This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2017. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe's leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

This book provides a modern and easy-to-understand introduction to the chemical equilibria in solutions. It focuses on aqueous solutions, but also addresses non-aqueous solutions, covering acid-base, complex, precipitation and redox equilibria. The theory behind these and the resulting knowledge for experimental work build the foundations of analytical chemistry. They are also of essential importance for all solution reactions in environmental chemistry, biochemistry and geochemistry as well as pharmaceutics and medicine. Each chapter and section highlights the main aspects, providing examples in separate boxes. Questions and answers are included to facilitate understanding, while the numerous literature references allow students to easily expand their studies.

This book introduces the synthesis and modification of 3D hierarchical porous graphene materials and presents various applications of it. By directly constructing a 3D graphene framework with sp2 hybridization and hierarchical porosity, this book is aimed to bridge the gap between 2D ideal nanostructure and 3D practical materials by systematically studying the growth mechanism, synthetic methodology, customized application, and system promotion of 3D hierarchical porous graphene (hpG) materials. The achievements presented offer a valuable contribution to the fundamental research and the industrial development of graphene with significantly improved performance and also inspire further research into various nanomaterials beyond graphene.

This book sheds new light on the dynamical behaviour of electron spins in molecules containing two unpaired electrons (i.e. a radical pair). The quantum dynamics of these spins are made complicated by the interaction between the electrons and the many nuclear spins of the molecule; they are intractable using analytical techniques, and a naive numerical diagonalization is not remotely possible using current computational resources. Hence, this book presents a new method for obtaining the exact quantum-mechanical dynamics of radical pairs with a modest number of nuclear spins. Readers will learn how a calculation that would take 13 years using conventional wavepacket propagation can now be done in 1 day, and will also discover a new semiclassical method for approximating the dynamics in the presence of many nuclear spins. The new methods covered in this book are shown to provide significant insights into three topical and diverse areas: charge recombination in molecular wires (which can be used in artificially mimicking photosynthesis), magnetoelectroluminescence in organic light-emitting diodes, and avian magnetoreception (how birds sense the Earth's magnetic field in order to navigate).

This thesis investigates the combustion chemistry of cyclohexane, methylcyclohexane, and ethylcyclohexane on the basis of state-of-the-art synchrotron radiation photoionization mass spectrometry experiments, quantum chemistry calculations, and extensive kinetic modeling. It explores the initial decomposition mechanism and distribution of the intermediates, proposes a novel formation mechanism of aromatics, and develops a detailed kinetic model to predict the three cycloalkanes' combustion properties under a wide range of conditions. Accordingly, the thesis provides an essential basis for studying much more complex cycloalkanes in transport fuels and has applications in engine and fuel design, as well as emission control.

Advances in Biomembranes and Lipid Self-Assembly, Volume 27, formerly titled Advances in Planar Lipid Bilayers and Liposomes, provides a global platform for a broad community of experimental and theoretical researchers studying cell membranes, lipid model membranes, and lipid self-assemblies from the micro- to the nanoscale. The assortment of chapters in this volume represents both original research and comprehensive reviews written by world leading experts and young researchers, with topics of note in this release including TiO2 Nanomaterials as Electrochemical Biosensors for Cancer, the Reconstitution of Ion Channels in Planar Lipid Bilayers: New Approaches, and Shear-Induced Lamellar/Onion Transition in Surfactant Systems.

This book describes the physical basis of polarization modulation infrared reflection-absorption spectroscopy and its application in electrochemical studies. It provides a concise yet comprehensive review of the research done in this field in the last 20 years. Electrochemical methods are used to determine the rate and mechanism of charge transfer reactions between an electrode and species adsorbed or diffusing to its surface. In the past two decades PM-IRRAS has grown to be one of the most important vibrational spectroscopy techniques applied to investigate structural changes taking place at the electrochemical interface. The monograph presents foundations of this technique and reviews in situ studies of redox-inactive and redox-active films adsorbed on electrode surfaces. It also discusses experimental conditions required in electrochemical and spectroscopic studies and presents practical solutions to perform efficient experiments. As such, it offers an invaluable resource for graduate and postgraduate students, as well as for all researchers in academic and industrial laboratories.

Nuclear and Radiochemistry, Second Edition, is a comprehensive and thorough reference that features the latest developments in the field, especially in radionuclide production, nuclear medicine and the application of natural radiotracers. Drawing on 40 years of experience in teaching and research, this revised edition explains the basic principles and applications of the primary areas of nuclear and radiochemistry. This new edition features completely revised chapters, in addition to 40 new illustrations plus case studies woven throughout the text. It will be helpful to students and researchers in chemistry, chemical engineering, environmental sciences and specialists working in all fields of radiochemistry. The field of nuclear and radiochemistry is wide-reaching, with results having functions and use across a variety of disciplines. Separate chapters cover each main area of recent radiochemistry. This includes nuclear medicine and chemical aspects of nuclear power plants, namely the problems of nuclear wastes and nuclear analysis (both bulk and surface analysis), with the analytical methods based on the interactions of radiation with matter. Furthermore, special attention is paid to thermodynamics of radio-isotope tracer methods, the very diluted system (carrier-free radioactive isotopes) and the principles of chemical processes with unsealed radioactive sources.

