Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry PDF Download

Author: Frederik Tielens
Publisher: MDPI
ISBN: 3039361945
Category : Technology & Engineering
Languages : en
Pages : 166

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Book Description
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.

Author: Andrei Honciuc
Publisher: Elsevier
ISBN: 0128210591
Category : Technology & Engineering
Languages : en
Pages : 280

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Book Description
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

Author:
Publisher: Academic Press
ISBN: 0128039310
Category : Technology & Engineering
Languages : en
Pages : 422

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Book Description
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

Author: Paolo Di Sia
Publisher: CRC Press
ISBN: 0429648308
Category : Science
Languages : en
Pages : 171

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Book Description
Nanobiotechnology is a new interdisciplinary science with revolutionary perspectives arising from the fact that at nanosize the behaviour and characteristics of matter change with respect to ordinary macroscopic dimensions. Nanotechnology is a new way for producing and getting materials, structures and devices with greatly improved or completely new properties and functionalities. This book provides an introductory overview of the nanobiotechnology world along with a general technical framework about mathematical modelling through which we today study the phenomena of charge transport at the nanometer level. Although it is not a purely mathematics or physics book, it introduces the basic mathematical and physical notions that are important and necessary for theory and applications in nanobiotechnology. Therefore, it can be considered an extended formulary of basic and advanced concepts. It can be the starting point for discussions and insights and can be used for further developments in mathematical–physical modelling linked to the nanobiotechnology world. The book is dedicated to all those who follow their ideas in life and pursue their choices with determination and firmness, in a free and independent way.

Author: Arne Wittstock
Publisher: Royal Society of Chemistry
ISBN: 184973528X
Category : Technology & Engineering
Languages : en
Pages : 265

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Book Description
High-surface-area materials have recently attracted significant interest due to potential applications in various fields such as electrochemistry and catalysis, gas-phase catalysis, optics, sensors and actuators, energy harvesting and storage. In contrast to classical materials the properties of high-surface-area materials are no longer determined by their bulk, but by their nanoscale architecture. Nanoporous gold (np-Au) represents the fascinating class of mesoporous metals that have been intensively investigated in recent years. The current interest and the increasing number of scientific publications show that np-Au by itself is an outstanding nano-material that justifies a book devoted to all aspects of its properties and applications. The resulting publication is a discussion of this unique nano-material and is an accessible and comprehensive introduction to the field. The book provides a broad, multi-disciplinary platform to learn more about the properties of nanoporous gold from an inter-disciplinary perspective. It starts with an introduction and overview of state-of-the-art applications and techniques characterizing this material and its applications. It then covers the progress in research within the last years. The chapters are in-depth overviews written by the world's leading scientists in the particular field. Each chapter covers one technique or application so that the reader can easily target their favoured topic and will get the latest and state-of-the-art information in the field.

Author:
Publisher: Elsevier
ISBN: 0128098945
Category : Science
Languages : en
Pages : 5276

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Book Description
Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions

Author: Xuan Wang
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110739992
Category : Science
Languages : en
Pages : 713

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Book Description
The modernization of science and technology using nanomaterials will open a new paradigm to meet the increasing energy demand. This book provides an in-depth understanding of theoretical perspectives from molecular and atomic levels. The modern analytical techniques explored provide an understanding of the interactions of particles at interfaces. This book gives a holistic view of materials synthesis, analysis, application, and safe handling.

Author: Christian von Borczyskowski
Publisher: CRC Press
ISBN: 1315340879
Category : Science
Languages : en
Pages : 226

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Book Description
The current state and perspectives in natural and life sciences are strongly linked to the development of novel complex organic-inorganic materials at various levels of organization, including semiconductor quantum dots (QDs) and QD-based nanostructures with unique optical and physico-chemical properties. This book provides a comprehensive description of the morphology and main physico-chemical properties of self-assembled inorganic-dye nanostructures as well as some applications in the field of nanotechnology. It crosses disciplines to examine essential nanoassembly principles of QD interaction with organic molecules, excited state dynamics in nanoobjects, theoretical models, and methodologies. Based on ensemble and single-nanoobject detection, the book quantitatively shows (for the first time on a series of nanoassemblies) that surface-mediated processes (formation of trap states) dictate the probability of several of the most interesting and potentially useful photophysical phenomena (FRET- or non-FRET-induced quenching of QD photoluminescence) observed for colloidal QDs and QD–dye nanoassemblies. Further, nanostructures can be generated by nanolithography and thereafter selectively decorated with dye molecules. A similar approach applies to natural nanosized surface heterogeneities.

Author: Thomas S. Hofer
Publisher: Frontiers Media SA
ISBN: 2889456269
Category :
Languages : en
Pages : 188

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Book Description
The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.

Author: James B. Veliotti
Publisher: Nova Publishers
ISBN: 9781600212642
Category : Science
Languages : en
Pages : 296

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Book Description
This book on solid state chemistry presents studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids. Research areas include: bonding in solids, crystal chemistry, crystal growth mechanisms, diffusion epitaxy, high-pressure processes, magnetic properties of materials, optical characterisation of materials, order-disorder, phase equilibria and transformation mechanisms, reactions at surfaces, statistical mechanics of defect interactions, structural studies and transport phenomena.