Nanomaterials Design And Simulation

Author : Perla Balbuena,Jorge M. Seminario
Publisher : Elsevier
Page : 328 pages
File Size : 45,7 Mb
Release : 2006-11-02
Category : Technology & Engineering
ISBN : 0080466834

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Nanomaterials: Design and Simulation by Perla Balbuena,Jorge M. Seminario Pdf

Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally. * Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials. * This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field. * Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties

Author : Perla B. Balbuena,J. M. Seminario
Publisher : Unknown
Page : 0 pages
File Size : 46,9 Mb
Release : 2007
Category : Nanostructured materials
ISBN : OCLC:1359085405

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Nanomaterials : design and simulation by Perla B. Balbuena,J. M. Seminario Pdf

Author : A. K. Haghi,Sabu Thomas,Ali Pourhashemi,Abbas Hamrang,Ewa Klodzinska
Publisher : CRC Press
Page : 450 pages
File Size : 42,9 Mb
Release : 2015-05-15
Category : Technology & Engineering
ISBN : 9781482263879

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Nanomaterials and Nanotechnology for Composites by A. K. Haghi,Sabu Thomas,Ali Pourhashemi,Abbas Hamrang,Ewa Klodzinska Pdf

Engineered nanopolymer and nanoparticles, with their extraordinary mechanical and unique electronic properties, have garnered much attention in recent years. With a broad range of potential applications, including nanoelectronics, composites, chemical sensors, biosensors, microscopy, nanoelectromechanical systems, and many more, the scientific community is more motivated than ever to move beyond basic properties and explore the real issues associated with carbon nanotube-based applications. Engineered nanopolymer and nanoparticles are exceptionally interesting from a fundamental research point of view. They open up new perspectives for various applications, such as nano-transistors in circuits, field-emission displays, artificial muscles, or added reinforcements in alloys. This informative book is an introduction to the physical concepts needed for investigating carbon nanotubes and other one-dimensional solid-state systems. Written for a wide scientific readership, each chapter consists of an instructive approach to the topic and sustainable ideas for solutions. This new book presents leading-edge research in this dynamic field. It reviews the recent progress in application of engineered nanopolymer and nanoparticles and their composites. The advantages and disadvantages of different methods are discussed. The ability of continuum methods to bridge different scales is emphasized. Recommendations for future research are given by focusing on what each method has to learn from the nano-scale. The scope of the book is to provide current knowledge to support researchers entering the scientific area of carbon nanotubes and help them choose the appropriate modeling tool for accomplishing their study and where to place their efforts to further improve continuum methods.

Author : Kilho Eom
Publisher : CRC Press
Page : 564 pages
File Size : 40,5 Mb
Release : 2011-10-19
Category : Science
ISBN : 9781439835043

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Simulations in Nanobiotechnology by Kilho Eom Pdf

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.

Author : Sarhan M. Musa
Publisher : CRC Press
Page : 640 pages
File Size : 46,6 Mb
Release : 2017-12-19
Category : Science
ISBN : 9781439893265

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Computational Finite Element Methods in Nanotechnology by Sarhan M. Musa Pdf

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.

Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
Page : 244 pages
File Size : 50,6 Mb
Release : 2020-09-30
Category : Technology & Engineering
ISBN : 9780128214985

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Computational Modelling of Nanomaterials by Panagiotis Grammatikopoulos Pdf

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

Author : Kun Zhou
Publisher : CRC Press
Page : 468 pages
File Size : 51,9 Mb
Release : 2019-07-17
Category : Technology & Engineering
ISBN : 9781351123570

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Carbon Nanomaterials: Modeling, Design, and Applications by Kun Zhou Pdf

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.

Author : Stefan T. Bromley,Scott M. Woodley
Publisher : Elsevier
Page : 351 pages
File Size : 41,6 Mb
Release : 2018-09-12
Category : Science
ISBN : 9780081022757

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Computational Modelling of Nanoparticles by Stefan T. Bromley,Scott M. Woodley Pdf

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

Author : Satya Bir Singh,A. K. Haghi
Publisher : AAP Research Notes on Nanoscience and Nanotechnology
Page : 318 pages
File Size : 52,7 Mb
Release : 2022
Category : Nanostructured materials
ISBN : 1774630192

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Materials Modeling for Macro to Micro/Nano Scale Systems by Satya Bir Singh,A. K. Haghi Pdf

An overview of approaches for designing nanostructured materials. It covers several aspects of the simulation and design of nanomaterials. The volume also looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties and how they can be used to simulate and analyze nanostructures.

