Modeling Of Complex Interfaces From Surface Chemistry To Nano Chemistry

Introducing the interdisciplinary field of interface chemistry modelling across a wide range of academic disciplines and industry sectors. Ten original research articles are presented that bridge knowledge acquisition and practical work, providing a starting point for the research and development of applications. The book describes the characterization of interfaces at the nanoscale, using a wide range of key nanomaterials, such as graphene, TiO2, zeolites, semimetals, and organic polymers; and the study of their different physical chemical properties, such as catalysis, adsorption, friction, diffusion, and the characterization of nanocomposites and heterojunctions, with many different industrial applications. The resulting collection of papers is equally relevant for advanced students (senior and graduate) and for engineers and scientists from a variety of different academic backgrounds working in the multidisciplinary field of nanotechnology.

This is the first book to feature interfacial nanochemistry of liquid/liquid interfaces, which is a new boundary field between analytical chemistry, colloid and surface chemistry, electrochemistry, laser spectroscopy, separation engineering, and interfacial organic synthesis. The liquid/liquid interface is a very general subject of interest both to pure and industrial chemists, especially those engaged in research on solvent extraction of metal ion and organic compounds, interfacial synthesis, and micro-scale analysis. This book will give them deep insight into the nature of the liquid/liquid interface and what kind of reactions can take place there.

Containing more than 2600 references and over 550 equations, drawings, tables, photographs, and micrographs, This book describes hierarchical assemblies in biology and biological processes that occur at the nanoscale across membranes and at interfaces. It covers recurrent themes in nanocolloid science, including self-assembly, construction of supramolecular architecture, nanoconfinement and compartmentalization, measurement and control of interfacial forces, novel synthetic materials, and computer simulation. The authors reviews surface forces apparatus measurements of two-dimensional organized ensembles at solid-liquid interfaces.

Chemistry of Functional Materials Surfaces and Interfaces: Fundamentals and Applications gives a descriptive account of interfacial phenomena step-by-step, from simple to complex, to provide readers with a strong foundation of knowledge in interfacial materials chemistry. Many case studies are provided to give real-world examples of problems and their solutions, allowing readers to make the connection between fundamental understanding and applications. Emerging applications in nanomaterials and nanotechnology are also discussed. Throughout the book, the author explains the common interface and surface equations, models, methods, and applications in the creation of functional materials. The goal of Chemistry of Functional Materials Surfaces and Interfaces is to provide readers with the basic understanding of the common tools of surface and interface chemistry for application in materials science and nanotechnology. This book is suitable for researchers and practitioners in the disciplines of materials science and engineering and surface and interface chemistry. Includes numerous real-world examples and case studies throughout Addresses emerging applications of interfacial materials chemistry in nanomaterials and nanotechnology Provides the foundational concepts of surface and interfacial science with models, equation, and methods

Mesoscale Modeling in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides the reader with personal views of authorities in the field. Subjects covered are not limited to the classical chemical engineering disciplines, with contributions connecting chemical engineering to related scientific fields, thus providing new ideas for additional thought. The book balances well developed areas such as process industry, transformation of materials, energy, and environmental issues with areas where applications of chemical engineering are more recent or emerging. Contains reviews by leading authorities in the respective areas Presents Up-to-date reviews of latest techniques in modeling of catalytic processes Includes a mix of US and European authors, as well as academic/industrial/research institute perspectives Contains the critical connections between computation and experimental methods

Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces

Catalysis by Materials with Well-Defined Structures examines the latest developments in the use of model systems in fundamental catalytic science. A team of prominent experts provides authoritative, first-hand information, helping readers better understand heterogeneous catalysis by utilizing model catalysts based on uniformly nanostructured materials. The text addresses topics and issues related to material synthesis, characterization, catalytic reactions, surface chemistry, mechanism, and theoretical modeling, and features a comprehensive review of recent advances in catalytic studies on nanomaterials with well-defined structures, including nanoshaped metals and metal oxides, nanoclusters, and single sites in the areas of heterogeneous thermal catalysis, photocatalysis, and electrocatalysis. Users will find this book to be an invaluable, authoritative source of information for both the surface scientist and the catalysis practitioner Outlines the importance of nanomaterials and their potential as catalysts Provides detailed information on synthesis and characterization of nanomaterials with well-defined structures, relating surface activity to catalytic activity Details how to establish the structure-catalysis relationship and how to reveal the surface chemistry and surface structure of catalysts Offers examples on various in situ characterization instrumental techniques Includes in-depth theoretical modeling utilizing advanced Density Functional Theory (DFT) methods

Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally. * Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials. * This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field. * Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties