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Computational Modelling Of Nanomaterials

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Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials Book
Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
Release : 2020-09-30
ISBN : 0128214988
Language : En, Es, Fr & De

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Book Description :

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

Computational Modeling of Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials Book
Author : Stefan T. Bromley,Martijn A. Zwijnenburg
Publisher : CRC Press
Release : 2021-03-31
ISBN : 9780367783044
Language : En, Es, Fr & De

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Book Description :

This volume provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. It 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 electrica

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles Book
Author : Stefan T. Bromley,Scott M. Woodley
Publisher : Elsevier
Release : 2018-09-12
ISBN : 0081022751
Language : En, Es, Fr & De

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Book Description :

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 Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials Book
Author : Stefan T. Bromley,Martijn A. Zwijnenburg
Publisher : CRC Press
Release : 2016-04-06
ISBN : 1466576448
Language : En, Es, Fr & De

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Book Description :

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.

Nanomaterials for Electrochemical Energy Storage

Nanomaterials for Electrochemical Energy Storage Book
Author : Rinaldo Raccichini,Ulderico Ulissi
Publisher : Elsevier
Release : 2021-12-01
ISBN : 0128214368
Language : En, Es, Fr & De

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Book Description :

Nanomaterials for Electrochemical Energy Storage: Challenges and Opportunities, Volume Nineteen provides an objective, realistic overview on the use of nanomaterials for various rechargeable electrochemical energy storage systems. It delivers a clear message on opportunities and critical aspects for the application of nanomaterials in currently available commercial devices (i.e., lithium-ion, supercapacitors, lithium-ion capacitors) and in the most promising battery technologies (e.g., lithium-sulphur, sodium-ion, metal-air, multivalent-ion batteries, dual-ion). In addition, it covers the use of nanomaterials on two of the most promising research pathways, specifically solid electrolytes and nanostructured alkali metal interfaces. Finally, the book outlines future use scenarios in developed and industrial applications. Nanomaterials have been considered as the “holy grail of electrochemical energy storage during recent decades. Compounds and composites made of nanomaterials have opened unexpected research avenues, allowing entirely new classes of materials to be explored. Covers the major nanomaterials classes used for electrochemical energy storage devices Assesses the major challenges of using nanomaterials for energy storage Shows how the use of nanomaterials can lead to lower cost and more efficient energy storage products and devices

Molecular Modelling and Synthesis of Nanomaterials

Molecular Modelling and Synthesis of Nanomaterials Book
Author : Ihsan Boustani
Publisher : Springer Nature
Release : 2020-07-14
ISBN : 3030327264
Language : En, Es, Fr & De

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Book Description :

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.

IUTAM Symposium on Modelling Nanomaterials and Nanosystems

IUTAM Symposium on Modelling Nanomaterials and Nanosystems Book
Author : R. Pyrz,Jens C. Rauhe
Publisher : Springer Science & Business Media
Release : 2008-12-21
ISBN : 1402095570
Language : En, Es, Fr & De

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Book Description :

Recent interest in nanotechnology is challenging the community to analyse, develop and design nanometer to micrometer-sized devices for applications in new generations of computer, electronics, photonics and drug delivery systems. To successfully design and fabricate novel nanomaterials and nanosystems, we must necessarily bridge the gap in our understanding of mechanical properties and processes at length scales ranging from 100 nanometers (where atomistic simulations are currently possible) to a micron (where continuum mechanics is experimentally validated). For this purpose the difficulties and complexity originate in the substantial differences in philosophy and viewpoints between conventional continuum mechanics and quantum theories. The challenge lies in how to establish the relationship between a continuum mechanical system and its atomistic counterpart in order to define continuum variables that are calculable within an atomic system.

