a concise treatment of homogeneous and heterogenous catalysis. Numerous exercises referring to problems of catalytic processes, and research perspectives complete the book. This definitive reference source, written by practising experts in the field, provides detailed and up-to-date information on key aspects of metal catalysis.

"Computer Simulation in Chemical Physics" contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the years that have elapsed since the field was last summarised there have been a number of advances which have significantly expanded the scope of the methods. Good examples are the Car-Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid vapour phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational-biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of recent software. All these developments, and more, are discussed in an accessible way here, making the text suitable reading for graduate students and research scientists in both academic and industrial settings.

The breadth of scientific and technological interests in the general topic of photochemistry is truly enormous and includes, for example, such diverse areas as microelectronics, atmospheric chemistry, organic synthesis, non-conventional photoimaging, photosynthesis, solar energy conversion, polymer technologies, and spectroscopy. This Specialist Periodical Report on Photochemistry aims to provide an annual review of photo-induced processes that have relevance to the above wide-ranging academic and commercial disciplines, and interests in chemistry, physics, biology and technology. In order to provide easy access to this vast and varied literature, each volume of Photochemistry comprises sections concerned with photophysical processes in condensed phases, organic aspects which are sub-divided by chromophore type, polymer photochemistry, and photochemical aspects of solar energy conversion. Volume 37 covers literature published from July 2004 to June 2007. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.

The rapid growth of biotechnology and drug design, based on rational principles of biopolymer interactions, has generated many developments in the field of biophysical chemistry. This series presents overviews of these developments and of other topical areas that are attracting interest in the field, from methodological developments in high-resolution NMR spectroscopy and molecular modelling to advances in structural chemistry and mechanistic studies of proteins and other biological compounds crucial for drug design.

The breadth of scientific and technological interests in the general topic of photochemistry is truly enormous and includes, for example, such diverse areas as microelectronics, atmospheric chemistry, organic synthesis, non-conventional photoimaging, photosynthesis, solar energy conversion, polymer technologies, and spectroscopy. This Specialist Periodical Report on Photochemistry aims to provide an annual review of photo-induced processes that have relevance to the above wide-ranging academic and commercial disciplines, and interests in chemistry, physics, biology and technology. In order to provide easy access to this vast and varied literature, each volume of Photochemistry comprises sections concerned with photophysical processes in condensed phases, organic aspects which are sub-divided by chromophore type, polymer photochemistry, and photochemical aspects of solar energy conversion. Volume 34 covers literature published from July 2001 to June 2002. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.

This book focuses on molecular space chemistry, which is recognized as an important concept for the design of novel functional materials and catalysts. A wide variety of topics and ideas included in this book are based on that concept. The book showcases recent representative examples of molecular space design to create functional materials and catalysts possessing unique properties. This unique volume will be of great interest to chemists in a wide variety of research fields, including organic, inorganic, biological, polymer, and supramolecular chemistry. Readers will obtain new ideas and directions to create novel functional molecules, and those ideas will lead to innovative views of science.

Chemistry at Interfaces provides an introduction to the fundamental concepts in interfacial chemistry. It aims to provide students and research workers who have not had training in a school of surface chemistry with the means to set up and use interfacial techniques and to interpret measurements. For this reason, more emphasis is given to experimental details and to the associated pitfalls than most other books in the field. The book begins by considering some of the basic laws governing behavior in chemical systems and how these apply to some examples of interfacial processes. This is followed by a discussion of two specific properties oSf interfaces: the tendency to concentrate reactants and the ability to orientate molecules, thus increasing their reactivity. Separate chapters cover standards of cleanliness in interfacial work and methods to achieve them; techniques for the study of interfacial films; the kinetics of physical processes that can occur at an interface; and chemical and biological processes and reactions. The final chapter provides an overview of the wide-ranging applications of interfacial chemistry to practical problems.

This is the first book to provide a comprehensive treatment of theories and applications in the rapidly expanding field of the crystallography of modular materials. Molecules are the natural modules from which molecular crystalline structures are built. Most inorganic structures, however, are infinite arrays of atoms and some kinds of surrogate modules, e.g. co-ordination polyhedra, are usually used to describe them. In recent years the attention has been focused on complex modules as the basis for a systematic description of polytypes and homologous/polysomatic series (modular structures). This representation is applied to the modelling of unknown structures and understanding nanoscale defects and intergrowths in materials. The Order/Disorder (OD) theory is fundamental to developing a systematic theory of polytypism, dealing with those structures based on both ordered and disordered stacking of one or more layers. Twinning at both unit-cell and micro-scale, together with disorder, causes many problems, "demons", for computer-based methods of crystal structure determination. This book develops the theory of twinning with the inclusion of worked examples, converting the "demons" into useful indicators for unravelling crystal structure. In spite of the increasing use of the concepts of modular crystallography for characterising, understanding and tailoring technological crystalline materials, this is the first book to offer a unified treatment of the results, which are spread across many different journals and original papers published over the last twenty years.

The target audience for this book is the large number of researchers in organic chemistry, biochemistry, and molecular biology who want to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save much laboratory time. This book teaches the use of quantum chemical computer programs without going into complex mathematical details. The focus is on what kinds of biological problems can be solved by quantum chemical calculations and how to select the most appropriate methods.