Computational Modeling Of Inorganic Nanomaterials
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Computational Modeling Of Inorganic Nanomaterials
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Author : Stefan T. Bromley
language : en
Publisher: CRC Press
Release Date : 2016-04-06
Computational Modeling Of Inorganic Nanomaterials written by Stefan T. Bromley and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-06 with Science categories.
Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems. Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry. Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development.
Photoactive Inorganic Nanoparticles
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Author : Julia Pérez Prieto
language : en
Publisher: Elsevier
Release Date : 2019-03-09
Photoactive Inorganic Nanoparticles written by Julia Pérez Prieto and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-09 with Technology & Engineering categories.
Nanoparticles are usually designed for specific applications and selection of the most convenient capping can be a complex task, but is crucial for successful design. In this volume, the authors discuss the selection of functional cappings to coat nanoparticles in a range of different applications. The opening chapter provides an understanding of basic aspects of surface chemistry at the nanoscale. Each following chapter covers a particular kind of capping, beginning with a basic introduction and describing characteristics such as structure, functionality, solubility, (photo)physics, and toxicity. Special emphasis is placed on how important these specific features are in the preparation of smart nanomaterials. In-depth explanations and examples are then presented, highlighting the latest results and cutting-edge research carried out with the selected capping according to the kind of nanoparticle employed (such as rare-earth doped, semiconducting, and metallic). An additional chapter focusses on computational techniques for modelling nanosurfaces. Photoactive Inorganic Nanoparticles: Surface Composition and its Role in Nanosystem Functionality will be a valuable working resource for graduate students, researchers, and industry R&D professionals working in the field of applied nanomaterials. Aids selection of the best functional cappings for particular applications Covers a broad range of application areas, including medical, biological and materials science Provides material on computational techniques for modeling nanosurfaces
Computational Modelling Of Nanomaterials
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Author : Panagiotis Grammatikopoulos
language : en
Publisher: Elsevier
Release Date : 2020-09-30
Computational Modelling Of Nanomaterials written by Panagiotis Grammatikopoulos and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-30 with Technology & Engineering categories.
Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Theoretical Modeling Of Inorganic Nanostructures
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Author : R. A. Evarestov
language : en
Publisher: Springer Nature
Release Date : 2020-06-10
Theoretical Modeling Of Inorganic Nanostructures written by R. A. Evarestov and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-10 with Science categories.
This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.
Computational Modelling Of Nanoparticles
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Author : Stefan T. Bromley
language : en
Publisher: Elsevier
Release Date : 2018-09-12
Computational Modelling Of Nanoparticles written by Stefan T. Bromley and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-09-12 with Science categories.
Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications
Computational Modeling Of Nanomaterials For Biomedical Applications
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Author : Alexey V. Verkhovtsev
language : de
Publisher:
Release Date : 2016
Computational Modeling Of Nanomaterials For Biomedical Applications written by Alexey V. Verkhovtsev and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Computational Nanotechnology
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Author : Sarhan M. Musa
language : en
Publisher: CRC Press
Release Date : 2018-09-03
Computational Nanotechnology written by Sarhan M. Musa and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-09-03 with Science categories.
Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB® provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology—including engineering, physics, chemistry, biology, and medicine—this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.
Computational Nanotoxicology
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Author : Agnieszka Gajewicz
language : en
Publisher:
Release Date : 2019-12-26
Computational Nanotoxicology written by Agnieszka Gajewicz and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-26 with Nanomedicine categories.
The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials has attracted great interest because the application of these methods enables us to fill existing experimental data gaps. However, considering the high degree of complexity and multifunctionality of engineered nanoparticles, computational methods originally developed for regular (i.e., classic) chemicals cannot always be applied explicitly in nanotoxicology. Thus, the main idea of this book is to discuss the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. The book focuses on methodology. Among various in silico techniques, special attention is given to (i) computational chemistry (quantum mechanics, semi-empirical methods, density functional theory, molecular mechanics, molecular dynamics); (ii) nanochemoinformatic methods (quantitative structure-activity relationship modeling, grouping, read-across); and (iii) nanobioinformatic methods (genomics, transcriptomics, proteomics, metabolomics).
Trends In Computational Nanomechanics
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Author : Traian Dumitrica
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-03-14
Trends In Computational Nanomechanics written by Traian Dumitrica and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-03-14 with Technology & Engineering categories.
Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.
Synthesis Of Inorganic Nanomaterials
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Author : Sneha Mohan
language : en
Publisher: Woodhead Publishing
Release Date : 2018-06-29
Synthesis Of Inorganic Nanomaterials written by Sneha Mohan and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-29 with Technology & Engineering categories.
Synthesis of Inorganic Nanomaterials: Advances and Key Technologies discusses the latest advancements in the synthesis of various types of nanomaterials. The book's main objective is to provide a comprehensive review regarding the latest advances in synthesis protocols that includes up-to-date data records on the synthesis of all kinds of inorganic nanostructures using various physical and chemical methods. The synthesis of all important nanomaterials, such as carbon nanostructures, Core-shell Quantum dots, Metal and metal oxide nanostructures, Nanoferrites, polymer nanostructures, nanofibers, and smart nanomaterials are discussed, making this a one-stop reference resource on research accomplishments in this area. Leading researchers from industry, academia, government and private research institutions across the globe have contributed to the book. Academics, researchers, scientists, engineers and students working in the field of polymer nanocomposites will benefit from its solutions for material problems. Provides an up-to-date data record on the synthesis of all kinds of organic and inorganic nanostructures using various physical and chemical methods Presents the latest advances in synthesis protocols Includes the latest techniques used in the physical and chemical characterization of nanomaterials Covers the characterization of all the important materials groups, such as carbon nanostructures, core-shell quantum dots, metal and metal oxide nanostructures, Nano ferrites, polymer nanostructures and nanofibers