Volume 6 Reviews in Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd This Series Brings together Respected Experts in the Field of Computer-Aided Molecular Research. Computational Chemistry is Increasingly used in Conjunction with Organic, Inorganic, Medicinal, Biological, Physical, and Analytical Chemistry, Biotechnology, Materials Science, and Chemical Physics. This Volume Examines Quantum Chemistry of Solvated Molecules, Molecular Mechanics of Inorganics and Organometallics, Modeling of Polymers, Technology of Massively Parallel Computing, and Productivity of Modeling Software. A Guide to Force Field Parameters and a New Software Compendium Round out This Volume. -From Reviews of the Series The Book Transfers a Working Knowledge of Existing Computational Methods and Programs to an Interested Reader and Potential user. Structural Chemistry It Can Be Recommended for Everyone Who Wants to Learn About the Present State of Development in Computational Chemistry. Angewandte Chemie, International Edition in English

The book introduces fundamentals of 3D printing with light, photoinitiating system for 3D printing as well as resins. Plenty of applications, trends and prospects are also discussed, which make the book an essential reference for both scientists and industrial engineers in the research fields of photochemistry, polymer chemistry, rapid prototyping and photopolymerization.

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron-Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters.

This book offers comprehensive information on the developments and applications of the solid phase microextraction (SPME) technique. The first part of the book briefly introduces readers to the fundamentals of SPME, while subsequent sections describe the applications of SPME technique in detail, including environmental analysis (air, water, soil/sediments), food analysis (volatile/nonvolatile compounds), and bioanalysis (plants, animal tissues, body fluids). The advantages and future challenges of the SPME technique are also discussed. Including recent research advances and further developments of SPME, the book offers a practical reference guide and a valuable resource for researchers and users of SPME techniques. The target audience includes analytical chemists, environmental scientists, biological scientists, material scientists, and analysts, as well as students at universities/institutes in related fields. Dr. Gangfeng Ouyang is a Professor at the School of Chemistry and Chemical Engineering, Sun Yat-sen University, China. Dr. Ruifen Jiang is an Associate Professor at the School of Environment, Jinan University, China.

Although originally invented and employed by physicists, electron paramagnetic resonance (EPR) spectroscopy has proven to be a very efficient technique for studying a wide range of phenomena in many fields, such as chemistry, biochemistry, geology, archaeology, medicine, biotechnology, and environmental sciences. Acknowledging that not all studies require the same level of understanding of this technique, this book thus provides a practical treatise clearly oriented toward applications, which should be useful to students and researchers of various levels and disciplines. In this book, the principles of continuous wave EPR spectroscopy are progressively, but rigorously, introduced, with emphasis on interpretation of the collected spectra. Each chapter is followed by a section highlighting important points for applications, together with exercises solved at the end of the book. A glossary defines the main terms used in the book, and particular topics, whose knowledge is not required for understanding the main text, are developed in appendices for more inquisitive readers.

This book details zeolites, their structures and the parameters that influence their synthesis, providing a new and actual perspective of this field. Following this, the authors show different processes used to synthesize zeolites using residues, natural materials, and other eco-friendly materials such as raw powder glass, clays, aluminum cans, diatomites, rice ashes or coal ashes. Finally, this book gives the reader a wide range of different synthesis methods that they can be applied to several industrial processes.

This book summarizes the main advances in the mechanisms of combustion processes. It focuses on the analysis of kinetic mechanisms of gas combustion processes and experimental investigation into the interrelation of kinetics and gas dynamics in gas combustion. The book is complimentary to the one previously published, The Modes of Gaseous Combustion.

This book is intended to provide a course of infrared spectroscopy for quantitative analysis, covering both bulk matter and surface/interface analyses. Although the technology of Fourier transform infrared (FT-IR) spectroscopy was established many years ago, the full potential of infrared spectroscopy has not been properly recognized, and its intrinsic potential is still put aside. FT-IR has outstandingly useful characteristics, however, represented by the high sensitivity for monolayer analysis, highly reliable quantitativity, and reproducibility, which are quite suitable for surface and interface analysis. Because infrared spectroscopy provides rich chemical information-for example, hydrogen bonding, molecular conformation, orientation, aggregation, and crystallinity-FT-IR should be the first choice of chemical analysis in a laboratory. In this book, various analytical techniques and basic knowledge of infrared spectroscopy are described in a uniform manner. In particular, techniques for quantitative understanding are particularly focused for the reader's convenience.

Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies.

This book explores various aspects of biophysics, from neurobiology to quantum biology and the consciousness of human beings and in the universe. It examines eight different areas of natural intelligence, ranging from time crystals found in chemical biology, to the vibrations and the resonance of proteins, and also discusses hierarchical communication in various biological systems. Written by senior and experts in the field in language that is lucid and easy to understand, it is a valuable reference resource for researchers and practitioners in academia and industry.

This book presents the latest results related to photocatalytic inactivation/killing of microorganisms, which is a promising alternative disinfection method that produces less or even no disinfection byproduct. The book is divided into 13 chapters, which introduce readers to the latest developments in the photocatalytic disinfection of microorganisms, examine essential photocatalytic (PC) and photoelectrocatalytic (PEC) disinfection studies, and forecast and make recommendations for the further development of PC and PEC disinfection. Bringing together contributions by various leading research groups worldwide, it offers a valuable resource for researchers and the industry alike, as well as the general public. Taicheng An, PhD, is Chair Professor and Director at the Institute of Environmental Health and Pollution Control, School of Environmental Science and Engineering, Guangdong University of Technology, Guangzhou, China. Huijun Zhao, PhD, is Chair Professor and Director at the Centre for Clean Environment and Energy & Griffith School of Environment, Griffith University, Australia. Po Keung Wong, PhD, is a Professor at the School of Life Sciences, the Chinese University of Hong Kong, Hong Kong SAR, China.