Metal Oxides in Heterogeneous Catalysis is an overview of the past, present and future of heterogeneous catalysis using metal oxides catalysts. The book presents the historical, theoretical, and practical aspects of metal oxide-based heterogeneous catalysis. Metal Oxides in Heterogeneous Catalysis deals with fundamental information on heterogeneous catalysis, including reaction mechanisms and kinetics approaches.There is also a focus on the classification of metal oxides used as catalysts, preparation methods and touches on zeolites, mesoporous materials and Metal-organic frameworks (MOFs) in catalysis. It will touch on acid or base-type reactions, selective (partial) and total oxidation reactions, and enzymatic type reactions The book also touches heavily on the biomass applications of metal oxide catalysts and environmentally related/depollution reactions such as COVs elimination, DeNOx, and DeSOx. Finally, the book also deals with future trends and prospects in metal oxide-based heterogeneous catalysis.

This book shows how the fundamentals of electron paramagnetic resonance (EPR) spectroscopy are practically implemented and illustrates the diversity of current applications. The technique is used at various levels, and applications are presented in order of increasing difficulty, with reference to theoretically obtained results. This book features a diverse array of application examples, from fields such as ionizing radiation dosimetry, neurodegenerative diseases, structural transitions in proteins, and the origins of terrestrial life. The final chapter of this book highlights the principles and applications of the technique of ferromagnetic resonance spectroscopy, followed by a brief introduction to advanced EPR techniques such as electron spin echo envelope modulation (ESEEM), hyperfine sub-level correlation (HYSCORE), pulsed electron-electron double resonance (PELDOR), and continuous wave electron nuclear double resonance (ENDOR) experiments.

Natural phenomena consist of simultaneously occurring transport processes and chemical reactions. These processes may interact with each other and may lead to self-organized structures, fluctuations, instabilities, and evolutionary systems. "Nonequilibrium Thermodynamics, 3rd edition" emphasizes the unifying role of thermodynamics in analyzing the natural phenomena.

This third edition updates and expands on the first and second editions by focusing on the general balance equations for coupled processes of physical, chemical, and biological systems. The new edition contains a new chapter on stochastic approaches to include the statistical thermodynamics, mesoscopic nonequilibrium thermodynamics, fluctuation theory, information theory, and modeling the coupled biochemical systems in thermodynamic analysis. This new addition also comes with more examples and practice problems.

A useful text for seniors and graduate students from diverse engineering and science programs to analyze some nonequilibrium, coupled, evolutionary, stochastic, and dissipative processesHighlights fundamentals of equilibrium thermodynamics, transport processes and chemical reactionsExpands the theory of nonequilibrium thermodynamics and its use in coupled transport processes and chemical reactions in physical, chemical, and biological systemsPresents a unified analysis for transport and rate processes in various time and space scalesDiscusses stochastic approaches in thermodynamic analysis including fluctuation and information theoriesHas 198 fully solved examples and 287 practice problemsAn Instructor Resource containing the Solution Manual can be obtained from the author: [email protected]

Spin Resonance Spectroscopy: Principles and Applications presents the principles, recent advancements and applications of nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) in a single multi-disciplinary reference. Spin resonance spectroscopic techniques through NMR and EPR are widely used by chemists, physicists, biologists and medicinal chemists. This book addresses the need for new spin resonance spectroscopy content while also presenting the principles, recent advancements and applications of NMR and EPR simultaneously. Ideal for researchers and students alike, the book provides a single source of NMR and EPR applications using a dynamic, holistic and multi-disciplinary approach.

This edited volume focuses on the host-guest chemistry of organic molecules and inorganic systems during synthesis (structure-direction). Organic molecules have been used for many years in the synthesis of zeolitic nanoporous frameworks. The addition of these organic molecules to the zeolite synthesis mixtures provokes a particular ordering of the inorganic units around them that directs the crystallization pathway towards a particular framework type; hence they are called structure-directing agents. Their use has allowed the discovery of an extremely large number of new zeolite frameworks and compositions. This volume covers the main aspects of the use of organic molecules as structure-directing agents for the synthesis of zeolites, including first an introduction of the main concepts, then two chapters covering state-of-the-art techniques currently used to understand the structure-directing phenomenon (location of molecules by XRD and molecular modeling techniques). The most recent trends in the types of organic molecules used as structure-directing agents are also presented, including the use of metal-complexes, the use of non-ammonium-based molecules (mainly phosphorus-based compounds) and the role of supramolecular chemistry in designing new large organic structure-directing agents produced by self-aggregation. In addition the volume explores the latest research attempting to transfer the asymmetric nature of organic chiral molecules used as structure-directing agents to the zeolite lattice to produce chiral enantioselective frameworks, one of the biggest challenges today in materials chemistry. This volume has interdisciplinary appeal and will engage scholars from the zeolite community with a general interest in microporous materials, which involves not only zeolite scientists, but also researchers working on metal-organic framework materials. The concepts covered will also be of interest for researchers working on the application of materials after encapsulation of molecules of interest in post-synthetic treatments. Further the work explores the main aspects of host-guest chemistry in hybrid organo-inorganic templated materials, which covers all types of materials where organic molecules are used as templates and are confined within framework-structured inorganic materials (intercalation compounds). Therefore the volume is also relevant to the wider materials chemistry community.