Computational Modelling of Electron Irradiation Induced Effects in Carbon Nanomaterials

Computational Modelling of Electron Irradiation Induced Effects in Carbon Nanomaterials Book
Author : Adriano Santana Sanchez
Publisher : Unknown
Release : 2014
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Computational Modelling of Electron Irradiation Induced Effects in Carbon Nanomaterials book written by Adriano Santana Sanchez, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Modeling Characterization and Production of Nanomaterials

Modeling  Characterization and Production of Nanomaterials Book
Author : V Tewary,Y Zhang
Publisher : Elsevier
Release : 2015-03-17
ISBN : 1782422358
Language : En, Es, Fr & De

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Book Description :

Nano-scale materials have unique electronic, optical, and chemical properties which make them attractive for a new generation of devices. Part one of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics and Energy Applications covers modeling techniques incorporating quantum mechanical effects to simulate nanomaterials and devices, such as multiscale modeling and density functional theory. Part two describes the characterization of nanomaterials using diffraction techniques and Raman spectroscopy. Part three looks at the structure and properties of nanomaterials, including their optical properties and atomic behaviour. Part four explores nanofabrication and nanodevices, including the growth of graphene, GaN-based nanorod heterostructures and colloidal quantum dots for applications in nanophotonics and metallic nanoparticles for catalysis applications. Comprehensive coverage of the close connection between modeling and experimental methods for studying a wide range of nanomaterials and nanostructures Focus on practical applications and industry needs, supported by a solid outlining of theoretical background Draws on the expertise of leading researchers in the field of nanomaterials from around the world

Semiconductor Nanodevices

Semiconductor Nanodevices Book
Author : David Ritchie
Publisher : Elsevier
Release : 2021-10-24
ISBN : 0128220848
Language : En, Es, Fr & De

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Book Description :

Semiconductor Nanodevices: Physics, Technology and Applications opens with a section describing the fundamental technical and scientific background to the recent research covered in the subsequent chapters. This provides a suitable background for graduate students. This section covers firstly sample fabrication and characterization techniques. The growth techniques, primarily Molecular Beam epitaxy and Metal Organic Chemical Vapour Deposition are used for the growth of high purity epitaxial materials. There is also an emphasis on self-assembled growth of quantum dots and nanowires. This is followed by a description of device fabrication techniques commonly used including optical and e-beam lithography, along with etching (wet and dry) used for the fabrication of mesas as well as ohmic contacts and gate contacts etc. Next comes a description of structural characterisation techniques. Finally, low-temperature electrical and optical measurement techniques is described. Individual chapters review important recent advances in a range of different areas relating to semiconductor nanodevices. These include specific fabrication details for the structures described as well as a discussion of the physics accessible using these structures and devices. It is an important reference source for materials scientists and engineers who want to learn more about how semiconductor-based nanodevices are being used in a range of industry sectors. Explores the major industrial applications of semiconductor nanodevices Explains fabrication techniques for the production of semiconductor nanodevices Assesses the challenges for the mass production of semiconductor nanodevices

Energy Landscapes of Nanoscale Systems

Energy Landscapes of Nanoscale Systems Book
Author : David J. Wales
Publisher : Elsevier
Release : 2022-06-15
ISBN : 0323852858
Language : En, Es, Fr & De

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Book Description :

Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge transfer that is a key strength of the energy landscape approach. To reflect the breadth of this field, contributions include applications for clusters, biomolecules, crystal structure prediction and glassy materials. Chapters highlighting new methodologies, especially enhanced sampling techniques are included. In particular, the development and application of global optimization for structure prediction, methods for treating broken ergodicity on multifunnel landscapes, and treatment of rare event dynamics that reflect the state-of-the-art are featured. This book is an important reference source for materials scientists and energy engineers who want to understand more about how nanotechnology applies to the energy landscape approach. This volume is dedicated to Prof. Roy L. Johnston, who was formerly Co-Editor of the Frontiers of Nanoscience series, and who passed away in 2019. Outlines applications and advances in theory and simulation of energy systems at the nanoscale Explores how the energy landscapes approach is being applied to nanoscale materials Assesses major challenges in applying nanomaterials for energy applications on an industrial scale

Modelling the Toxicity of Nanoparticles

Modelling the Toxicity of Nanoparticles Book
Author : Lang Tran,Miguel A. Bañares,Robert Rallo
Publisher : Springer
Release : 2017-02-06
ISBN : 3319477544
Language : En, Es, Fr & De

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Book Description :

