Skip to main content

Computational Modelling Of Nanoparticles

In Order to Read Online or Download Computational Modelling Of Nanoparticles Full eBooks in PDF, EPUB, Tuebl and Mobi you need to create a Free account. Get any books you like and read everywhere you want. Fast Download Speed ~ Commercial & Ad Free. We cannot guarantee that every book is in the library!

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles Book
Author : Stefan T. Bromley,Scott M. Woodley
Publisher : Elsevier
Release : 2018-09-15
ISBN : 9780081022320
Language : En, Es, Fr & De

GET BOOK

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 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

GET BOOK

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

GET BOOK

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.

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

GET BOOK

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 Nanotechnology

Computational Nanotechnology Book
Author : Sarhan M. Musa
Publisher : CRC Press
Release : 2018-09-03
ISBN : 1439841772
Language : En, Es, Fr & De

GET BOOK

Book Description :

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 Multiscale Modeling of Multiphase Nanosystems

Computational Multiscale Modeling of Multiphase Nanosystems Book
Author : Alexander V. Vakhrushev
Publisher : CRC Press
Release : 2017-10-10
ISBN : 1351800264
Language : En, Es, Fr & De

GET BOOK

Book Description :

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.

Computational Nanotoxicology

Computational Nanotoxicology Book
Author : Agnieszka Gajewicz,Tomasz Puzyn
Publisher : CRC Press
Release : 2019-11-13
ISBN : 1000680886
Language : En, Es, Fr & De

GET BOOK

Book Description :

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.

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

GET BOOK

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.

Photoactive Inorganic Nanoparticles

Photoactive Inorganic Nanoparticles Book
Author : Julia Pérez Prieto,María González Béjar
Publisher : Elsevier
Release : 2019-03-09
ISBN : 0128145323
Language : En, Es, Fr & De

GET BOOK

Book Description :

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 Catalysis

Computational Catalysis Book
Author : Aravind Asthagiri,Michael Janik
Publisher : Royal Society of Chemistry
Release : 2013-10-31
ISBN : 1849734518
Language : En, Es, Fr & De

GET BOOK

Book Description :

This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Computational Pharmaceutics

Computational Pharmaceutics Book
Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Release : 2015-05-18
ISBN : 111857396X
Language : En, Es, Fr & De

GET BOOK

Book Description :

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Chemical Modelling

Chemical Modelling Book
Author : Michael Springborg,Jan-Ole Joswig
Publisher : Royal Society of Chemistry
Release : 2019-11-28
ISBN : 1788013697
Language : En, Es, Fr & De

GET BOOK

Book Description :

Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.

Practical Aspects of Computational Chemistry V

Practical Aspects of Computational Chemistry V Book
Author : Jerzy Leszczynski
Publisher : Springer Nature
Release : 2022-07-07
ISBN : 3030832449
Language : En, Es, Fr & De

GET BOOK

Book Description :

Download Practical Aspects of Computational Chemistry V book written by Jerzy Leszczynski, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Nanostructured Multifunctional Materials

Nanostructured Multifunctional Materials Book
Author : Esteban A. Franceschini
Publisher : CRC Press
Release : 2021-06-04
ISBN : 1000378950
Language : En, Es, Fr & De

GET BOOK

Book Description :

The development of nanomaterials plays a fundamental role in current and future technology applications, particularly nanomaterials that have multiple functionalities. This book provides a broad overview of the effect of nanostructuring in the multifunctionality of different widely studied nanomaterials. This book is divided into four sections constituting a road map that groups materials sharing certain types of nanostructuring, including nanoporous, nanoparticled, 2D laminar nanomaterials, and computational methods for characterizations of nanostructures. This structured approach in nanomaterials research will serve as a valuable reference material for chemists, (bio)engineers, physicists, nanotechnologists, undergraduates, and professors.

Nanotoxicology

Nanotoxicology Book
Author : Alok Dhawan,Diana Anderson,Rishi Shanker
Publisher : Royal Society of Chemistry
Release : 2017-11-13
ISBN : 178262158X
Language : En, Es, Fr & De

GET BOOK

Book Description :

Download Nanotoxicology book written by Alok Dhawan,Diana Anderson,Rishi Shanker, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Modelling of Concrete Structures

Computational Modelling of Concrete Structures Book
Author : Günther Meschke,Bernhard Pichler,Jan G. Rots
Publisher : CRC Press
Release : 2018-01-31
ISBN : 1351726765
Language : En, Es, Fr & De

GET BOOK

Book Description :

