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Molecular Modelling and Synthesis of Nanomaterials

Author: Ihsan Boustani

Publisher: Springer Nature

Published: 2020-07-14

Total Pages: 598

ISBN-13: 3030327264

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.

Molecular Modeling Techniques In Material Sciences

Author: Jörg-Rüdiger Hill

Publisher: CRC Press

Published: 2005-03-30

Total Pages: 328

ISBN-13: 9780824724191

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Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Modeling of Nanotoxicity

Author: Ruhong Zhou

Publisher: Springer

Published: 2015-09-04

Total Pages: 195

ISBN-13: 331915382X

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This book provides a comprehensive overview of the fundamentals of nanotoxicity modeling and its implications for the development of novel nanomedicines. It lays out the fundamentals of nanotoxicity modeling for an array of nanomaterial systems, ranging from carbon-based nanoparticles to noble metals, metal oxides, and quantum dots. The author illustrates how molecular (classical mechanics) and atomic (quantum mechanics) modeling approaches can be applied to bolster our understanding of many important aspects of this critical nanotoxicity issue. Each chapter is organized by types of nanomaterials for practicality, making this an ideal book for senior undergraduate students, graduate students, and researchers in nanotechnology, chemistry, physics, molecular biology, and computer science. It is also of interest to academic and industry professionals who work on nanodrug delivery and related biomedical applications, and aids readers in their biocompatibility assessment efforts in the coming age of nanotechnology. This book also provides a critical assessment of advanced molecular modeling and other computational techniques to nanosafety, and highlights current and future biomedical applications of nanoparticles in relation to nanosafety.

Advances in Nanoparticles

Author: Luca Pasquini

Publisher: MDPI

Published: 2020-04-02

Total Pages: 144

ISBN-13: 3039285823

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This book focuses on recent advances in the synthesis of nanoparticles, their characterization, and their applications in different fields such as catalysis, photonics, magnetism, and nanomedicine. Nanoparticles receive a large share of the worldwide research activity in contemporary materials science. This is witnessed by the number of scientific papers with "nanoparticle" as a keyword, increasing linearly in the last 10 years from about 16,000 in 2009 to about 50,000 in 2019. This impressive widespread interest stems from the basic science of nanoparticles, which constitute a bridge between the molecular and the bulk worlds, as well as from their technological applications. The preparation of nanoparticles is a crossroad of materials science where chemists, physicists, engineers, and even biologists frequently meet, leading to a continuous improvement of existing techniques and to the invention of new methods. The reader interested in nanoparticles synthesis and properties will here find a valuable selection of scientific cases that cannot cover all methods and applications relevant to the field, but still provide an updated overview on the fervent research activity focused on nanoparticles.

First Principles-based Molecular Modeling of Thermal Transport in Silicon-based Nanomaterials

Author: Yongjin Lee

Publisher:

Published: 2014

Total Pages: 348

ISBN-13:

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In today's nanotechnology, a critical issue is to gain the ability to control the structure and function of matter with a deeper understanding of the quantitative and qualitative relationship among their synthesis conditions, structures, and properties. Experiments may provide information regarding the behavior of nanomaterials, but their interpretations are often controversial due largely to the difficulty of direct measurement. Hereupon, with the amazing advance in computer technology since the late 20th century, computational modeling in science and engineering is increasingly important particularly in the fields of nanoscience and nanotechnology while it can provide researchers with significant insights into atomic-level interactions in various materials systems and underlying fundamental theories. The ability of engineering thermal conductivity of materials on the nanoscale has become extremely important in various applications including electronics and energy storage/conversion technologies. Due to technical difficulties in experimentally measuring the thermal conductivity of disordered and complex nanostructures, there has been much interest in use of theoretical and computational methods to investigate thermal transport properties nanostructured materials. One computational method that can perform an accurate analysis for the thermal conductivity of new or complex systems is molecular dynamics (MD), due to its capability of predicting the behaviors of atoms in large systems. In this work, we have developed a comprehensive MD-based computational platform capable of predicting and explaining thermal transport in disordered and complex nanostructured materials. The unique features include construction of realistic nanostructures, determination of reliable force fields, and direct simulation of large systems, which are allowed by coupling various state-of-the-art computational methods including quantum mechanics, molecular mechanics, statistical theories, and massively parallel computing. The computational scheme was applied to describe thermal transport in various silicon and carbon-based disordered and nanostructures. First, the effects of defects including vacancy clusters, substitutional dopants, and dopant-defect complexes on the thermal conductivity of bulk crystalline silicon were investigated. Next, we analyzed the factors affecting heat transport in silicon-germanium and ternary silicon-germanium-tin alloys. Lastly, we performed the analysis of heat transport in silicon-based nanostructures such as nanowires and polycrystalline structures.