Author : Richard B. Ross,Sanat Mohanty
Publisher : John Wiley & Sons
Page : 300 pages
File Size : 53,5 Mb
Release : 2008-02-04
Category : Science
ISBN : 9780470191668

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Multiscale Simulation Methods for Nanomaterials by Richard B. Ross,Sanat Mohanty Pdf

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.

Author : Akhlesh Lakhtakia
Publisher : SPIE Press
Page : 492 pages
File Size : 44,6 Mb
Release : 2004
Category : Technology & Engineering
ISBN : 081945186X

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Nanometer Structures by Akhlesh Lakhtakia Pdf

This volume is a researcher's reference handbook to the many aspects of nanometer structures. Although intended as a source for the serious researcher, novices will find a great deal of interesting content. The theories covered include nanostructured thin films, photonic bandgap structures, quantum dots, carbon nanotubes, atomistic techniques, nanomechanics, nanofluidics, and quantum information processing. Modeling and simulation research on these topics have now reached a stage of maturity.

Author : Vijay Kumar,Surajit Sengupta,Baldev Raj
Publisher : Springer Science & Business Media
Page : 448 pages
File Size : 50,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642804786

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Frontiers in Materials Modelling and Design by Vijay Kumar,Surajit Sengupta,Baldev Raj Pdf

It is about fifteen years since we started hearing about Computational Ma terials Science and Materials Modelling and Design. Fifteen years is a long time and all of us realise that the use of computational methods in the design of materials has not been rapid enough. We also know the reasons for this. Mate rials properties are not dependent on a single phenomenon. The properties of materials cover a wide range from electronic, thermal, mechanical to chemical and electro-chemical. Each of these class of properties depend on specific phe nomenon that takes place at different scales or levels of length from sub atomic to visible length levels. The energies controlling the phenomena also varies widely from a fraction of an electron volt to many joules. The complexity of materials are such that while models and methods for treating individual phenomenon have been perfected, incorporating them into a single programme taking into account the synergism is a formidable task. Two specific areas where the progress has been very rapid and substantive are prediction of phase stability and phase diagrams and embrittlement of steels by metalloids. The first three sections of the book contain papers which review the theoreti cal principles underlying materials modeling and simulations and show how they can be applied to the problems just mentioned. There is now a strong interest in designing new materials starting from nanoparticles and clusters.

Author : J. M. Seminario
Publisher : Unknown
Page : 286 pages
File Size : 45,8 Mb
Release : 2008
Category : Electronic book
ISBN : OCLC:1066614429

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Molecular and Nano Electronics by J. M. Seminario Pdf

Author : Snehanshu Pal,Bankim Chandra Ray
Publisher : CRC Press
Page : 334 pages
File Size : 47,9 Mb
Release : 2020-04-28
Category : Mathematics
ISBN : 9780429672453

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Molecular Dynamics Simulation of Nanostructured Materials by Snehanshu Pal,Bankim Chandra Ray Pdf

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.

Author : Sabu Thomas,Saeedeh Rafiei,Shima Maghsoodlou,Arezo Afzali
Publisher : CRC Press
Page : 422 pages
File Size : 49,8 Mb
Release : 2014-10-24
Category : Science
ISBN : 9781771880282

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Foundations of Nanotechnology, Volume Two by Sabu Thomas,Saeedeh Rafiei,Shima Maghsoodlou,Arezo Afzali Pdf

The collection of topics in this book reflects the diversity of recent advances in nanoelements formation and interactions in nanosystems with a broad perspective that is useful for scientists as well as for graduate students and engineers. One of the main tasks in making nanocomposites is building the dependence of the structure and shape of the nanoelements, forming the basis for the composite of their sizes. This is because with an increase or a decrease in the specific size of nanoelements, their physical–mechanical properties such as the coefficient of elasticity, strength, and deformation parameter, vary by over one order. The calculations show that this is primarily due to a significant rearrangement of the atomic structure and the shape of the nanoelement. The investigation of the above parameters of the nanoelements is technically complicated and laborious because of their small sizes. When the characteristics of powder nanocomposites are calculated, it is also very important to take into account the interaction of the nanoelements since the changes in their original shapes and sizes in the interaction process and during the formation of the nanocomposite can lead to a significant change in its properties and a cardinal structural rearrangement. In addition, the studies show the appearance of the processes of the ordering and self-assembling leading to a more organized form of a nanosystem. The above phenomena play an important role in nanotechnological processes. They allow nanotechnologies to be developed for the formation of nanostructures by the self-assembling method (which is based on self-organizing processes) and building up complex spatial nanostructures consisting of different nanoelements. The study of the above dependences based on the mathematical modeling methods requires the solution of the aforementioned problem at the atomic level. This requires large computational aids and computational time, which makes the development of economical calculation methods urgent. The objective of this volume is the development of such a technique in various nanosystems.