Reviewing photo-induced processes that have relevance to the wide-ranging academic and commercial disciplines, and interests in chemistry, physics, biology and technology, this series is essential reading. Each volume comprises sections concerned with photophysical processes in condensed phases, organic aspects which are sub-divided by chromophone type, polymer photochemistry, and photochemical aspects of solar energy conversion.

This book offers a didactic and a self-contained treatment of the physics of liquid and flowing matter with a statistical mechanics approach. Experimental and theoretical methods that were developed to study fluids are now frequently applied to a number of more complex systems generically referred to as soft matter. As for simple liquids, also for complex fluids it is important to understand how their macroscopic behavior is determined by the interactions between the component units. Moreover, in recent years new and relevant insights have emerged from the study of anomalous phases and metastable states of matter. In addition to the traditional topics concerning fluids in normal conditions, the authors of this book discuss recent developments in the field of disordered systems in condensed and soft matter. In particular they emphasize computer simulation techniques that are used in the study of soft matter and the theories and study of slow glassy dynamics. For these reasons the book includes a specific chapter about metastability, supercooled liquids and glass transition. The book is written for graduate students and active researchers in the field.

This book demonstrates that solar energy, the most abundant and clean renewable energy, can be utilized to drive methane activation and conversion under mild conditions. The book reports that coupling solar energy and thermal energy can significantly enhance methane conversion at mild temperatures using plasmonic nanometal-based catalysts, with a substantial decrease in apparent activation energy of methane conversion. Furthermore, this book, for the first time, reports the direct photocatalytic methane oxidation into liquid oxygenates (methanol and formaldehyde) with only molecular oxygen in pure water at room temperature with high yield and selectivity over nanometals and semiconductors (zinc oxide and titanium dioxide). These findings are a big stride toward methane conversion and inspire researchers to develop strategies for efficient and selective conversion of methane to high-value-added chemicals under mild conditions.

Research on deformable and wearable electronics has promoted an increasing demand for next-generation power sources with high energy/power density that are low cost, lightweight, thin and flexible. One key challenge in flexible electrochemical energy storage devices is the development of reliable electrodes using open-framework materials with robust structures and high performance. Based on an exploration of 3D porous graphene as a flexible substrate, this book constructs free-standing, binder-free, 3D array electrodes for use in batteries, and demonstrates the reasons for the research transformation from Li to Na batteries. It incorporates the first principles of computational investigation and in situ XRD, Raman observations to systematically reveal the working mechanism of the electrodes and structure evolution during ion insertion/extraction. These encouraging results and proposed mechanisms may accelerate further development of high rate batteries using smart nanoengineering of the electrode materials, which make "Na ion battery could be better than Li ion battery" possible.

Scattering Methods and their Application in Colloid and Interface Science offers an overview of small-angle X-ray and neutron scattering techniques (SAXS & SANS), as well as static and dynamic light scattering (SLS & DLS). These scattering techniques are central to the study of soft matter, such as colloidal dispersions and surfactant self-assembly. The theoretical concepts are followed by an overview of instrumentation and a detailed description of the evaluation techniques in the first part of the book. In the second part, several typical application examples are used to show the strength and limitations of these techniques.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

As the title suggests, we introduce a novel differential approach to solution thermodynamics and use it for the study of aqueous solutions. We evaluate the quantities of higher order derivative than the normal thermodynamic functions. We allow these higher derivative data speak for themselves without resorting to any model system. We thus elucidate the molecular processes in solution, (referred to in this book "mixing scheme"), to the depth equal to, if not deeper, than that gained by spectroscopic and other methods. We show that there are three composition regions in aqueous solutions of non-electrolytes, each of which has a qualitatively distinct mixing scheme. The boundary between the adjacent regions is associated with an anomaly in the third derivatives of G. The loci of the anomalies in the temperature-composition field form the line sometimes referred as "Koga line." We then take advantage of the anomaly of a third derivative quantity of 1-propanol in the ternary aqueous solution, 1-propanol - sample species - H2O. We use its induced change as a probe of the effect of a sample species on H2O. In this way, we clarified what a hydrophobe, or a hydrophile, and in turn, an amphiphile, does to H2O. We also apply the same methodology to ions that have been ranked by the Hofmeister series. We show that the kosmotropes (salting out, or stabilizing agents) are either hydrophobes or hydration centres, and that chaotropes (salting in, or destablizing agents) are hydrophiles.
- A new differential approach to solution thermodynamics
- A particularly clear elucidation of the mixing schemes in aqueous solutions
- A clear understandings on the effects of hydrophobes, hydrophiles, andamphiphiles to H2O
- A clear understandings on the effects of ions on H2O in relation to the Hofmeister effect
- A new differential approach to studies in muti-component aqueous solutions