Download Computational Modelling of Nanomaterials Ebook PDF

Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials
A Book

by Panagiotis Grammatikopoulos

  • Publisher : Elsevier
  • Release : 2020-10-01
  • Pages : 244
  • ISBN : 0128214988
  • Language : En, Es, Fr & De
GET BOOK

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 Modelling of Nanoparticles

Computational Modelling of Nanoparticles
A Book

by Stefan T. Bromley,Scott M. Woodley

  • Publisher : Elsevier
  • Release : 2018-09-12
  • Pages : 351
  • ISBN : 0081022751
  • Language : En, Es, Fr & De
GET BOOK

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
A Book

by Stefan T. Bromley,Martijn A. Zwijnenburg

  • Publisher : CRC Press
  • Release : 2016-04-06
  • Pages : 423
  • ISBN : 1466576448
  • Language : En, Es, Fr & De
GET BOOK

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.

Computational Nanotechnology

Computational Nanotechnology
Modeling and Applications with MATLAB®

by Sarhan M. Musa

  • Publisher : CRC Press
  • Release : 2018-09-03
  • Pages : 537
  • ISBN : 1351833456
  • Language : En, Es, Fr & De
GET BOOK

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 Finite Element Methods in Nanotechnology

Computational Finite Element Methods in Nanotechnology
A Book

by Sarhan M. Musa

  • Publisher : CRC Press
  • Release : 2017-12-19
  • Pages : 640
  • ISBN : 135183259X
  • Language : En, Es, Fr & De
GET BOOK

Computational Finite Element Methods in Nanotechnology demonstrates the capabilities of finite element methods in nanotechnology for a range of fields. Bringing together contributions from researchers around the world, it covers key concepts as well as cutting-edge research and applications to inspire new developments and future interdisciplinary research. In particular, it emphasizes the importance of finite element methods (FEMs) for computational tools in the development of efficient nanoscale systems. The book explores a variety of topics, including: A novel FE-based thermo-electrical-mechanical-coupled model to study mechanical stress, temperature, and electric fields in nano- and microelectronics The integration of distributed element, lumped element, and system-level methods for the design, modeling, and simulation of nano- and micro-electromechanical systems (N/MEMS) Challenges in the simulation of nanorobotic systems and macro-dimensions The simulation of structures and processes such as dislocations, growth of epitaxial films, and precipitation Modeling of self-positioning nanostructures, nanocomposites, and carbon nanotubes and their composites Progress in using FEM to analyze the electric field formed in needleless electrospinning How molecular dynamic (MD) simulations can be integrated into the FEM Applications of finite element analysis in nanomaterials and systems used in medicine, dentistry, biotechnology, and other areas The book includes numerous examples and case studies, as well as recent applications of microscale and nanoscale modeling systems with FEMs using COMSOL Multiphysics® and MATLAB®. A one-stop reference for professionals, researchers, and students, this is also an accessible introduction to computational FEMs in nanotechnology for those new to the field.

Computational Nanotoxicology

Computational Nanotoxicology
Challenges and Perspectives

by Agnieszka Gajewicz,Tomasz Puzyn

  • Publisher : CRC Press
  • Release : 2019-11-13
  • Pages : 552
  • ISBN : 1000680886
  • Language : En, Es, Fr & De
GET BOOK

The development of computational methods that support human health and environmental risk assessment of engineered nanomaterials (ENMs) 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 ENMs, computational methods originally developed for regular chemicals cannot always be applied explicitly in nanotoxicology. This book discusses the current state of the art and future needs in the development of computational modeling techniques for nanotoxicology. It focuses on (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). It reviews methods of calculating molecular descriptors sufficient to characterize the structure of nanoparticles, specifies recent trends in the validation of computational methods, and discusses ways to cope with the uncertainty of predictions. In addition, it highlights the status quo and further challenges in the application of computational methods in regulation (e.g., REACH, OECD) and in industry for product development and optimization and the future directions for increasing acceptance of computational modeling for nanotoxicology.