In today’s nanotechnology and pharmaceutical research, alternative toxicology testing methods are crucial for ethically and commercially sound practice. This book provides practical guidelines on how to develop and validate quantitative nanostructure-toxicity relationship (QNTR) models, which are ideal for rapidly exploring the effects of a large number of variables in complex scenarios. Through contributions by academic, industrial, and governmental experts, Modelling the Toxicity of Nanoparticles delivers clear instruction on these methods and their integration and use in risk assessment. Specific topics include the physico-chemical characteristics of engineered nanoparticles, nanoparticle interactions, in vivo nanoparticle processing, and more. A much-needed practical guide, Modelling the Toxicity of Nanoparticles is a key text for researchers as well as government and industry regulators.

Nanoscale Electrochemistry

Nanoscale Electrochemistry Book
Author : Andrew J. Wain,Edmund J. F. Dickinson
Publisher : Elsevier
Release : 2021-09-14
ISBN : 0128200561
Language : En, Es, Fr & De

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Book Description :

Nanoscale Electrochemistry focuses on challenges and advances in electrochemical nanoscience at solid–liquid interfaces, highlighting the most prominent developments of the last decade. Nanotechnology has had a tremendous effect on the multidisciplinary field of electrochemistry, yielding new fundamental insights that have broadened our understanding of interfacial processes and stimulating new and diverse applications. The book begins with a tutorial chapter to introduce the principles of nanoscale electrochemical systems and emphasize their unique behavior compared with their macro/microscopic counterparts. Building on this, the following three chapters present analytical applications, such as sensing and electrochemical imaging, that are familiar to the traditional electrochemist but whose extension to the nanoscale is nontrivial and reveals new chemical information. The subsequent three chapters present exciting new electrochemical methodologies that are specific to the nanoscale, including "single entity"-based methods and surface-enhanced electrochemical spectroscopy. These techniques, now sufficiently mature for exposition, have paved the way for major developments in our understanding of solid–liquid interfaces and continue to push electrochemical analysis toward atomic-length scales. The final three chapters address the rich overlap between electrochemistry and nanomaterials science, highlighting notable applications in energy conversion and storage. This is an important reference for both academic and industrial researchers who are seeking to learn more about how nanoscale electrochemistry has developed in recent years. Outlines the major applications of nanoscale electrochemistry in energy storage, spectroscopy and biology Summarizes the major principles of nanoscale electrochemical systems, exploring how they differ from similar system types Discusses the major challenges of electrochemical analysis at the nanoscale

Advances in Nanotechnology Research and Application 2012 Edition

Advances in Nanotechnology Research and Application  2012 Edition Book
Author : Anonim
Publisher : ScholarlyEditions
Release : 2012-12-26
ISBN : 1464990468
Language : En, Es, Fr & De

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Book Description :

Advances in Nanotechnology Research and Application / 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Nanotechnology. The editors have built Advances in Nanotechnology Research and Application / 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Nanotechnology in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Advances in Nanotechnology Research and Application / 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.

Computational Intelligence and Big Data Analytics

Computational Intelligence and Big Data Analytics Book
Author : Ch. Satyanarayana,Kunjam Nageswara Rao,Richard G. Bush
Publisher : Springer
Release : 2018-09-08
ISBN : 9811305447
Language : En, Es, Fr & De

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Book Description :

This book highlights major issues related to big data analysis using computational intelligence techniques, mostly interdisciplinary in nature. It comprises chapters on computational intelligence technologies, such as neural networks and learning algorithms, evolutionary computation, fuzzy systems and other emerging techniques in data science and big data, ranging from methodologies, theory and algorithms for handling big data, to their applications in bioinformatics and related disciplines. The book describes the latest solutions, scientific results and methods in solving intriguing problems in the fields of big data analytics, intelligent agents and computational intelligence. It reflects the state of the art research in the field and novel applications of new processing techniques in computer science. This book is useful to both doctoral students and researchers from computer science and engineering fields and bioinformatics related domains.

