Applying Molecular and Materials Modeling
Applying Molecular and Materials Modeling

Author: Phillip R. Westmoreland

Publisher: Springer Science & Business Media

Published: 2013-04-17

Total Pages: 596

ISBN-13: 9401707650

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Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Inorganic Nanoparticles
Inorganic Nanoparticles

Author: Claudia Altavilla

Publisher: CRC Press

Published: 2017-12-19

Total Pages: 885

ISBN-13: 1351833960

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Among the various nanomaterials, inorganic nanoparticles are extremely important in modern technologies. They can be easily and cheaply synthesized and mass produced, and for this reason, they can also be more readily integrated into applications. Inorganic Nanoparticles: Synthesis, Applications, and Perspectives presents an overview of these special materials and explores the myriad ways in which they are used. It addresses a wide range of topics, including: Application of nanoparticles in magnetic storage media Use of metal and oxide nanoparticles to improve performance of oxide thin films as conducting media in commercial gas and vapor sensors Advances in semiconductors for light-emitting devices and other areas related to the energy sector, such as solar energy and energy storage devices (fuel cells, rechargeable batteries, etc.) The expanding role of nanosized particles in the field of catalysis, art conservation, and biomedicine The book’s contributors address the growing global interest in the application of inorganic nanoparticles in various technological sectors. Discussing advances in materials, device fabrication, and large-scale production—all of which are urgently required to reduce global energy demands—they cover innovations in areas such as solid-state lighting, detailing how it still offers higher efficiency but higher costs, compared to conventional lighting. They also address the impact of nanotechnology in the biomedical field, focusing on topics such as quantum dots for bioimaging, nanoparticle-based cancer therapy, drug delivery, antibacterial agents, and more. Fills the informational gap on the wide range of applications for inorganic nanoparticles in areas including biomedicine, electronics, storage media, conservation of cultural heritage, optics, textiles, and cosmetics Assembling work from an array of experts at the top of their respective fields, this book delivers a useful analysis of the vast scope of existing and potential applications for inorganic nanoparticles. Versatile as either a professional research resource or textbook, this effective tool elucidates fundamentals and current advances associated with design, characterization, and application development of this promising and ever-evolving device.

Springer Handbook of Nanomaterials
Springer Handbook of Nanomaterials

Author: Robert Vajtai

Publisher: Springer Science & Business Media

Published: 2013-08-20

Total Pages: 1234

ISBN-13: 364220595X

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The Springer Handbook of Nanomaterials covers the description of materials which have dimension on the "nanoscale". The description of the nanomaterials in this Handbook follows the thorough but concise explanation of the synergy of structure, properties, processing and applications of the given material. The Handbook mainly describes materials in their solid phase; exceptions might be e.g. small sized liquid aerosols or gas bubbles in liquids. The materials are organized by their dimensionality. Zero dimensional structures collect clusters, nanoparticles and quantum dots, one dimensional are nanowires and nanotubes, while two dimensional are represented by thin films and surfaces. The chapters in these larger topics are written on a specific materials and dimensionality combination, e.g. ceramic nanowires. Chapters are authored by well-established and well-known scientists of the particular field. They have measurable part of publications and an important role in establishing new knowledge of the particular field.

Comprehensive Hard Materials
Comprehensive Hard Materials

Author: Daniele Mari

Publisher: Newnes

Published: 2014-02-01

Total Pages: 1809

ISBN-13: 0080965288

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Comprehensive Hard Materials, Three Volume Set deals with the production, uses and properties of the carbides, nitrides and borides of these metals and those of titanium, as well as tools of ceramics, the superhard boron nitrides and diamond and related compounds. Articles include the technologies of powder production (including their precursor materials), milling, granulation, cold and hot compaction, sintering, hot isostatic pressing, hot-pressing, injection moulding, as well as on the coating technologies for refractory metals, hard metals and hard materials. The characterization, testing, quality assurance and applications are also covered. Comprehensive Hard Materials provides meaningful insights on materials at the leading edge of technology. It aids continued research and development of these materials and as such it is a critical information resource to academics and industry professionals facing the technological challenges of the future. Hard materials operate at the leading edge of technology, and continued research and development of such materials is critical to meet the technological challenges of the future. Users of this work can improve their knowledge of basic principles and gain a better understanding of process/structure/property relationships. With the convergence of nanotechnology, coating techniques, and functionally graded materials to the cognitive science of cemented carbides, cermets, advanced ceramics, super-hard materials and composites, it is evident that the full potential of this class of materials is far from exhausted. This work unites these important areas of research and will provide useful insights to users through its extensive cross-referencing and thematic presentation. To link academic to industrial usage of hard materials and vice versa, this work deals with the production, uses and properties of the carbides, nitrides and borides of these metals and those of titanium, as well as tools of ceramics, the superhard boron nitrides and diamond and related compounds.