Modeling, Characterization and Production of Nanomaterials

Author:

Publisher: Elsevier

Published: 2015-03-17

Total Pages: 555

ISBN-13: 1782422358

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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

Nanomaterials and Nanochemistry

Author: C. Bréchignac

Publisher: Springer Science & Business Media

Published: 2008-01-01

Total Pages: 753

ISBN-13: 3540729933

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Here is a brilliant book that covers the major aspects of nanomaterials production. It integrates the many and varied chemical, material and thermo-dynamical facets of production, offering readers a new and unique approach to the subject. The mechanical, optical, and magnetic characteristics of nanomaterials are also presented in detail. Nanomaterials are a fast developing field of research and this book serves as both a reference work for researchers and a textbook for graduate students.

Dendrimers in Nanomedicine

Author: Neelesh Kumar Mehra

Publisher: CRC Press

Published: 2021-03-24

Total Pages: 401

ISBN-13: 1000333175

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Dendrimers, hyperbranched macromolecules, emerged just few decades ago but show promising potential as drug delivery nanocarriers, theranostic agents and gene vectors; in the pharmaceutical research and innovation area as well as in other healthcare applications. Although tremendous advancements have been made in dendrimer chemistry and their applications since their emergence, the synthesis, development and design of pure and safe dendrimer-based products have been a major challenge in this area. This book, edited by well-known researchers in the area of nanomaterials and drug-based drug delivery applications, exhaustively covers the nanotechnological aspects, concepts, properties, characterisation, application, biofate and regulatory aspects of dendrimers. It includes sixteen vivid chapters by renowned formulators, researchers and academicians from all over the world, highlighting their specialised areas of interest in the fields of chemistry, biology, pharmacy and nanomedicine. Features: • Highlights dendrimers’ advancements in nanomedicine in the development of safe healthcare and biotechnological products • Covers physicochemical aspects, biofate, drug delivery aspects and gene therapy using dendrimers • Covers biomedical application of dendrimers in the field of biological sciences • Gives examples of dendrimer–guest interaction chemistry Dendrimers in Nanomedicine: Concept, Theory and Regulatory Perspectives provides the comprehensive overview of the latest research efforts in designing, optimising, development and scale-up of dendrimer-mediated delivery systems. It analyses the key challenges of synthesis, design, molecular modelling, fundamental concepts, drug delivery aspects, analytical tools and biological fate as well as regulatory consideration to the practical use of dendrimer application. Dr. Neelesh Kumar Mehra Assistant Professor of Pharmaceutics in the Department of Pharmaceutics at the National Institute of Pharmaceutical Education & Research (NIPER), Hyderabad, India. He has authored more than sixty peer-reviewed publications in highly reputed international journals, as well as book chapters and contributions on two patents. Dr. Mehra has 11 years of rich research and teaching experience in the formulation and development of complex, innovative biopharmaceutical products including micro- and nanotechnologies for regulated markets. Dr. Keerti Jain Assistant Professor of Pharmaceutics in the Department of Pharmaceutics, NIPER, Raebareli, India. For more than 10 years, she has been actively engaged in formulation and development of nanomedicines. Dr. Jain has supervised masters and doctoral pharmaceutics students in their research works which have been published in high quality, good impact factor journals. She has also authored more than 60 international manuscripts in peer reviewed high impact journals. In 2019, she was awarded the prestigious ICMR-Amir Shakuntala Award.

Application of Molecular Modeling in the Noncovalent Dispersion of Carbon Nanomaterials

Author: Praveen Kumar Madasu

Publisher:

Published: 2009

Total Pages: 270

ISBN-13:

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Advanced Nanomaterials

Author: Sabu Thomas

Publisher: CRC Press

Published: 2014-06-04

Total Pages: 398

ISBN-13: 1482231026

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A collection of highly selected, peer-reviewed chapters, this book showcases the research of an international roster of scientists. It covers nanomaterials with emphasis on synthesis, characterization, and applications. It also presents emerging developments in nanotechnology in areas as diverse as medicine, energy, electronics, and agriculture. In