Materials Modelling Using Density Functional Theory

Materials Modelling Using Density Functional Theory Book
Author : Feliciano Giustino
Publisher : Oxford University Press
Release : 2014
ISBN : 0199662436
Language : En, Es, Fr & De

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Book Description :

The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with stunning accuracy.

Computational Approaches in Biomedical Nano Engineering

Computational Approaches in Biomedical Nano Engineering Book
Author : Ayesha Sohail,Zhiwu Li
Publisher : John Wiley & Sons
Release : 2019-01-14
ISBN : 3527344713
Language : En, Es, Fr & De

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Book Description :

This book comprehensively and systematically treats modern understanding of the Nano-Bio-Technology and its therapeutic applications. The contents range from the nanomedicine, imaging, targeted therapeutic applications, experimental results along with modelling approaches. It will provide the readers with fundamentals on computational and modelling aspects of advanced nano-materials and nano-technology specifically in the field of biomedicine, and also provide the readers with inspirations for new development of diagnostic imaging and targeted therapeutic applications.

Nanomedicine

Nanomedicine Book
Author : Yi Ge,Songjun Li,Shenqi Wang,Richard Moore
Publisher : Springer
Release : 2014-12-01
ISBN : 1461421403
Language : En, Es, Fr & De

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Book Description :

Increasing demand for and awareness of the applications of nanotechnology in medicine has resulted in the emergence of a new fast-growing multidisciplinary area - nanomedicine. This book offers comprehensive knowledge of and diverse perspectives on nanomedicine through two independent volumes. It aims to bridge the gap between nanotechnology and medicine through contributions by world-renowned experts from wide range of backgrounds including academia, industry, professional consultancy, and government agencies. Each contribution integrates knowledge from a wide range of areas to present the fundamentals of new applications and products of nanomedicine, as well as an outlook for the future. This book can well serve as a reference and guide for students, academics, researchers, scientists, engineers, clinicians, government researchers, and healthcare professionals.

Adverse Effects of Engineered Nanomaterials

Adverse Effects of Engineered Nanomaterials Book
Author : Bengt Fadeel,Antonio Pietroiusti,Anna A. Shvedova
Publisher : Academic Press
Release : 2017-02-14
ISBN : 0128094907
Language : En, Es, Fr & De

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Book Description :

Adverse Effects of Engineered Nanomaterials: Exposure, Toxicology, and Impact on Human Health, Second Edition, provides a systematic evaluation of representative engineered nanomaterials (ENM) of high volume production and their high economic importance. Each class of nanomaterials discussed includes information on what scientists, industry, regulatory agencies, and the general public need to know about nanosafety. Written by leading international experts in nanotoxicology and nanomedicine, this book gives a comprehensive view of the health impact of ENM, focusing on their potential adverse effects in exposed workers, consumers, and patients. All chapters have been updated with new sections on the endocrine system and other organ systems. In addition, other newly added sections include introductory chapters on the physio-chemical characterization of nanomaterials and interactions between nanomaterials and biological systems, as well as a new chapter that explores risk assessment and management of nanomaterials. This book fills an important need in terms of bridging the gap between experimental findings and human exposure to ENM, also detailing the clinical and pathological consequences of such exposure in the human population. Uses a schematic, non-exhaustive approach to summarizes the most important research data in this field Discusses the health implications of experimental data in nanotoxicology Presents a completely revised edition that focuses on the human health impacts of engineered nanomaterials, including many organ-specific chapters

Nanomaterials in Advanced Batteries and Supercapacitors

Nanomaterials in Advanced Batteries and Supercapacitors Book
Author : Kenneth I. Ozoemena,Shaowei Chen
Publisher : Springer
Release : 2016-07-18
ISBN : 3319260820
Language : En, Es, Fr & De

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Book Description :

This book provides an authoritative source of information on the use of nanomaterials to enhance the performance of existing electrochemical energy storage systems and the manners in which new such systems are being made possible. The book covers the state of the art of the design, preparation, and engineering of nanoscale functional materials as effective catalysts and as electrodes for electrochemical energy storage and mechanistic investigation of electrode reactions. It also provides perspectives and challenges for future research. A related book by the same editors is: Nanomaterials for Fuel Cell Catalysis.