computational modelling of nanoparticles

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Computational Modelling of Nanomaterials
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Publisher : Elsevier
Release Date :
ISBN 10 : 0128214988
Pages : 244 pages
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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 Nanomaterials

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,

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Computational Modelling of Nanoparticles

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

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Computational Nanotechnology

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

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A Computational Model of Nanoparticle Transport and Delivery in Tumor Tissue

Download or read online A Computational Model of Nanoparticle Transport and Delivery in Tumor Tissue written by Vishwa Priya Podduturi, published by Unknown which was released on 2013. Get A Computational Model of Nanoparticle Transport and Delivery in Tumor Tissue Books now! Available in PDF, ePub and Kindle.

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

"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

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Photonic Sintering of Nanoparticle Inks

Photonic sintering of nanoparticles is a relatively new process for sintering of nanoparticles, deposited on a substrate, into functional solid structures. The working principle of this process is the incidence of large-area broad-spectrum light onto deposited nanoparticles, which results in heat generation in the nanoparticles and their subsequent densification. Key

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Computational Modelling of Concrete Structures

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

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Computational Modeling of Inorganic Nanomaterials

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

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Photoactive Inorganic Nanoparticles

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

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Computational Modeling of A SiO2 Nanoparticles and Their Electronic Structure Calculation

The spherical amorphous silica (a-SiO2) nanoparticles (NPs) are constructed from a previous continuous random network (CRN) model of a-SiO2 with the periodic boundary. The models of radii 12 Å, 15 Å, 18 Å, 20 Å, 22 Å, 24 Å and 25 Å are built from the CRN structure. Then, three types of models are constructed. Type I has the surface dangling bonds not pacified.

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Computational Nanomedicine and Nanotechnology

This textbook, aimed at advanced undergraduate and graduate students, introduces the basic knowledge required for nanomedicine and nanotechnology, and emphasizes how the combined use of chemistry and light with nanoparticles can serve as treatments and therapies for cancer. This includes nanodevices, nanophototherapies, nanodrug design, and laser heating of nanoparticles and

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Computational Modeling of Nanoparticle Distribution and Toxicity in Biological Systems

Engineered Nanoparticles are increasingly becoming a part of our daily lives due to their presence in an overwhelming majority of consumer products. Potential health risks due to chronic exposure to such particulate matter have not been properly evaluated. A multiscale, mechanistic, toxicodynamic model was developed as part of this dissertation,

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Modelling the Toxicity of Nanoparticles

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

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Computational Modeling of Silicon Nanoparticle Formation and Inversion of Differential Mobility Analyzer Data to Obtain Particle Size Distributions

The main objective of the work described in this dissertation was to develop a framework for integrating detailed chemical kinetics, heat transfer and fluid-flow modeling of reactors with aerosol dynamics models that predict the evolution of particle size distributions and, ultimately, particle morphology. A numerical model has been developed to

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Computational Modelling of Concrete Structures

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 Alberg 2014) brings together researchers and practising engineers concerned with theoretical, algorithmic and validation aspects associated with computational simulations of concrete and concrete structures. The conference reviews and discusses research advancements and

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