The EURO-C conference series (Split 1984, Zell am See 1990, Innsbruck 1994, Badgastein 1998, St. Johann im Pongau 2003, Mayrhofen 2006, Schladming 2010, St. Anton am Arlberg 2014, and Bad Hofgastein 2018) brings together researchers and practising engineers concerned with theoretical, algorithmic and validation aspects associated with computational simulations of concrete and concrete structures. Computational Modelling of Concrete Structures reviews and discusses research advancements and the applicability and robustness of methods and models for reliable analysis of complex concrete, reinforced concrete and pre-stressed concrete structures in engineering practice. The contributions cover both computational mechanics and computational modelling aspects of the analysis and design of concrete and concrete structures: Multi-scale cement and concrete research: experiments and modelling Aging concrete: from very early ages to decades-long durability Advances in material modelling of plain concrete Analysis of reinforced concrete structures Steel-concrete interaction, fibre-reinforced concrete, and masonry Dynamic behaviour: from seismic retrofit to impact simulation Computational Modelling of Concrete Structures is of special interest to academics and researchers in computational concrete mechanics, as well as industry experts in complex nonlinear simulations of concrete structures.

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

GET BOOK

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.

Towards Efficient Designing of Safe Nanomaterials

Towards Efficient Designing of Safe Nanomaterials Book
Author : Jerzy Leszczynski,Tomasz Puzyn
Publisher : Royal Society of Chemistry
Release : 2012
ISBN : 1849734534
Language : En, Es, Fr & De

GET BOOK

Book Description :

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.

Polysaccharide Nanoparticles

Polysaccharide Nanoparticles Book
Author : Jayachandran Venkatesan,Se-Kwon Kim,Sukumaran Anil,Rekha P. D
Publisher : Elsevier
Release : 2022-01-11
ISBN : 0128223561
Language : En, Es, Fr & De

GET BOOK

Book Description :

Polysaccharide Nanoparticles: Preparation and Biomedical Applications provides detailed information on polysaccharides nanoparticles in terms of their synthesis and applications. Naturally occurring polysaccharides are widely used as food materials, particularly in Asia. Different kinds of polysaccharide materials are available from nature with various resources such as crustaceans and algae. The exploration and exploitation of polysaccharides nanoparticles from natural resource is at the heart of this book, which also explores the synthesis, preparation and applications of polysaccharides nanoparticles for tissue engineering and food applications. This is an important reference for materials scientists and bioengineers who are looking to gain a greater understanding on how polysaccharides nanoparticles are being used for a variety of biomedical applications. Explains the major synthesis and preparation methods of polysaccharide-based nanoparticles Demonstrates how polysaccharides nanoparticles are being used for a range of biomedical applications, including tissue engineering, drug delivery and biosensors Assesses the major challenges and risks of using polysaccharides nanoparticles safely and effectively

Computational Modeling in Biomedical Engineering and Medical Physics

Computational Modeling in Biomedical Engineering and Medical Physics Book
Author : Alexandru Morega,Mihaela Morega,Alin Dobre
Publisher : Academic Press
Release : 2020-09-15
ISBN : 0128178981
Language : En, Es, Fr & De

GET BOOK

Book Description :

Mathematical and numerical modelling of engineering problems in medicine is aimed at unveiling and understanding multidisciplinary interactions and processes and providing insights useful to clinical care and technology advances for better medical equipment and systems. When modelling medical problems, the engineer is confronted with multidisciplinary problems of electromagnetism, heat and mass transfer, and structural mechanics with, possibly, different time and space scales, which may raise concerns in formulating consistent, solvable mathematical models. Computational Medical Engineering presents a number of engineering for medicine problems that may be encountered in medical physics, procedures, diagnosis and monitoring techniques, including electrical activity of the heart, hemodynamic activity monitoring, magnetic drug targeting, bioheat models and thermography, RF and microwave hyperthermia, ablation, EMF dosimetry, and bioimpedance methods. The authors discuss the core approach methodology to pose and solve different problems of medical engineering, including essentials of mathematical modelling (e.g., criteria for well-posed problems); physics scaling (homogenization techniques); Constructal Law criteria in morphing shape and structure of systems with internal flows; computational domain construction (CAD and, or reconstruction techniques based on medical images); numerical modelling issues, and validation techniques used to ascertain numerical simulation results. In addition, new ideas and venues to investigate and understand finer scale models and merge them into continuous media medical physics are provided as case studies. Presents the fundamentals of mathematical and numerical modeling of engineering problems in medicine Discusses many of the most common modelling scenarios for Biomedical Engineering, including, electrical activity of the heart hemodynamic activity monitoring, magnetic drug targeting, bioheat models and thermography, RF and microwave hyperthermia, ablation, EMF dosimetry, and bioimpedance methods Includes discussion of the core approach methodology to pose and solve different problems of medical engineering, including essentials of mathematical modelling, physics scaling, Constructal Law criteria in morphing shape and structure of systems with internal flows, computational domain construction, numerical modelling issues, and validation techniques used to ascertain numerical simulation results