Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials
Author: Panagiotis Grammatikopoulos
Publsiher: Elsevier
Total Pages: 244
Release: 2020-10-01
ISBN 10: 0128214988
ISBN 13: 9780128214985
Language: EN, FR, DE, ES & NL

Computational Modelling of Nanomaterials Book Review:

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
Author: Stefan T. Bromley,Scott M. Woodley
Publsiher: Elsevier
Total Pages: 351
Release: 2018-09-12
ISBN 10: 0081022751
ISBN 13: 9780081022757
Language: EN, FR, DE, ES & NL

Computational Modelling of Nanoparticles Book Review:

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

Molecular Modelling and Synthesis of Nanomaterials

Molecular Modelling and Synthesis of Nanomaterials
Author: Ihsan Boustani
Publsiher: Springer Nature
Total Pages: 594
Release: 2020-07-14
ISBN 10: 3030327264
ISBN 13: 9783030327262
Language: EN, FR, DE, ES & NL

Molecular Modelling and Synthesis of Nanomaterials Book Review:

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.

Nanotoxicology

Nanotoxicology
Author: Alok Dhawan,Diana Anderson,Rishi Shanker
Publsiher: Royal Society of Chemistry
Total Pages: 356
Release: 2017-11-13
ISBN 10: 178262158X
ISBN 13: 9781782621584
Language: EN, FR, DE, ES & NL

Nanotoxicology Book Review:

Computational Modeling of Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials
Author: Stefan T. Bromley,Martijn A. Zwijnenburg
Publsiher: CRC Press
Total Pages: 423
Release: 2016-04-06
ISBN 10: 1466576448
ISBN 13: 9781466576445
Language: EN, FR, DE, ES & NL

Computational Modeling of Inorganic Nanomaterials Book Review:

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
Author: Sarhan M. Musa
Publsiher: CRC Press
Total Pages: 537
Release: 2018-09-03
ISBN 10: 1439841772
ISBN 13: 9781439841778
Language: EN, FR, DE, ES & NL

Computational Nanotechnology Book Review:

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.

Composites with Micro and Nano Structure

Composites with Micro  and Nano Structure
Author: Vladimír Kompiš
Publsiher: Springer Science & Business Media
Total Pages: 302
Release: 2010-02-18
ISBN 10: 1402069758
ISBN 13: 9781402069758
Language: EN, FR, DE, ES & NL

Composites with Micro and Nano Structure Book Review:

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.

Materials Modelling using Density Functional Theory

Materials Modelling using Density Functional Theory
Author: Feliciano Giustino
Publsiher: OUP Oxford
Total Pages: 304
Release: 2014-05-16
ISBN 10: 0191639427
ISBN 13: 9780191639425
Language: EN, FR, DE, ES & NL

Materials Modelling using Density Functional Theory Book Review:

This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrödinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.

Computational Finite Element Methods in Nanotechnology

Computational Finite Element Methods in Nanotechnology
Author: Sarhan M. Musa
Publsiher: CRC Press
Total Pages: 640
Release: 2017-12-19
ISBN 10: 135183259X
ISBN 13: 9781351832595
Language: EN, FR, DE, ES & NL

Computational Finite Element Methods in Nanotechnology Book Review:

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.

Mechanical Characterization Computational Modeling and Biological Considerations for Carbon Nanomaterial agarose Composites for Tissue Engineering Applications

Mechanical Characterization  Computational Modeling and Biological Considerations for Carbon Nanomaterial agarose Composites for Tissue Engineering Applications
Author: Nilesh S. Billade
Publsiher: Unknown
Total Pages: 151
Release: 2009
ISBN 10: 1928374650XXX
ISBN 13: OCLC:695035070
Language: EN, FR, DE, ES & NL

Mechanical Characterization Computational Modeling and Biological Considerations for Carbon Nanomaterial agarose Composites for Tissue Engineering Applications Book Review:

