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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 stru

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

Theoretical Modeling Of Inorganic Nanostructures

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Author : R.A. Evarestov
language : en
Publisher: Springer
Release Date : 2015-01-23

Theoretical Modeling Of Inorganic Nanostructures written by R.A. Evarestov and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-01-23 with Science categories.

This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

Photoactive Inorganic Nanoparticles

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Author : Julia Pérez Prieto
language : en
Publisher: Elsevier
Release Date : 2019-03-13

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 2019-03-13 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.

Photoactive Inorganic Nanoparticles

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Author : Julia Pérez Prieto
language : en
Publisher: Elsevier
Release Date : 2019-03-09

Flame Retardant Polymeric Materials

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Author : Yuan Hu
language : en
Publisher: CRC Press
Release Date : 2019-08-22

Flame Retardant Polymeric Materials written by Yuan Hu and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-22 with Science categories.

Flame Retardant Polymeric Materials provides a comprehensive and up-to-date overview of the field, from basic properties and mechanisms of action for flame retardants to emerging methods, materials, and industrial applications. With over 120 black and white images, Hu and Wang cover the latest in the development of novel polymer nanocomposites such as graphene, CNTs, LDHs, POSS, and techniques such as layer-by-layer assembly. These expert authors also include discussions on the important flame-retardant systems based on phosphorus, silicon, and boron. In doing so, they highlight the use of flame-retardants in varying industries, for example, construction, textiles, and aviation. This comprehensive handbook is an essential read for students and academics of physics with a particular interest in flame-retardant materials. It would also be recommended for professionals within the materials science and engineering fields.

Fundamentals Of Ceramics

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Author : Michel Barsoum
language : en
Publisher: CRC Press
Release Date : 2019-12-12

Fundamentals Of Ceramics written by Michel Barsoum and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-12 with Science categories.

Fundamentals of Ceramics presents readers with an exceptionally clear and comprehensive introduction to ceramic science. This Second Edition updates problems and adds more worked examples, as well as adding new chapter sections on Computational Materials Science and Case Studies. The Computational Materials Science sections describe how today density functional theory and molecular dynamics calculations can shed valuable light on properties, especially ones that are not easy to measure or visualize otherwise such as surface energies, elastic constants, point defect energies, phonon modes, etc. The Case Studies sections focus more on applications, such as solid oxide fuel cells, optical fibers, alumina forming materials, ultra-strong and thin glasses, glass-ceramics, strong and tough ceramics, fiber-reinforced ceramic matrix composites, thermal barrier coatings, the space shuttle tiles, electrochemical impedance spectroscopy, two-dimensional solids, field-assisted and microwave sintering, colossal magnetoresistance, among others.

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

Molecular Modelling And Synthesis Of Nanomaterials

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Author : Ihsan Boustani
language : en
Publisher: Springer Nature
Release Date : 2020-07-14

Molecular Modelling And Synthesis Of Nanomaterials written by Ihsan Boustani and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-14 with Technology & Engineering categories.

This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.

Nanotoxicology

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Author : Vineet Kumar
language : en
Publisher: CRC Press
Release Date : 2018-03-12

Nanotoxicology written by Vineet Kumar and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-12 with Medical categories.

As the application of nanotechnology in the myriad disciplines of science and engineering--from agriculture, pharmaceuticals, material science, and biotechnology to sensors, electronics, and mechanical and electrical engineering--brings benefits it also can produce serious threats to human health and the environment that must be evaluated. The unique properties of nanomaterials make them different from their bulk counterparts. In addition to such unique properties, the nanometric size of nanomaterials can invite some detrimental effects on the health and well-being of living organisms and the environment. Thus, it is important to distinguish nanomaterials with such ill effects from nanomaterials with no or minimum toxicity. Nanotoxicology: Toxicity Evaluation, Risk Assessment and Management covers issues such as the basic principles of nanotoxicity, methods used for nanotoxicity evaluation, risk assessment and its management for nanomaterial toxicity with a focus on current trends, limitations, challenges, and future directions of nanotoxicity evaluation. Various experts from different countries discuss these issues in detail in this book. This will be helpful to researchers, educators, and students who are interested in research opportunities for avoiding the environmental and health hazards of nanomaterials. This book will also be useful for industrial practitioners, policy makers, and other professionals in the fields of toxicology, medicine, pharmacology, food, drugs, and other regulatory sciences.

Computational Modeling Of Inorganic Nanomaterials

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