Computational Multiscale Modeling of Multiphase Nanosystems

Computational Multiscale Modeling of Multiphase Nanosystems
Theory and Applications

by Alexander V. Vakhrushev

  • Publisher : CRC Press
  • Release : 2017-10-10
  • Pages : 372
  • ISBN : 1351800264
  • Language : En, Es, Fr & De
GET BOOK

Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

Exam Prep for: Computational Modelling of Nanoparticles

Exam Prep for: Computational Modelling of Nanoparticles
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2021
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
GET BOOK

Pharmaceutical Nanotechnology

Pharmaceutical Nanotechnology
Innovation and Production, 2 Volumes

by Jean Cornier

  • Publisher : John Wiley & Sons
  • Release : 2017-02-06
  • Pages : 775
  • ISBN : 3527340548
  • Language : En, Es, Fr & De
GET BOOK

With its focus on concrete methods and recent advances in applying nanotechnology to develop new drug therapies and medical diagnostics, this book provides an overall picture of the field, from the fundamentals of nanopharmacy with the characterisation and manufacturing methods to the role of nanoparticles and substances. Actual examples of utilization include drug development issues, translation to the clinic, market prospects, and industrial commercialization aspects. The applications described are taken from cancer treatment as well as other major therapeutic areas, such as infectious diseases and dermatology. An in-depth discussion on safety, regulatory, and societal aspects rounds off the book. Written by a top team of editors and authors composed of the leading experts in Europe and the USA who have pioneered the field of nanopharmacy!

Clay Nanoparticles

Clay Nanoparticles
Properties and Applications

by Giuseppe Cavallaro,Rawil F. Fakhrullin,Pooria Pasbakhsh

  • Publisher : Elsevier
  • Release : 2020-02-15
  • Pages : 368
  • ISBN : 012816784X
  • Language : En, Es, Fr & De
GET BOOK

Clay Nanoparticles: Properties and Applications sets out the major properties of clay nanoparticles and their technological applications. The first part of the book focuses on the characterization of nanoclays, including layered, fibrous and tubular clay minerals. The second part illustrates the current and potential applications of nanoclays within material science and biotechnology. These include the development of geopolymers and bionanocomposites based on sustainable polymers filled with ecocompatible nanoclay. The potential use of nanoclays as flame retardants is also discussed, along with the correlation between the properties and potential applications of several nanoclay types. In particular, the applications explored include nanoclays as drug delivery systems and for environmental protection. The book provides a complete and multidisciplinary exploration of nanoclays, highlighting a range of perspectives within current nanotechnology research. Assesses the advantages of using nanoclays instead of conventional clay materials in product design Describes the major characterization techniques – both experimental and computational – for nanoclays Explores new fabrication techniques based on pristine and modified clay nanoparticles that are being used both in materials science and biotechnology

Photoactive Inorganic Nanoparticles

Photoactive Inorganic Nanoparticles
Surface Composition and Nanosystem Functionality

by Julia Pérez Prieto,María González Béjar

  • Publisher : Elsevier
  • Release : 2019-03-09
  • Pages : 284
  • ISBN : 0128145323
  • Language : En, Es, Fr & De
GET BOOK

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

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures
A Book

by Eui-Hyeok Yang,Dibakar Datta,Junjun Ding,Grzegorz Hader

  • Publisher : Elsevier
  • Release : 2020-06-19
  • Pages : 534
  • ISBN : 0128184760
  • Language : En, Es, Fr & De
GET BOOK

Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties. Explains multiscale computational techniques, from atomic to continuum scale, covering different time and length scales Provides fundamental theoretical insights, example problems, sample code and exercise problems Outlines major characterization and synthesis methods for different types of 2D materials

Introduction to Graphene-Based Nanomaterials

Introduction to Graphene-Based Nanomaterials
From Electronic Structure to Quantum Transport

by Luis E. F. Foa Torres,Stephan Roche,Jean-Christophe Charlier

  • Publisher : Cambridge University Press
  • Release : 2014-01-23
  • Pages : 421
  • ISBN : 1107030838
  • Language : En, Es, Fr & De
GET BOOK

A detailed primer describing the most effective theoretical and computational methods and tools for simulating graphene-based systems.

