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Foundations of Molecular Modeling and Simulation
This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.
Metal-Organic Frameworks
Metal-organic frameworks represent a new class of materials that may solve the hydrogen storage problem associated with hydrogen-fueled vehicles. In this first definitive guide to metal-organic framework chemistry, author L. MacGillivray addresses state-of-art developments in this promising technology for alternative fuels. Providing professors, graduate and undergraduate students, structural chemists, physical chemists, and chemical engineers with a historical perspective, as well as the most up-to-date developments by leading experts, Metal-Organic Frameworks examines structure, symmetry, supramolecular chemistry, surface engineering, metal-organometallic frameworks, properties, and reactions.
Molecular Networking
The book builds on the analogy between social groups and assemblies of molecules to introduce the concepts of statistical mechanics, machine learning and data science. Applying a data analytics approach to molecular systems, we show how individual (molecular) features and interactions between molecules, or "communication" processes, allow for the prediction of properties and collective behavior of molecular systems - just as polling and social networking shed light on the behavior of social groups. Applications to systems at the cutting-edge of research for biological, environmental, and energy applications are also presented. Key features: Draws on a data analytics approach of molecular systems. Covers hot topics such as artificial intelligence and machine learning of molecular trends. Contains applications to systems at the cutting-edge of research for biological, environmental and energy applications. Discusses molecular simulation and links with other important, emerging techniques and trends in computational sciences and society. Authors have a well-established track record and reputation in the field.
A Research Agenda for Transforming Separation Science
Separation science plays a critical role in maintaining our standard of living and quality of life. Many industrial processes and general necessities such as chemicals, medicines, clean water, safe food, and energy sources rely on chemical separations. However, the process of chemical separations is often overlooked during product development and this has led to inefficiency, unnecessary waste, and lack of consensus among chemists and engineers. A reevaluation of system design, establishment of standards, and an increased focus on the advancement of separation science are imperative in supporting increased efficiency, continued U.S. manufacturing competitiveness, and public welfare. A Resear...
Nanotechnology for the Energy Challenge
Unique in providing an overview of the subject on the scientific level, this book presents the current state of the art with regard to different aspects of sustainable energy production and its efficient storage. The broad scope ranges from nanomaterials for energy production, via fuel cells and nanostructured materials for fuel production, right up to supercapacitors and climate change. Edited by a rising star within the community, this is an invaluable work on a hot topic for materials scientists, solid state, surface and physical chemists, as well as those chemists working in industry and chemical engineers.
Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis
The catalytic epoxidation of olefins plays an important role in the industrial production of several commodity compounds, as well as in the synthesis of many intermediates, fine chemicals, and pharmaceuticals. The scale of production ranges from millions of tons per year to a few grams per year. The diversity of catalysts is large and encompasses all the known categories of catalyst type: homogeneous, heterogeneous, and biological. This book summarizes the current status in these fields concentrating on rates, kinetics, and reaction mechanisms, but also covers broad topics including modeling, computational simulation, process concepts, spectroscopy and new catalyst development. The similarities and distinctions between the different reaction systems are compared, and the latest advances are described. - Comprehensive listing of epoxide products - Broad comparison of turnover frequencies of homogeneous, hetergeneous, main-group, biomimetic and biological catalysts - Analysis of the general strengths and weaknesses of varied catalytic systems - Detailed description of the mechanisms of reaction for classical and emerging catalysts
Advanced Functional Metal-Organic Frameworks
Due to the structural flexibility, large surface area, tailorable pore size and functional tenability, metal-organic frameworks (MOFs) can lead to materials with unique properties. This book covers the fundamental aspects of MOFs, their synthesis and modification, including their potential applications in different domains. The major focus is on applications including chemical, biosensors, catalysis, drug delivery, supercapacitors, energy storage, magnetics and their future perspectives. The volume: Covers all aspects related to metal-organic frameworks (MOFs), including characterization, modification, applications and associated challenges Illustrates designing and synthetic strategies for MOFs Describes MOFs for gas adsorption, separation and purification, and their role in heterogeneous catalysis Covers sensing of different types of noxious substances in the aqueous environment Includes concepts of molecular magnetism, tunable magnetic properties and future aspects This book is aimed at graduate students, and researchers in material science, coordination and industrial chemistry, chemical and environmental engineering and clean technologies.
Characterization of Porous Solids VII
The 7th International Symposium on the Characterization of Porous Solids (COPS-VII) was held in the Congress Centre in Aix-en-Provence between the 25th-28th May 2005. The symposium covered recent results of fundamental and applied research on the characterization of porous solids. Papers relating to characterization methods such as gas adsorption and liquid porosimetry, X-ray techniques and microscopic measurements as well as the corresponding molecular modelling methods were given. These characterization methods were shown to be applied to all types of porous solids such as clays, carbons, ordered mesoporous materials, porous glasses, oxides, zeolites and metal organic frameworks. * 36 oral presentations and 166 posters and around 230 guests from 27 countries. * A large part of this symposium was devoted to the use computational methods to characterise porous solids
Environmental Catalysis
The study of environmental interfaces and environmental catalysis is central to finding more effective solutions to air pollution and in understanding of how pollution impacts the natural environment. Encompassing concepts, techniques, and methods, Environmental Catalysis provides a mix of theory, computation, analysis, and synthesis to support the
Multifunctional Inorganic Nanomaterials for Energy Applications
Multifunctional Inorganic Nanomaterials for Energy Applications provides deep insight into the role of multifunctional nanomaterials in the field of energy and power generation applications. It mainly focuses on the synthesis, fabrication, design, development, and optimization of novel functional inorganic nanomaterials for energy storage and saving devices. It also covers studies of inorganic electrode materials for supercapacitors, membranes for batteries and fuel cells, and materials for display systems and energy generation. Features: Explores computational and experimental methods of preparing inorganic nanomaterials and their multifunctional applications Includes synthesis and performance analysis of various functional nanomaterials for energy storage and saving applications Reviews current research directions and latest developments in the field of energy materials Discusses importance of computational techniques in designing novel nanomaterials Highlights importance of multifunctional applications of nanomaterials in the energy sector This book is aimed at graduate students and researchers in materials science, electrical engineering, and nanomaterials.
