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.

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.

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.
Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural properties and plays a significant part in energy transfer processes, topological defects, dislocations, and related structure transitions.
Real media, in which solitons take the form of solitary waves, are also considered. In this context, the formation of nonlinear waves in a continuous medium described by nonlinear equations is associated with spontaneous breaking of the local symmetry of the homogeneous system, which produces a range of interesting phenomena.
A particular feature of this text is its combination of analytic and computational strategies to tackle difficult nonlinear problems at the molecular level of matter.

This book presents a comprehensive overview of nanoscale electronics and systems packaging, and covers nanoscale structures, nanoelectronics packaging, nanowire applications in packaging, and offers a roadmap for future trends. Composite materials are studied for high-k dielectrics, resistors and inductors, electrically conductive adhesives, conductive "inks," underfill fillers, and solder enhancement. The book is intended for industrial and academic researchers, industrial electronics packaging engineers who need to keep abreast of progress in their field, and others with interests in nanotechnology. It surveys the application of nanotechnologies to electronics packaging, as represented by current research across the field.

Describing non-equilibrium "cold" plasmas through a chemical physics approach, this book uses the state-to-state plasma kinetics, which considers each internal state as a new species with its own cross sections. Extended atomic and molecular master equations are coupled with Boltzmann and Monte Carlo methods to solve the electron energy distribution function. Selected examples in different applied fields, such as microelectronics, fusion, and aerospace, are presented and discussed including the self-consistent kinetics in RF parallel plate reactors, the optimization of negative ion sources and the expansion of high enthalpy flows through nozzles of different geometries.

The book will cover the main aspects of the state-to-state kinetic approach for the description of nonequilibrium cold plasmas, illustrating the more recent achievements in the development of kinetic models including the self-consistent coupling of master equations and Boltzmann equation for electron dynamics. To give a complete portrayal, the book will assess fundamental concepts and theoretical formulations, based on a unified methodological approach, and explore the insight in related scientific problems still opened for the research community.

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 book is a short primer on chemical reaction rates based on a six-lecture first-year undergraduate course taught by the author at the University of Oxford. The book explores the various factors that determine how fast or slowly a chemical reaction proceeds and describes a variety of experimental methods for measuring reaction rates. The link between the reaction rate and the sequence of steps that makes up the reaction mechanism is also investigated. Chemical reaction rates is a core topic in all undergraduate chemistry courses.

"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.

In his thesis, Florian Schweinberger investigates the influence of the precise size of catalytically active species on reactivity. In order to do this he carries out studies both in UHV and under ambient conditions for supported, size-selected Platium clusters (8-68 atoms). Schweinberger probed the electronic structure, adsorption properties and reactivity of two olefins on surfaces and Pt clusters in the submonolayer range. With adsorbed trichloroethene (TCE) a possible cluster-adsorbate induced change in the electronic structure, and for ethene a low-temperature, size-dependent self-/hydrogenation was observed.In a collaborative approach, Schweinberger and colleagues investigated Pt clusters under ambient pressure conditions. They characterised the clusters at at the local and integral level and tested for temperature stability. Experiments in gas phase ?-reactors and in liquid, as part of a hybrid photocatalytic system, revealed size-dependent reactivity.Overall this thesis is not only of interest for those who want to perform similar experiments but also provides superb scientific insights for researchers in the field.

This thesis describes novel strategies for the rational design of several cutting-edge high-efficiency photocatalysts, for applications such as water photooxidation, reduction, and overall splitting using a Z-Scheme system. As such, it focuses on efficient strategies for reducing energy loss by controlling charge transfer and separation, including novel faceted forms of silver phosphate for water photooxidation at record high rates, surface-basic highly polymerised graphitic carbon nitride for extremely efficient hydrogen production, and the first example of overall water splitting using a graphitic carbon nitride-based Z-Scheme system. Photocatalytic water splitting using solar irradiation can potentially offer a zero-carbon renewable energy source, yielding hydrogen and oxygen as clean products. These two 'solar' products can be used directly in fuel cells or combustion to provide clean electricity or other energy. Alternatively they can be utilised as separate entities for feedstock-based reactions, and are considered to be the two cornerstones of hydrogenation and oxidation reactions, including the production of methanol as a safe/portable fuel, or conventional catalytic reactions such as Fischer-Tropsch synthesis and ethylene oxide production. The main driving force behind the investigation is the fact that no photocatalyst system has yet reported combined high efficiency, high stability, and cost effectiveness; though cheap and stable, most suffer from low efficiency.