Towards Efficient Designing of Safe Nanomaterials

Towards Efficient Designing of Safe Nanomaterials
Innovative Merge of Computational Approaches and Experimental Techniques

by Jerzy Leszczynski,Tomasz Puzyn

  • Publisher : Royal Society of Chemistry
  • Release : 2012
  • Pages : 362
  • ISBN : 1849734534
  • Language : En, Es, Fr & De
GET BOOK

This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques.

Introduction to Computational Materials Science

Introduction to Computational Materials Science
Fundamentals to Applications

by Richard LeSar

  • Publisher : Cambridge University Press
  • Release : 2013-03-28
  • Pages : 329
  • ISBN : 1107328144
  • Language : En, Es, Fr & De
GET BOOK

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

Nanotoxicology

Nanotoxicology
Experimental and Computational Perspectives

by Alok Dhawan,Diana Anderson,Rishi Shanker

  • Publisher : Royal Society of Chemistry
  • Release : 2017-11-13
  • Pages : 356
  • ISBN : 178262158X
  • Language : En, Es, Fr & De
GET BOOK

Modelling and Mechanics of Carbon-based Nanostructured Materials

Modelling and Mechanics of Carbon-based Nanostructured Materials
A Book

by Duangkamon Baowan,Barry J Cox,Tamsyn A Hilder,James M Hill,Ngamta Thamwattana

  • Publisher : William Andrew
  • Release : 2017-02-12
  • Pages : 386
  • ISBN : 0128124644
  • Language : En, Es, Fr & De
GET BOOK

Modelling and Mechanics of Carbon-based Nanostructured Materials sets out the principles of applied mathematical modeling in the topical area of nanotechnology. It is purposely designed to be self-contained, giving readers all the necessary modeling principles required for working with nanostructures. The unique physical properties observed at the nanoscale are often counterintuitive, sometimes astounding researchers and thus driving numerous investigations into their special properties and potential applications. Typically, existing research has been conducted through experimental studies and molecular dynamics simulations. This book goes beyond that to provide new avenues for study and review. Explores how modeling and mechanical principles are applied to better understand the behavior of carbon nanomaterials Clearly explains important models, such as the Lennard-Jones potential, in a carbon nanomaterials context Includes worked examples and exercises to help readers reinforce what they have read

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs
A Book

by Sumit Sharma

  • Publisher : Elsevier
  • Release : 2019-08-09
  • Pages : 365
  • ISBN : 0128169559
  • Language : En, Es, Fr & De
GET BOOK

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Multiscale Modeling for Process Safety Applications

Multiscale Modeling for Process Safety Applications
A Book

by Arnab Chakrabarty,Sam Mannan,Tahir Cagin

  • Publisher : Butterworth-Heinemann
  • Release : 2015-11-29
  • Pages : 444
  • ISBN : 0123972833
  • Language : En, Es, Fr & De
GET BOOK

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Computational Modelling of Multi-scale Solute Dispersion in Porous Media

Computational Modelling of Multi-scale Solute Dispersion in Porous Media
An Approach Based on Stochastic Calculus

by Don Kulasiri

  • Publisher : BoD – Books on Demand
  • Release : 2011-11-04
  • Pages : 244
  • ISBN : 9533077263
  • Language : En, Es, Fr & De
GET BOOK

This research monograph presents a mathematical approach based on stochastic calculus which tackles the "cutting edge" in porous media science and engineering - prediction of dispersivity from covariance of hydraulic conductivity (velocity). The problem is of extreme importance for tracer analysis, for enhanced recovery by injection of miscible gases, etc. This book explains a generalised mathematical model and effective numerical methods that may highly impact the stochastic porous media hydrodynamics. The book starts with a general overview of the problem of scale dependence of the dispersion coefficient in porous media. Then a review of pertinent topics of stochastic calculus that would be useful in the modeling in the subsequent chapters is succinctly presented. The development of a generalised stochastic solute transport model for any given velocity covariance without resorting to Fickian assumptions from laboratory scale to field scale is discussed in detail. The mathematical approaches presented here may be useful for many other problems related to chemical dispersion in porous media.