Computational Modelling of Nanomaterials

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Publisher : Elsevier
ISBN 13 : 0128214988
Total Pages : 244 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Computational Modelling of Nanomaterials by : Panagiotis Grammatikopoulos

Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Publisher : Elsevier
ISBN 13 : 0081022751
Total Pages : 351 pages
Book Rating : 4.0/5 (81 download)

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Book Synopsis Computational Modelling of Nanoparticles by : Stefan T. Bromley

Download or read book Computational Modelling of Nanoparticles written by Stefan T. Bromley and published by Elsevier. This book was released on 2018-09-12 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Computational Modeling of Inorganic Nanomaterials

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Publisher : CRC Press
ISBN 13 : 1466576448
Total Pages : 423 pages
Book Rating : 4.4/5 (665 download)

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Book Synopsis Computational Modeling of Inorganic Nanomaterials by : Stefan T. Bromley

Download or read book Computational Modeling of Inorganic Nanomaterials written by Stefan T. Bromley and published by CRC Press. This book was released on 2016-04-06 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 Finite Element Methods in Nanotechnology

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Publisher : CRC Press
ISBN 13 : 1439893268
Total Pages : 640 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Computational Finite Element Methods in Nanotechnology by : Sarhan M. Musa

Download or read book Computational Finite Element Methods in Nanotechnology written by Sarhan M. Musa and published by CRC Press. This book was released on 2017-12-19 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Nanotechnology

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Publisher : CRC Press
ISBN 13 : 1351833456
Total Pages : 540 pages
Book Rating : 4.3/5 (518 download)

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Book Synopsis Computational Nanotechnology by : Sarhan M. Musa

Download or read book Computational Nanotechnology written by Sarhan M. Musa and published by CRC Press. This book was released on 2018-09-03 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Publisher : Springer Science & Business Media
ISBN 13 : 1402069758
Total Pages : 300 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Composites with Micro- and Nano-Structure by : Vladimír Kompiš

Download or read book Composites with Micro- and Nano-Structure written by Vladimír Kompiš and published by Springer Science & Business Media. This book was released on 2010-02-18 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Modelling and Synthesis of Nanomaterials

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Author :
Publisher : Springer Nature
ISBN 13 : 3030327264
Total Pages : 598 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Molecular Modelling and Synthesis of Nanomaterials by : Ihsan Boustani

Download or read book Molecular Modelling and Synthesis of Nanomaterials written by Ihsan Boustani and published by Springer Nature. This book was released on 2020-07-14 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational Nanotoxicology

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Publisher : CRC Press
ISBN 13 : 1000680886
Total Pages : 570 pages
Book Rating : 4.0/5 (6 download)

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Book Synopsis Computational Nanotoxicology by : Agnieszka Gajewicz

Download or read book Computational Nanotoxicology written by Agnieszka Gajewicz and published by CRC Press. This book was released on 2019-11-13 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Multiscale Simulation Methods for Nanomaterials

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Publisher : John Wiley & Sons
ISBN 13 : 047019166X
Total Pages : 300 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Multiscale Simulation Methods for Nanomaterials by : Richard B. Ross

Download or read book Multiscale Simulation Methods for Nanomaterials written by Richard B. Ross and published by John Wiley & Sons. This book was released on 2008-02-04 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Trends in Computational Nanomechanics

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Publisher : Springer Science & Business Media
ISBN 13 : 1402097859
Total Pages : 628 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Trends in Computational Nanomechanics by : Traian Dumitrica

Download or read book Trends in Computational Nanomechanics written by Traian Dumitrica and published by Springer Science & Business Media. This book was released on 2010-03-14 with total page 628 pages. Available in PDF, EPUB and Kindle. Book excerpt: Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

Modeling of Carbon Nanotubes, Graphene and their Composites

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Publisher : Springer Science & Business Media
ISBN 13 : 3319012010
Total Pages : 332 pages
Book Rating : 4.3/5 (19 download)

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Book Synopsis Modeling of Carbon Nanotubes, Graphene and their Composites by : Konstantinos I. Tserpes

Download or read book Modeling of Carbon Nanotubes, Graphene and their Composites written by Konstantinos I. Tserpes and published by Springer Science & Business Media. This book was released on 2013-10-15 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Simulations in Nanobiotechnology

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Publisher : CRC Press
ISBN 13 : 1439835047
Total Pages : 564 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Simulations in Nanobiotechnology by : Kilho Eom

Download or read book Simulations in Nanobiotechnology written by Kilho Eom and published by CRC Press. This book was released on 2011-10-19 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Computational modeling of nanomaterials for biomedical applications

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Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (953 download)