Advanced membranes-from fundamentals and membrane chemistry to manufacturing and applications

A hands-on reference for practicing professionals, "Advanced Membrane Technology and Applications" covers the fundamental principles and theories of separation and purification by membranes, the important membrane processes and systems, and major industrial applications. It goes far beyond the basics to address the formulation and industrial manufacture of membranes and applications.

This practical guide:

• Includes coverage of all the major types of membranes: ultrafiltration; microfiltration; nanofiltration; reverse osmosis (including the recent high-flux and low-pressure membranes and anti-fouling membranes); membranes for gas separations; and membranes for fuel cell uses
• Addresses six major topics: membranes and applications in water and wastewater; membranes for biotechnology and chemical/biomedical applications; gas separations; membrane contractors and reactors; environmental and energy applications; and membrane materials and characterization
• Includes discussions of important strategic issues and the future of membrane technologyWith chapters contributed by leading experts in their specific areas and a practical focus, this is the definitive reference for professionals in industrial manufacturing and separations and research and development; practitioners in the manufacture and applications of membranes; scientists in water treatment, pharmaceutical, food, and fuel cell processing industries; process engineers; and others. It is also an excellent resource for researchers in industry and academia and graduate students taking courses in separations and membranes and related fields.

This book details the rigorous requirements for refractories designed for aluminium metallurgical processes: reduction, cast house, and anode production. The author describes requirements specific to the properties and structure of refractory materials that differentiate it from materials used for ferrous metallurgy, among others. A comparison is drawn between the properties and structure of refractories and carbon cathode materials from different points of view: from the perspective of physical chemistry and chemical interactions during the metallurgical process and from the aspect of designing reduction pots and furnaces to accommodate the lifetime of metallurgical aggregates that are a part of aluminum refractory processes.

This book explores key parameters, properties and fundamental concepts of electrocatalysis. It also discusses the engineering strategies, current applications in fuel-cells, water-splitting, metal-ion batteries, and fuel generation. This book elucidates entire category viewpoints together with industrial applications. Therefore, all the sections of this book emphasize the recent advances of different types of electrocatalysts, current challenges, and state-of-the-art studies through detailed reviews. This book is the result of commitments by numerous experts in the field from various backgrounds and expertise and appeals to industrialists, researchers, scientists and in addition understudies from various teaches.

This thesis presents the latest developments in new catalytic C-C bond formation methods using easily accessible carboxylate salts through catalytic decarboxylation with good atom economy, and employing the sustainable element iron as the catalyst to directly activate C-H bonds with high step efficiency. In this regard, it explores a mechanistic understanding of the newly discovered decarboxylative couplings and the catalytic reactivity of the iron catalyst with the help of density functional theory calculation. The thesis is divided into two parts, the first of which focuses on the development of a series of previously unexplored, inexpensive carboxylate salts as useful building blocks for the formation of various C-C bonds to access valuable chemicals. In turn, the second part is devoted to several new C-C bond formation methodologies using the most ubiquitous transition metal, iron, as a catalyst, and using the ubiquitous C-H bond as the coupling partner.

This book presents coherent and systematic coverage of the broad and dynamic field of free atom and cluster atom chemistry. The text provides a comprehensive overview of the current literature and describes the mostimportant experimental techniques developed since 1980 including bimetallic clusters/catalysts, carbon clusters (fullerenes) and trapped single atoms. Metal atoms, clusters, and particles are covered in sequence with the Periodic Table.

Advances in Catalysis fills the gap between journal papers and textbooks across the diverse areas of catalysis research. For more than 60 years, this series has dedicated itself to record and present the latest progress in the field of catalysis, providing the scientific community with comprehensive and authoritative reviews. This series is an invaluable and comprehensive resource for chemical engineers and chemists working in the field of catalysis in both academia and industry.

Imaging by Nuclear Magnetic Resonance (NMR) has been established in clinical diagnosis and is conquering materials science with a rapidly expanding number of applications in basic research as well as product and quality control for fluid flow, elastomers, and polymer materials. This book will provide graduate students, scientists and engineers with an introduction to the field. It is the first book on the subject and is likely to become the standard text for years to come.

This book addresses a range of solutions and effective control techniques for Microbial Fuel Cells (MFCs), intended as a response to the increased energy consumption and wastewater production stemming from globalization. It describes the fundamentals of MFCs and control-oriented mathematical models, and provides detailed information on uncertain parameters. Various control techniques like robust control with LMI, adaptive backstepping control, and exact linearization control are developed for different mathematical models. In turn, the book elaborates on the basics of adaptive control, presenting several methods in detail. It also demonstrates how MFCs can be developed at the laboratory level, equipping readers to develop their own MFCs for experimental purposes. In closing, it develops a transfer function model for MFCs by combining a system identification technique and model reference adaptive control techniques. By addressing one of the most promising sources of clean and renewable energy, this book provides a viable solution for meeting the world's increasing energy demands.