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Computational Modelling Of Nanoparticles

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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 Modelling of Nanomaterials

Computational Modelling of Nanomaterials Book
Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
Release : 2020-10-01
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

Exam Prep for Computational Modelling of Nanoparticles

Exam Prep for  Computational Modelling of Nanoparticles Book
Author : Anonim
Publisher : Unknown
Release : 2021-05-08
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Exam Prep for Computational Modelling of Nanoparticles book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Modelling of TiO2 and Mg silicate Nanoclusters and Nanoparticles Crystallinity and Astrophysical Implications

Computational Modelling of TiO2 and Mg silicate Nanoclusters and Nanoparticles   Crystallinity and Astrophysical Implications Book
Author : Antoni Macià Escatllar
Publisher : Unknown
Release : 2020
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

"The research presented in this thesis contributes to the understanding of both titania and silicate nanosystems by providing new information on energetic stability and properties of nanometer sized particles using computational modelling. Particular emphasis is placed on the importance of two nanosized regimes: i) tens of atoms, and ii) several hundred up to thousands of atoms. We differentiate these two size regimes by naming nanoclusters the structures containing between tens up to a hundred of atoms, and using the term nanoparticles (NPs) for the structures containing hundreds to thousands of atoms.Titania (TiO2) is the most studied photocatalyst, and thus research is mostly focused on understanding the electronic properties of different morphologies of TiO2 NPs. In detail, for TiO2 the present thesis benchmarks the ability of several interatomic potentials (IPs) to reduce the computational cost of Density Functional Theory (DFT) calculations, as well as a detailed analysis of the energetic stability of three different morphologies of NPs together with an analysis of their band-gap. We show that the Anatase crystal structure becomes the most stable for particle sizes of ̃2-3 nm in diameter, while for smaller sizes amorphous particles are the most stable. Within the Anatase structure, we see that Wulff construction is the most stable for large sizes (above 2 nm), but amorphous shell-crystalline core nanoparticles are within the same energy range below a radius of 2 nm. We also find that spherical particles have a band-gap consistent with the so-called black TiO2.On the other hand, research on silicates is mainly focused on calculating the properties of nanoclusters and NPs, with the objective of obtaining a better understanding of the relevance of such species in interstellar space. In detail, we propose global minima (GM) candidates for numerous nanoclusters based on extensive global optimization (GO) searches and compare their spectroscopic and chemical properties with literature values, where the later values are mostly derived from extrapolation using macroscale laboratory samples. The GO searches were done with a reparameterization of the FFSiOH where we included the Mg element. We also evaluate whether silicate nanoclusters can be the origin of the anomalous microwave emission (AME), a foreground emission in the microwave (MW) region of the spectra from an unknown source and find that indeed nano silicates have the appropriate dipole moments in order to be a strong source of the AME. We indicate that the amount of nano silicates in the interstellar medium is constrained by the AME emission. Finally, the IR spectra of large NPs of around 4 nm in diameter is compared on the basis of their crystallinity. We find that for such sizes, the IR spectra of the crystalline particle corresponds to a broad band similar to the amorphous material, which we ascribe to the large fraction of surface atoms. We conclude that the IR spectra is not sufficient to characterize the crystallinity of astronomical silicates with sizes of several nanometers in diameter. We also show that amorphous silicate nano particles with sizes of ̃1 nm in diameter are more stable than their crystalline counterparts. We extrapolate the tendency and propose that the crystalline nanoparticles become more stable than amorphous particles at particle sizes of ̃12 nm in diameter." -- TDX.

Composites with Micro and Nano Structure

Composites with Micro  and Nano Structure Book
Author : Vladimír Kompiš
Publisher : Springer Science & Business Media
Release : 2010-02-18
ISBN : 1402069758
Language : En, Es, Fr & De

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Book Description :

This book presents new results in the knowledge and simulations for composite nano-materials. It includes selected, extended papers presented in the thematic ECCOMAS conference on Composites with Micro- and Nano-Structure (CMNS) – Computational Modelling and Experiments. It contains atomistic and continuum numerical methods and experimental validation for composite materials reinforced with particles or fibres, porous materials, homogenization and other important topics.

