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Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials
  • Author : Panagiotis Grammatikopoulos
  • Publisher :Unknown
  • Release Date :2020-10-01
  • Total pages :244
  • ISBN : 9780128214985
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Summary : 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 Modeling of Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials
  • Author : Stefan T. Bromley,Martijn A. Zwijnenburg
  • Publisher :Unknown
  • Release Date :2016-04-06
  • Total pages :423
  • ISBN : 9781466576445
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Summary : 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 Nanoparticles

Computational Modelling of Nanoparticles
  • Author : Stefan T. Bromley,Scott M. Woodley
  • Publisher :Unknown
  • Release Date :2018-09-12
  • Total pages :351
  • ISBN : 9780081022757
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Summary : 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 Nanotechnology

Computational Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher :Unknown
  • Release Date :2017-10-12
  • Total pages :537
  • ISBN : 1138073458
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Summary : 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(R) 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 Nanotoxicology

Computational Nanotoxicology
  • Author : Agnieszka Gajewicz,Tomasz Puzyn
  • Publisher :Unknown
  • Release Date :2019-11-13
  • Total pages :552
  • ISBN : 9781000680881
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Summary : 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
  • Author : Ihsan Boustani
  • Publisher :Unknown
  • Release Date :2020-07-14
  • Total pages :594
  • ISBN : 9783030327262
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Summary : 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.

Composites with Micro- and Nano-Structure

Composites with Micro- and Nano-Structure
  • Author : Vladimír Kompiš
  • Publisher :Unknown
  • Release Date :2010-02-18
  • Total pages :302
  • ISBN : 9781402069758
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Summary : 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
  • Author : Taylor & Francis Group
  • Publisher :Unknown
  • Release Date :2021-03-31
  • Total pages :229
  • ISBN : 0367783045
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Summary :

Modelling and Mechanics of Carbon-Based Nanostructured Materials

Modelling and Mechanics of Carbon-Based Nanostructured Materials
  • Author : Duangkamon Baowan,Barry J. Cox,Tamsyn A. Hilder,James M. Hill,Ngamta Thamwattana
  • Publisher :Unknown
  • Release Date :2017-01-03
  • Total pages :416
  • ISBN : 0128124636
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Summary : The advent of nanotechnology has generated considerable advances in industries such as composite materials, electronics and medicine. The unique physical properties observed at the nanoscale are often counter-intuitive, sometimes astounding researchers and thus driving numerous investigations into their special properties and their potential applications. Typically, existing research has been conducted through experimental studies and molecular dynamics simulations. However, often mathematical modelling facilitates device development and provides a quicker route to applications of the technology. Modelling and Mechanics of Carbon-based Nanostructured Materials sets out the principles of applied mathematical modelling in the currently topical area of nanotechnology. It is purposely designed to be self-contained, meaning that one can gain all the necessary modeling principles required for working with nanostructures by reading it. This demonstrates the process of utilizing elementary geometry and mechanics, combined with special function theory, to formulate simple applied mathematical models in a nanotechnology context. Explores how modelling and mechanical principles are applied to better understand the behavior of carbon nanomaterials Clearly explains important models such as the Lennard-Jones potential, in a carbon nanomaterials context Includes worked examples and exercises to help readers to reinforce what they have read

Computational Finite Element Methods in Nanotechnology

Computational Finite Element Methods in Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher :Unknown
  • Release Date :2017-12-19
  • Total pages :640
  • ISBN : 9781439893265
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Summary : 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.

Materials Modelling using Density Functional Theory

Materials Modelling using Density Functional Theory
  • Author : Feliciano Giustino
  • Publisher :Unknown
  • Release Date :2014-05-16
  • Total pages :304
  • ISBN : 9780191639425
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Summary : 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 Nanotechnology

Computational Nanotechnology
  • Author : Sarhan M. Musa
  • Publisher :Unknown
  • Release Date :2018-09-03
  • Total pages :537
  • ISBN : 9781439841778
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Summary : 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 Approaches in Biomedical Nano-Engineering

Computational Approaches in Biomedical Nano-Engineering
  • Author : Ayesha Sohail,Zhiwu Li
  • Publisher :Unknown
  • Release Date :2019-01-14
  • Total pages :296
  • ISBN : 9783527344710
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Summary : 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.