Virtual Synthesis of Nanosystems by Design
Virtual Synthesis of Nanosystems by Design

Author: Liudmila Pozhar

Publisher: Elsevier

Published: 2015-02-20

Total Pages: 383

ISBN-13: 0123972892

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This is the only book on a novel fundamental method that uses quantum many body theoretical approach to synthesis of nanomaterials by design. This approach allows the first-principle prediction of transport properties of strongly spatially non-uniform systems, such as small QDs and molecules, where currently used DFT-based methods either fail, or have to use empirical parameters. The book discusses modified algorithms that allow mimicking experimental synthesis of novel nanomaterials---to compare the results with the theoretical predictions--and provides already developed electronic templates of sub-nanoscale systems and molecules that can be used as components of larger materials/fluidic systems. - The only publication on quantum many body theoretical approach to synthesis of nano- and sub-nanoscale systems by design. - Novel and existing many-body field theoretical, computational methods are developed and used to realize the theoretical predictions for materials for IR sensors, light sources, information storage and processing, electronics, light harvesting, etc. Novel algorithms for EMD and NEMD molecular simulations of the materials' synthesis processes and charge-spin transport in synthesized systems are developed and described. - Includes the first ever models of Ni-O quantum wires supported by existing experimental data. - All-inclusive analysis of existing experimental data versus the obtained theoretical predictions and nanomaterials templates.

Mathematics and Physics for Nanotechnology
Mathematics and Physics for Nanotechnology

Author: Paolo Di Sia

Publisher: CRC Press

Published: 2019-02-05

Total Pages: 171

ISBN-13: 0429648308

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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.

Emerging Photovoltaic Materials
Emerging Photovoltaic Materials

Author: Santosh K. Kurinec

Publisher: John Wiley & Sons

Published: 2018-12-03

Total Pages: 759

ISBN-13: 1119407680

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This book covers the recent advances in photovoltaics materials and their innovative applications. Many materials science problems are encountered in understanding existing solar cells and the development of more efficient, less costly, and more stable cells. This important and timely book provides a historical overview, but concentrates primarily on the exciting developments in the last decade. It includes organic and perovskite solar cells, photovoltaics in ferroelectric materials, organic-inorganic hybrid perovskite, materials with improved photovoltaic efficiencies as well as the full range of semiconductor materials for solar-to-electricity conversion, from crystalline silicon and amorphous silicon to cadmium telluride, copper indium gallium sulfide selenides, dye sensitized solar cells, organic solar cells, and environmentally-friendly copper zinc tin sulfide selenides.

Characterization of Solid Materials and Heterogeneous Catalysts
Characterization of Solid Materials and Heterogeneous Catalysts

Author: Michel Che

Publisher: John Wiley & Sons

Published: 2012-04-16

Total Pages: 1313

ISBN-13: 3527645330

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This two-volume book provides an overview of physical techniques used to characterize the structure of solid materials, on the one hand, and to investigate the reactivity of their surface, on the other. Therefore this book is a must-have for anyone working in fields related to surface reactivity. Among the latter, and because of its most important industrial impact, catalysis has been used as the directing thread of the book. After the preface and a general introduction to physical techniques by M. Che and J.C. Vedrine, two overviews on physical techniques are presented by G. Ertl and Sir J.M. Thomas for investigating model catalysts and porous catalysts, respectively. The book is organized into four parts: Molecular/Local Spectroscopies, Macroscopic Techniques, Characterization of the Fluid Phase (Gas and/ or Liquid), and Advanced Characterization. Each chapter focuses upon the following important themes: overview of the technique, most important parameters to interpret the experimental data, practical details, applications of the technique, particularly during chemical processes, with its advantages and disadvantages, conclusions.

Nanoalloys
Nanoalloys

Author: Florent Calvo

Publisher: Newnes

Published: 2013-03-12

Total Pages: 433

ISBN-13: 0123946166

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Nanoalloys: From Fundamentals to Emergent Applications presents and discusses the major topics related to nanoalloys at a time when the literature on the subject remains scarce. Particular attention is paid to experimental and theoretical aspects under the form of broad reviews covering the most recent developments. The book is organized into 11 chapters covering the most fundamental aspects of nanoalloys related to their synthesis and characterization, as well as their theoretical study. Aspects related to their thermodynamics and kinetics are covered as well. The coverage then moves to more specific topics, including optics, magnetism and catalysis, and finally to biomedical applications and the technologically relevant issue of self-assembly.With no current single reference source on the subject, the work is invaluable for researchers as the nanoscience field moves swiftly to full monetization. - Encapsulates physical science of structure, properties, size, composition and ordering at nanoscale, aiding synthesis of experimentation and modelling - Multi-expert and interdisciplinary perspectives on growth, synthesis and characterization of bimetallic clusters and particulates supports expansion of your current research activity into applications - Synthesizes concepts and draws links between fundamental metallurgy and cutting edge nanoscience, aiding interdisciplinary research activity