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.

Metallic Nanoparticles

Metallic Nanoparticles Book
Author : Anonim
Publisher : Elsevier
Release : 2008-11-21
ISBN : 9780080559698
Language : En, Es, Fr & De

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Book Description :

Metallic nanoparticles display fascinating properties that are quite different from those of individual atoms, surfaces or bulk rmaterials. They are a focus of interest for fundamental science and, because of their huge potential in nanotechnology, they are the subject of intense research effort in a range of disciplines. Applications, or potential applications, are diverse and interdisciplinary. They include, for example, use in biochemistry, in catalysis and as chemical and biological sensors, as systems for nanoelectronics and nanostructured magnetism (e.g. data storage devices), where the drive for further miniaturization provides tremendous technological challenges and, in medicine, there is interest in their potential as agents for drug delivery. The book describes the structure of metallic nanoparticles, the experimental and theoretical techniques by which this is determined, and the models employed to facilitate understanding. The various methods for the production of nanoparticles are outlined. It surveys the properties of clusters and the methods of characterisation, such as photoionization, optical spectroscopy, chemical reactivity and magnetic behaviour, and discusses element-specific information that can be extracted by synchrotron-based techniques such as EXAFS, XMCD and XMLD. The properties of clusters can vary depending on whether they are free, deposited on a surface or embedded in a matrix of another material; these issues are explored. Clusters on a surface can be formed by the diffusion and aggregation of atoms; ways of modelling these processes are described. Finally we look at nanotechnology and examine the science behind the potential of metallic nanoparticles in chemical synthesis, catalysis, the magnetic separation of biomolecules, the detection of DNA, the controlled release of molecules and their relevance to data storage. The book addresses a wide audience. There was a huge development of the subject beginning in the mid-1980s where researchers began to study the properties of free nanoparticle and models were developed to describe the observations. The newcomer is introduced to the established models and techniques of the field without the need to refer to other sources to make the material accessible. It then takes the reader through to the latest research and provides a comprehensive list of references for those who wish to pursue particular aspects in more detail. It will also be an invaluable handbook for the expert in a particular aspect of nanoscale research who wishes to acquire knowledge of other areas. The authors are specialists in different aspects of the subject with expertise in physics and chemistry, experimental techniques and computational modelling, and in interdisciplinary research. They have collaborated in research. They have also collaborated in writing this book, with the aim from the outset of making it is a coherent whole rather than a series of independent loosely connected articles. * Appeals to a wide audience * Provides an introduction to established models and techniques in the field * Comprehensive list of references

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.

Mass Transfer Model of Nanoparticle facilitated Contaminant Transport in Saturated Porous Media

Mass Transfer Model of Nanoparticle facilitated Contaminant Transport in Saturated Porous Media Book
Author : Wan Lutfi bin Wan Johari Wan Johari
Publisher : Unknown
Release : 2007
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Mass Transfer Model of Nanoparticle facilitated Contaminant Transport in Saturated Porous Media book written by Wan Lutfi bin Wan Johari Wan Johari, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Machine Learning in Chemistry

Machine Learning in Chemistry Book
Author : Hugh M. Cartwright
Publisher : Royal Society of Chemistry
Release : 2020-07-15
ISBN : 1788017897
Language : En, Es, Fr & De

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Book Description :

Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. With contributions from leading research groups, it presents in-depth examples to illustrate how ML can be applied to real chemical problems. Through these examples, the reader can both gain a feel for what ML can and cannot (so far) achieve, and also identify characteristics that might make a problem in physical science amenable to a ML approach. This text is a valuable resource for scientists who are intrigued by the power of machine learning and want to learn more about how it can be applied in their own field.

Biotransport of Iron Oxide Magnetic Nanoparticles for Biomedical Applications

Biotransport of Iron Oxide Magnetic Nanoparticles for Biomedical Applications Book
Author : Venkatasubramaniam S. Kalambur
Publisher : Unknown
Release : 2007
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Biotransport of Iron Oxide Magnetic Nanoparticles for Biomedical Applications book written by Venkatasubramaniam S. Kalambur, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Computational Finite Element Methods in Nanotechnology

Computational Finite Element Methods in Nanotechnology Book
Author : Sarhan M. Musa
Publisher : CRC Press
Release : 2012-10-19
ISBN : 1439893233
Language : En, Es, Fr & De

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Book Description :

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.