Tissue engineering (TE) is an emerging technique to develop biological substitutes forreplacing damaged tissues and organs. However, currently used biomaterials for making TE scaffolds are considerably weaker than the native tissue and may not withstand mechanical stimuli during culture needed in TE. Carbon nanomaterials (CNMs) are known to enhance the stiffness of many engineering materials. In this research we explore the use of carbon nanomaterials as reinforcements for tissue engineering scaffold biomaterials. The candidate biomaterial used for this research is agarose, a hydrogel used in articular cartilage tissue engineering. This research focuses on two broad aspects. The first deals with the application of nanotechnology to tissue engineering in order to develop better scaffold materials and the second deals with the mechanical characterization and computational modeling of agarose and its nanocomposites as biphasic materials. This dissertation is divided into three parts. In part A, the effect of carbon nanofiber (CNF) concentration on the mechanical properties and biocompatibility of agarose is studied through mechanical testing and cell viability tests. We find that the mechanical properties of the agarose-nanocomposite improve with the addition of CNFs in a concentration dependent manner. Also, the agarose-CNF nanocomposites do not display any significant cytotoxicity. In part B, a variety of CNMs with different kinds of functionalizations are used to study the effect of type and functionalization of the CNMs on the mechanical properties and biocompatibility of agarose. The CNM type and functionalization that gives the best improvement in the mechanical properties of agarose without compromising its biocompatibility is found to be CNFs with COOH type of functionalization. These are selected for detailed mechanical testing and computational modeling in part C. Mechanical testing protocols are developed to model agarose and its nanocomposites as biphasic materials. Multistep unconfined compression stress-relaxation tests are used to develop constitutive equations for the solid phase and confined compression creep tests are used to develop constitutive equations for the fluid phase. The solid phase is modeled using the pseudo-elasticity theory coupled with compressible hyperelasticity to model the hysteretic stress-strain data obtained during the loading-unloading tests. The fluid phase is modeled using a strain-dependent permeability. The computational models developed closely agree with the experimental results.

Modeling of Carbon Nanotubes Graphene and their Composites

Modeling of Carbon Nanotubes  Graphene and their Composites
Author: Konstantinos I. Tserpes,Nuno Silvestre
Publsiher: Springer Science & Business Media
Total Pages: 332
Release: 2013-10-15
ISBN 10: 3319012010
ISBN 13: 9783319012018
Language: EN, FR, DE, ES & NL

Modeling of Carbon Nanotubes Graphene and their Composites Book Review:

A large part of the research currently being conducted in the fields of materials science and engineering mechanics is devoted to carbon nanotubes and their applications. In this process, modeling is a very attractive investigation tool due to the difficulties in manufacturing and testing of nanomaterials. Continuum modeling offers significant advantages over atomistic modeling. Furthermore, the lack of accuracy in continuum methods can be overtaken by incorporating input data either from experiments or atomistic methods. This book reviews the recent progress in continuum modeling of carbon nanotubes and their composites. The advantages and disadvantages of continuum methods over atomistic methods are comprehensively discussed. Numerical models, mainly based on the finite element method, as well as analytical models are presented in a comparative way starting from the simulation of isolated pristine and defected nanotubes and proceeding to nanotube-based composites. The ability of continuum methods to bridge different scales is emphasized. Recommendations for future research are given by focusing on what still continuum methods have to learn from the nano-scale. The scope of the book is to provide current knowledge aiming to support researchers entering the scientific area of carbon nanotubes to choose the appropriate modeling tool for accomplishing their study and place their efforts to further improve continuum methods.

Modeling Characterization and Production of Nanomaterials

Modeling  Characterization  and Production of Nanomaterials
Author: Vinod K. Tewary,Y. Zhang
Publsiher: Woodhead Pub Limited
Total Pages: 554
Release: 2015-03-18
ISBN 10: 9781782422280
ISBN 13: 1782422285
Language: EN, FR, DE, ES & NL

Modeling Characterization and Production of Nanomaterials Book Review:

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

Photoactive Inorganic Nanoparticles

Photoactive Inorganic Nanoparticles
Author: Julia Pérez Prieto,María González Béjar
Publsiher: Elsevier
Total Pages: 284
Release: 2019-03-09
ISBN 10: 0128145323
ISBN 13: 9780128145326
Language: EN, FR, DE, ES & NL

Photoactive Inorganic Nanoparticles Book Review:

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 Approaches in Biomedical Nano Engineering

Computational Approaches in Biomedical Nano Engineering
Author: Ayesha Sohail,Zhiwu Li
Publsiher: John Wiley & Sons
Total Pages: 296
Release: 2019-01-14
ISBN 10: 3527344713
ISBN 13: 9783527344710
Language: EN, FR, DE, ES & NL

Computational Approaches in Biomedical Nano Engineering Book Review:

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.

Carbon Nanomaterials Modeling Design and Applications

Carbon Nanomaterials  Modeling  Design  and Applications
Author: Kun Zhou
Publsiher: CRC Press
Total Pages: 468
Release: 2019-07-17
ISBN 10: 1351123564
ISBN 13: 9781351123563
Language: EN, FR, DE, ES & NL

Carbon Nanomaterials Modeling Design and Applications Book Review:

Carbon Nanomaterials: Modeling, Design, and Applications provides an in-depth review and analysis of the most popular carbon nanomaterials, including fullerenes, carbon nanotubes, graphene and novel carbon nanomaterial-based membranes and thin films, with emphasis on their modeling, design and applications. This book provides basic knowledge of the structures, properties and applications of carbon-based nanomaterials. It illustrates the fundamental structure-property relationships of the materials in both experimental and modeling aspects, offers technical guidance in computational simulation of nanomaterials, and delivers an extensive view on current achievements in research and practice, while presenting new possibilities in the design and usage of carbon nanomaterials. This book is aimed at both undergraduate and graduate students, researchers, designers, professors, and professionals within the fields of materials science and engineering, mechanical engineering, applied physics, and chemical engineering.