Simulations in Nanobiotechnology

Simulations in Nanobiotechnology
  • Author : Kilho Eom
  • Publisher :Unknown
  • Release Date :2011-10-19
  • Total pages :562
  • ISBN : 9781439835043
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Summary : Until the late 20th century, computational studies of biomolecules and nanomaterials had considered the two subjects separately. A thorough presentation of state-of-the-art simulations for studying the nanoscale behavior of materials, Simulations in Nanobiotechnology discusses computational simulations of biomolecules and nanomaterials together. The book gives readers insight into not only the fundamentals of simulation-based characterizations in nanobiotechnology, but also in how to approach new and interesting problems in nanobiotechnology using basic theoretical and computational frameworks. Presenting the simulation-based nanoscale characterizations in biological science, Part 1: Describes recent efforts in MD simulation-based characterization and CG modeling of DNA and protein transport dynamics in the nanopore and nanochannel Presents recent advances made in continuum mechanics-based modeling of membrane proteins Summarizes theoretical frameworks along with atomistic simulations in single-molecule mechanics Provides the computational simulation-based mechanical characterization of protein materials Discussing advances in modeling techniques and their applications, Part 2: Describes advances in nature-inspired material design; atomistic simulation-based characterization of nanoparticles’ optical properties; and nanoparticle-based applications in therapeutics Overviews of the recent advances made in experiment and simulation-based characterizations of nanoscale adhesive properties Suggests theoretical frameworks with experimental efforts in the development of nanoresonators for future nanoscale device designs Delineates advances in theoretical and computational methods for understanding the mechanical behavior of a graphene monolayer The development of experimental apparatuses has paved the way to observing physics at the nanoscale and opened a new avenue in the fundamental understanding of the physics of various objects such as biological materials and nanomaterials. With expert contributors from around the world, this book addresses topics such as the molecular dynamics of protein translocation, coarse-grained modeling of CNT-DNA interactions, multi-scale modeling of nanowire resonator sensors, and the molecular dynamics simulation of protein mechanics. It demonstrates the broad application of models and simulations that require the use of principles from multiple academic disciplines.

Photoactive Inorganic Nanoparticles

Photoactive Inorganic Nanoparticles
  • Author : Julia Pérez Prieto,María González Béjar
  • Publisher :Unknown
  • Release Date :2019-03-09
  • Total pages :284
  • ISBN : 9780128145326
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Summary : 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

Modeling, Characterization and Production of Nanomaterials

Modeling, Characterization and Production of Nanomaterials
  • Author : Vinod Tewary,Yong Zhang
  • Publisher :Unknown
  • Release Date :2021-01-03
  • Total pages :229
  • ISBN : 0128199059
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Summary :

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

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures
  • Author : Eui-Hyeok Yang,Dibakar Datta,Junjun Ding,Grzegorz Hader
  • Publisher :Unknown
  • Release Date :2020-06-19
  • Total pages :534
  • ISBN : 9780128184769
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Summary : Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties. Explains multiscale computational techniques, from atomic to continuum scale, covering different time and length scales Provides fundamental theoretical insights, example problems, sample code and exercise problems Outlines major characterization and synthesis methods for different types of 2D materials

Carbon Nanomaterials: Modeling, Design, and Applications

Carbon Nanomaterials: Modeling, Design, and Applications
  • Author : Kun Zhou
  • Publisher :Unknown
  • Release Date :2019-07-17
  • Total pages :468
  • ISBN : 9781351123563
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Summary : 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.

Photonics of Quantum-Dot Nanomaterials and Devices

Photonics of Quantum-Dot Nanomaterials and Devices
  • Author : Ortwin Hess,Edeltraud Gehrig
  • Publisher :Unknown
  • Release Date :2011-09-23
  • Total pages :184
  • ISBN : 9781908978110
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Summary : 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

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
  • Publisher :Unknown
  • Release Date :2009
  • Total pages :151
  • ISBN : OCLC:695035070
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Summary : 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
  • Publisher :Unknown
  • Release Date :2013-10-15
  • Total pages :332
  • ISBN : 9783319012018
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Summary : 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.