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Book Synopsis Computational modeling of nanomaterials for biomedical applications by : Alexey V. Verkhovtsev

Download or read book Computational modeling of nanomaterials for biomedical applications written by Alexey V. Verkhovtsev and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Towards Efficient Designing of Safe Nanomaterials

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Publisher : Royal Society of Chemistry
ISBN 13 : 1849735476
Total Pages : 378 pages
Book Rating : 4.8/5 (497 download)

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Book Synopsis Towards Efficient Designing of Safe Nanomaterials by : Jerzy Leszczynski

Download or read book Towards Efficient Designing of Safe Nanomaterials written by Jerzy Leszczynski and published by Royal Society of Chemistry. This book was released on 2012-09-30 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: The expanding field of nanotechnology is now one of the most promising areas of science. However, because some nanoparticles can have a negative impact on human health and the environment, the design of novel materials must always be accompanied by a comprehensive risk assessment. Until now, the information on the methods available has been fragmented and incomplete. This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques. Topics covered include: benefits versus risks, carbon based nanomaterials, environmental detection and quantitative analysis, chemometric modelling, human exposure assessment, toxicity testing, nano-QSAR, risk assessment strategies, policy and regulatory frameworks.

Photonics of Quantum-dot Nanomaterials and Devices

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Publisher : World Scientific
ISBN 13 : 1848165226
Total Pages : 182 pages
Book Rating : 4.8/5 (481 download)

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Book Synopsis Photonics of Quantum-dot Nanomaterials and Devices by : Ortwin Hess

Download or read book Photonics of Quantum-dot Nanomaterials and Devices written by Ortwin Hess and published by World Scientific. This book was released on 2012 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: 1. Introduction to photonic quantum dot nanomaterials and devices. 1.1. Physical properties of quantum dots. 1.2. Active semiconductor gain media. 1.3. Quantum dot lasers. 1.4. Laser cavities -- 2. Theory of quantum dot light-matter dynamics. 2.1. Rate equations. 2.2. Maxwell-Bloch equations. 2.3. Quantum luminescence equations. 2.4. Quantum theoretical description -- 3. Light meets matter I: microscopic carrier effect. 3.1. Dynamics in the active charge carrier plasma. 3.2. Dynamic level hole burning. 3.3. Ultrashort nonlinear gain and index dynamics. 3.4. Conclusion -- 4. Light meets matter II: mesoscopic space-time dynamics. 4.1. Introduction: transverse and longitudinal mode dynamics. 4.2. Influence of the transverse degree of freedom and nano-structuring on nearfield dynamics and spectra. 4.3. Longitudinal modes. 4.4. Coupled space-time dynamics. 4.5. Conclusion -- 5. Performance and characterisation: properties on large time and length scales. 5.1. Introduction. 5.2. Spatial and spectral beam quality. 5.3. Dynamic amplitude phase coupling. 5.4. Conclusion -- 6. Nonlinear pulse propagation in semiconductor quantum dot lasers. 6.1. Dynamic shaping of short optical pulses. 6.2. Nonlinear femtosecond dynamics. 6.3. Conclusion -- 7. High-speed dynamics. 7.1. Mode-locking in multi-section quantum dot lasers. 7.2. Dependence of pulse duration on injection current, bias voltage and device geometry. 7.3. Radio frequency spectra of the emitted light. 7.4. Short-pulse optimisation. 7.5. Conclusion -- 8. Quantum dot random lasers. 8.1. Spatially inhomogeneous semiconductor quantum dot ensembles. 8.2. Coherence properties. 8.3. Random lasing in semiconductor quantum dot ensembles. 8.4. Conclusion -- 9. Coherence properties of quantum dot micro-cavity lasers. 9.1. Introduction. 9.2. Radial signal propagation and coherence trapping. 9.3. Influence of disorder. 9.4. Conclusions

Computational Approaches in Biomedical Nano-Engineering

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Author :
Publisher : John Wiley & Sons
ISBN 13 : 3527344713
Total Pages : 296 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Computational Approaches in Biomedical Nano-Engineering by : Ayesha Sohail

Download or read book Computational Approaches in Biomedical Nano-Engineering written by Ayesha Sohail and published by John Wiley & Sons. This book was released on 2019-01-14 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

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Publisher : CRC Press
ISBN 13 : 1351123572
Total Pages : 468 pages
Book Rating : 4.3/5 (511 download)

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Book Synopsis Carbon Nanomaterials: Modeling, Design, and Applications by : Kun Zhou

Download or read book Carbon Nanomaterials: Modeling, Design, and Applications written by Kun Zhou and published by CRC Press. This book was released on 2019-07-17 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.