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 discusses the spectral properties of solid-state laser materials, including emission and absorption of light, the law of radiative and nonradiative transitions, the selection rule for optical transitions, and different calculation methods of the spectral parameters. The book includes a systematic presentation of the authors' own research works in this field, specifically addressing the stimulated nonradiative transition theory and the apparent crystal field model. This volume is helpful resource for researchers and graduate students in the fields of solid spectroscopy and solid-state laser material physics, while also serving as a valuable reference guide for instructors and advanced students of physics.

This book presents an introduction to viscoelasticity, in particular, to the theories of dilute polymer solutions and dilute suspensions of rigid particles in viscous and incompressible fluids. These theories are important, not just because they apply to practical problems of industrial interest, but because they form a solid theoretical base upon which mathematical techniques can be built, from which more complex theories can be constructed, to better mimic material behaviour. The emphasis of this book is not on the voluminous current topical research, but on the necessary tools to understand viscoelasticity. This is a compact book for a first year graduate course in viscoelasticity and modelling of viscoelastic multiphase fluids. The Dissipative Particle Dynamics (DPD) is introduced as a particle-based method, relevant in modelling of complex-structured fluids. All the basic ideas in DPD are reviewed. The third edition has been updated and expanded with new results in the meso-scale modelling, links between the fluid modelling to its physical parameters and new matlab programs illustrating the modelling. Particle-based modelling techniques for complex-structure fluids are added together with some sample programs. A solution manual to the problems is included.

This book reviews the advances and challenges of structure-based drug design in the preclinical drug discovery process, addressing various diseases, including malaria, tuberculosis and cancer. Written by internationally recognized researchers, this edited book discusses how the application of the various in-silico techniques, such as molecular docking, virtual screening, pharmacophore modeling, molecular dynamics simulations, and residue interaction networks offers insights into pharmacologically active novel molecular entities. It presents a clear concept of the molecular mechanism of different drug targets and explores methods to help understand drug resistance. In addition, it includes chapters dedicated to natural-product- derived medicines, combinatorial drug discovery, the CryoEM technique for structure-based drug design and big data in drug discovery. The book offers an invaluable resource for graduate and postgraduate students, as well as for researchers in academic and industrial laboratories working in the areas of chemoinformatics, medicinal and pharmaceutical chemistry and pharmacoinformatics.

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 book presents the applications of ion-exchange materials in the biomedical industries. It includes topics related to the application of ion exchange chromatography in determination, extraction and separation of various compounds such as amino acids, morphine, antibiotics, nucleotides, penicillin and many more. This title is a highly valuable source of knowledge on ion-exchange materials and their applications suitable for postgraduate students and researchers but also to industrial R&D specialists in chemistry, chemical, and biochemical technology. Additionally, this book will provide an in-depth knowledge of ion-exchange column and operations suitable for engineers and industrialists.

There is much scientific interest in ice, both because of its unique and intriguing properties and because of its importance in the natural environment. This book is written for professional scientists and engineers, and is the only currently available book of its kind. It describes the physical properties of ice, interprets them in terms of its molecular structure, and shows their relevance to the forms of ice found on Earth and in space.

Determination of Metals in Natural Waters, Sediments and Soils provides analytic labs with a comprehensive overview of the various methods available for analysis of metals and serves as a manual to determine metal concentrations in different media such as natural waters, waste waters, sediments and soils. The book begins with a discussion of sampling techniques and preservation and then covers metals in rivers, surface ground and mineral waters and metals in aqueous precipitation. It concludes with detailed information on analysis of metals in sediments. Determination of Metals in Natural Waters, Sediments and Soils provides a foundation for informed action by environmental interest groups and regulators and a starting point for further study by graduate students, professionals, and researchers.

This thesis focuses on theoretical analysis of the sophisticated ultrafast optical experiments that probe the crucial first few picoseconds of quantum light harvesting, making an important contribution to quantum biology, an exciting new field at the intersection of condensed matter, physical chemistry and biology. It provides new insights into the role of vibrational dynamics during singlet fission of organic pentacene thin films, and targeting the importance of vibrational dynamics in the design of nanoscale organic light harvesting devices, it also develops a new wavelet analysis technique to probe vibronic dynamics in time-resolved nonlinear optical experiments. Lastly, the thesis explores the theory of how non-linear "breather" vibrations are excited and propagate in the disordered nanostructures of photosynthetic proteins.

This annual review of the literature provides a comprehensive and critical survey of a vast field of study involving organophosphorus compounds, ranging from phosphines, their chalcogenide derivatives and phosphonium salts, phosphorus (III) acid derivatives, phosphorus (V) acids, penta- and hexa-coordinated phosphorus compounds, phosphazenes and related phosphorus-nitrogen bonded compounds. Coverage in applications as reagents in green synthetic procedures is also given. With an emphasis on interdisciplinary content, this book will appeal to the worldwide organic chemistry and engineering research communities.

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 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.

This book is the first of two volumes providing comprehensive coverage of the fundamental knowledge and technology of composite materials. It covers a variety of design, fabrication and characterization methods as applied to composite materials, particularly focusing on the fiber-reinforcement mechanism and related examples. It is ideal for graduate students, researchers, and professionals in the fields of Materials Science and Engineering, and Mechanical Engineering.

Electron Paramagnetic Resonance (EPR) Volume 21 highlights major developments in this area, with results being set into the context of earlier work and presented as a set of critical yet coherent overviews. The topics covered describe contrasting types of application, ranging from biological areas such as EPR studies of free-radical reactions in biology and medically-related systems, to experimental developments and applications involving EPR imaging, the use of very high fields, and time-resolved methods. Critical and up-to-the-minute reviews of advances involving the design of spin-traps, advances in spin-labelling, paramagnetic centres on solid surfaces, exchange-coupled oligomers, metalloproteins and radicals in flavoenzymes are also included. As EPR continues to find new applications in virtually all areas of modern science, including physics, chemistry, biology and materials science, this series caters not only for experts in the field, but also those wishing to gain a general overview of EPR applications in a given area. Volume 21 cover literature published during 2005 and 2006.

This book reports on the design, synthesis and characterization of new small molecule electron acceptors for polymer solar cells. Starting with a detailed introduction to the science behind polymer solar cells, the author then goes on to review the challenges and advances made in developing non-fullerene acceptors so far. In the main body of the book, the author describes the design principles and synthetic strategy for a new family of acceptors, including detailed synthetic procedures and molecular modeling data used to predict physical properties. An indepth characterization of the photovoltaic performance, with transient absorption spectroscopy (TAS), photo-induced charge extraction, and grazing incidence X-ray diffraction (GIXRD) is also included, and the author uses this data to relate material properties and device performance. This book provides a useful overview for researchers beginning a project in this or related areas.

This is the sixteenth annual volume of Progress in Heterocyclic Chemistry, and covers the literature published during 2003 on most of the important heterocyclic ring systems.
This volume opens with two specialized reviews. The first covers 'Lamellarins: Isolation, activity and synthesis' a significant group of biologically active marine alkaloids and the second discusses 'Radical Additions to Pyridines, Quinolines and Isoquinolines'. The remaining chapters examine the recent literature on the common heterocycles in order of increasing ring size and the heteroatoms present.

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.