Multiscale Simulation Methods for Nanomaterials

Multiscale Simulation Methods for Nanomaterials Book
Author : Richard B. Ross,Sanat Mohanty
Publisher : John Wiley & Sons
Release : 2008-02-04
ISBN : 9780470191668
Language : En, Es, Fr & De

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Book Description :

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Chemical Engineering Progress

Chemical Engineering Progress Book
Author : Anonim
Publisher : Unknown
Release : 2009
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Chemical Engineering Progress book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Journal of the Royal Society Interface

Journal of the Royal Society Interface Book
Author : Anonim
Publisher : Unknown
Release : 2007
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Journal of the Royal Society Interface book written by , available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

17th International Symposium on Plasma Chemistry

17th International Symposium on Plasma Chemistry Book
Author : Javad T. Mostaghimi,Thomas W. Coyle,V. A. Pershin,Hamid R. Salimi Jazi
Publisher : Unknown
Release : 2005
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download 17th International Symposium on Plasma Chemistry book written by Javad T. Mostaghimi,Thomas W. Coyle,V. A. Pershin,Hamid R. Salimi Jazi, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Nanoscience and Nanotechnology

Nanoscience and Nanotechnology Book
Author : Vicki H. Grassian
Publisher : John Wiley & Sons
Release : 2008-12-19
ISBN : 0470396601
Language : En, Es, Fr & De

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Book Description :

This comprehensive book covers various aspects of nanoscience and nanotechnology and what is known about the potential environmental and health impacts. Divided into three main sections, the book addresses the toxicity of nanomaterials, fate and transport of nanomaterials in the environment, and occupational health aspects of nanotechonology.

Materials Active Devices and Optical Amplifiers

Materials  Active Devices  and Optical Amplifiers Book
Author : Anonim
Publisher : Society of Photo Optical
Release : 2004
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Proceedings of SPIE present the original research papers presented at SPIE conferences and other high-quality conferences in the broad-ranging fields of optics and photonics. These books provide prompt access to the latest innovations in research and technology in their respective fields. Proceedings of SPIE are among the most cited references in patent literature.

Layer by layer Assembled Multilayers and Polymeric Nanoparticles for Drug Delivery in Tissue Engineering Applications

Layer by layer Assembled Multilayers and Polymeric Nanoparticles for Drug Delivery in Tissue Engineering Applications Book
Author : Sumit Mehrotra
Publisher : Unknown
Release : 2010
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Layer by layer Assembled Multilayers and Polymeric Nanoparticles for Drug Delivery in Tissue Engineering Applications book written by Sumit Mehrotra, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Synthesis Characterization and Properties of Energetic reactive Nanomaterials

Synthesis  Characterization and Properties of Energetic reactive Nanomaterials Book
Author : Ronald D. Armstrong,Ronald W.. Armstrong
Publisher : Unknown
Release : 2004
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

The advent of nanomaterials has introduced a new dimension in applications of energetic and reactive materials. A fundamental understanding of their synthesis mechanisms, atomic- and molecular-scale structural characteristics, and an evaluation of properties combined with modeling of the limits to those properties are required to realize the full potential of energetic and reactive nanomaterials. Many techniques have been recently developed that make it possible to exploit the benefits of the "nano" structure and design materials with desired energy release rates and energy densities, while they also improve their safety, reliability and load-bearing capability. Advances in modeling and characterization have made it possible to determine mechanisms controlling the thermal, chemical and mechanical behavior of nanomaterials. This volume brings together researchers from around the world to assess fundamental studies on synthesis, characterization of structure, and evaluation of properties of energetic/reactive nanomaterials. Applications such as new propellant formulations, underwater detonation developments, biomedical research, and combustion of nanolayered metal films for cladding materials are featured. Topics include: applications and toxicology; synthesis; characterization; characterization and theory; theory and modeling; and general discussion.