Modeling Characterization and Production of Nanomaterials

Modeling  Characterization and Production of Nanomaterials
Author: V Tewary,Y Zhang
Publsiher: Elsevier
Total Pages: 554
Release: 2015-03-17
ISBN 10: 1782422358
ISBN 13: 9781782422358
Language: EN, FR, DE, ES & NL

Modeling Characterization and Production of Nanomaterials Book Review:

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

Photonics of Quantum Dot Nanomaterials and Devices

Photonics of Quantum Dot Nanomaterials and Devices
Author: Ortwin Hess,Edeltraud Gehrig
Publsiher: World Scientific
Total Pages: 184
Release: 2011-09-23
ISBN 10: 1908978112
ISBN 13: 9781908978110
Language: EN, FR, DE, ES & NL

Photonics of Quantum Dot Nanomaterials and Devices Book Review:

Quantum dot nano structures are interesting for applications in information technology and play a growing role in data storage, medical and biological applications. Understanding quantum nanomaterials is thus the key for the conception and optimization of novel structures. This monograph gives an overview of the theory and introduces the concepts of advanced computational modelling of quantum dot nanomaterials and devices ranging from phenomenological models up to fully quantum theoretical description. Contents:Introduction to Photonic Quantum Dot Nanomaterials and DevicesTheory of Quantum Dot Light–Matter DynamicsLight Meets Matter I: Microscopic Carrier Effects and Fundamental Light–Matter InteractionLight Meets Matter II: Mesoscopic Space-Time DynamicsPerformance and Characterisation: Properties on Large Time and Length ScalesNonlinear Pulse Propagation in Semiconductor Quantum Dot LasersHigh-Speed DynamicsQuantum Dot Random LasersCoherence Properties of Quantum Dot Micro-Cavity Lasers Readership: Academics and researchers in new materials, quantum physics, applied physics and computational physics. Keywords:Quantum;Nanomaterials;Dot;Nanoscale

Proceedings of 16th World Nano Conference 2017

Proceedings of 16th World Nano Conference 2017
Author: ConferenceSeries
Publsiher: ConferenceSeries
Total Pages: 96
Release: 2017-05-30
ISBN 10: 1928374650XXX
ISBN 13: 9182736450XXX
Language: EN, FR, DE, ES & NL

Proceedings of 16th World Nano Conference 2017 Book Review:

June 05-06, 2017 Milan, Italy Key Topics : Nanoscience and Technology, Nano Medicine, Nano Electronics, Molecular Nanotechnology, Nano Toxicology, Nano Topography, Nano Fluidics, Nano Weapons, Nano Biotechnology, Nanotechnology in Water treatment, Nano Composites, Nanoscale, Advanced Nanomaterials, Nanotech for Energy and Environment, Nano Computational Modelling, Nano Materials Synthesis and Characterisation, Nanobiomaterials, Molecular Mimics, Nanotechnology Safety, Nanophotonics, Nanotechnology and Cosmetics, Nanotechnology in Tissue Engineering, Nanotechnology in Agriculture and Food Industry,

Nanoscale Electrochemistry

Nanoscale Electrochemistry
Author: Andrew J. Wain,Edmund J. F. Dickinson
Publsiher: Elsevier
Total Pages: 578
Release: 2021-09-24
ISBN 10: 0128200561
ISBN 13: 9780128200568
Language: EN, FR, DE, ES & NL

Nanoscale Electrochemistry Book Review:

Nanoscale Electrochemistry, Volume 20 focuses on the challenges and advances involved in electrochemical nanoscience at solid-liquid interfaces, highlighting the most recent developments. Nanotechnology has had a tremendous impact on the multidisciplinary field of electrochemistry, yielding new fundamental insights that have furthered our understanding of interfacial processes, thus stimulating new and diverse applications. Sections cover the principles of nanoscale electrochemical systems, emphasizing their unique behavior when compared to their macro/microscopic counterparts, present analytical applications such as sensing and bioelectrochemistry, and describe exciting, new “single entity based electrochemical methodologies that are specific to the nanoscale, including nanoparticle impacts and nanopore methods. The book's 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 those in both academia and industry 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

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
Author: Antoni Macià Escatllar
Publsiher: Unknown
Total Pages: 166
Release: 2020
ISBN 10: 1928374650XXX
ISBN 13: OCLC:1224241824
Language: EN, FR, DE, ES & NL

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

"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.