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.

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 discusses the development of various reliable scanning electrochemical microscopy (SECM) imaging techniques for studying the distribution of biomarkers and nanomaterials in thin and thick animal samples, plant antioxidant (AO) defense systems, as well as human melanoma. The authors demonstrate that SECM could improve the diagnosis and understanding of different melanoma stages on the basis of highly resolved maps of the tyrosinase distribution. Tyrosinase is the key enzyme involved in fruit maturation and is a biomarker for melanoma. As such the book presents various tyrosinase SECM detection strategies developed for the analysis of the spatial distribution of tyrosinase in melanoma and in banana samples. It describes the first imaging of the redox active proteins within the entire mouse heart with an SECM system using a spider probe composed of eight independent microelectrodes. Further, it investigates distributions of injected graphene nanoribbons (GONRs) for drug delivery by Soft-Probe-SECM. Lastly, the book outlines a non-invasive electrochemical strategy for mapping the AO activity of apple peel using Soft-Probe-SECM.

Macroscopic cellular structures and functions are generally investigated using biological and biochemical approaches. But these methods are no longer adequate when one needs to penetrate deep into the small-scale structures and understand their functions. The cell is found to hold various physical structures, molecular machines, and processes that require physical and mathematical approaches to understand and indeed manipulate them. Disorders in general cellular compartments, perturbations in single molecular structures, drug distribution therein, and target specific drug-binding, etc. are mostly physical phenomena. This book will show how biophysics has revolutionized our way of addressing the science and technology of nanoscale structures of cells, and also describes the potential for manipulating the events that occur in them.

This book focuses on the use of bio-inspired and biomimetic methods for the fabrication and activation of nanomaterials. This includes studies concerning the binding of the biomolecules to the surface of inorganic structures, structure/function relationships of the final materials and extensive discussions on the final applications of such biomimetic materials in unique applications including energy harvesting/storage, biomedical diagnostics and materials assembly.

This book is exceptional in offering a thorough but accessible introduction to calorimetry that will meet the needs of both students and researchers in the field of particle physics. It is designed to provide the sound knowledge of the basics of calorimetry and of calorimetric techniques and instrumentation that is mandatory for any physicist involved in the design and construction of large experiments or in data analysis. An important feature is the correction of a number of persistent common misconceptions. Among the topics covered are the physics and development of electromagnetic showers, electromagnetic calorimetry, the physics and development of hadron showers, hadron calorimetry, and calibration of a calorimeter. Two chapters are devoted to more promising calorimetric techniques for the next collider. Calorimetry for Collider Physics, an introduction will be of value for all who are seeking a reliable guide to calorimetry that occupies the middle ground between the brief chapter in a generic book on particle detection and the highly complex and lengthy reference book.

This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.

"Eco- and Renewable Energy Materials" provides a survey of the current topics and the major developmental trends in the rapidly growing research area of clean energy materials. This book covers, but is not limited to, photochemical materials (fuels from light), fuel cells (electricity from fuels), batteries (electricity storage), and hydrogen production and storage. This book is intended as a vehicle for the dissemination of research results on energy-based material science in the form of commissioned reviews and commentaries. This book is for scientists and engineers interested in energy-related materials, compounds and electronic devices. Prof. Yong Zhou is currently serving as a full professor at the Eco-Materials and Renewable Energy Research Center (ERERC), Nanjing University, China.

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.

While books on semiconductor TiO2 photocatalysis are legion, nanostructured controlled photocatalysts are attractive beyond standard semiconductors, and this book is devoted to the many novel uses of advanced TiO2 and MOF-based photocatalysts. Details on synthesis, characterization, and reaction applications of nanostructured photocatalysts are summarized. Other new materials discussed in this book are Bi- W- oxides, metal complexes, and unique porous materials. This book contains methods of preparation and characterization of unique nanostructured photocatalysts, and details about their catalytic action. Contributors to this volume are leading Asian researchers in Photocatalysis. It will appeal to researchers wishing to know how to design new types of photocatalysts with controlled nanostructures.