Molecular Modelling And Synthesis Of Nanomaterials
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Molecular Modelling and Synthesis of Nanomaterials by Ihsan Boustani Pdf
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.
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.
Molecular Modeling Techniques In Material Sciences by Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti Pdf
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.
Nanomaterials for Sustainable Hydrogen Production and Storage by Jude A. Okolie,Emmanuel I. Epelle,Alivia Mukherjee,Alaa El Din Mahmoud Pdf
Hydrogen is poised to play a major role in the transition towards a net-zero economy. However, the worldwide implementation of hydrogen energy is restricted by several challenges, including those related to practical, easy, safe, and cost-effective storage and production methodologies. Nanomaterials present a promising solution, playing an integral role in overcoming the limitations of hydrogen production and storage. This book explores these innovations, covering a wide spectrum of applications of nanomaterials for sustainable hydrogen production and storage. Provides an overview of the hydrogen economy and its role in the transition to a net-zero economy. Details various nanomaterials for hydrogen production and storage as well as modeling and optimization of nanomaterials production. Features real-life case studies on innovations in nanomaterials applications for hydrogen storage. Discusses both the current status and future prospects. Aimed at researchers and professionals in chemical, materials, energy, environmental and related engineering disciplines, this work provides readers with an overview of the latest techniques and materials for the development and advancement of hydrogen energy technologies.
Single-Chain Polymer Nanoparticles by José A. Pomposo Pdf
This first book on this important and emerging topic presents an overview of the very latest results obtained in single-chain polymer nanoparticles obtained by folding synthetic single polymer chains, painting a complete picture from synthesis via characterization to everyday applications. The initial chapters describe the synthetics methods as well as the molecular simulation of these nanoparticles, while subsequent chapters discuss the analytical techniques that are applied to characterize them, including size and structural characterization as well as scattering techniques. The final chapters are then devoted to the practical applications in nanomedicine, sensing, catalysis and several other uses, concluding with a look at the future for such nanoparticles. Essential reading for polymer and materials scientists, materials engineers, biochemists as well as environmental chemists.
Molecular Materials with Specific Interactions - Modeling and Design by W. Andrzej Sokalski Pdf
Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Molecular Materials by Sanjay Malhotra,B. L. V. Prasad,Jordi Fraxedas Pdf
The field of molecular materials research looks at the preparation and characterization of potentially useful materials with enhanced physical, chemical, and biomedical properties. Molecular Materials: Preparation, Characterization, and Applications discusses the cutting-edge interdisciplinary research in the area of advanced molecular-based materials. This book explores multiple aspects of molecular materials, including their synthesis and characterization, and gives information on their application in various fields.
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
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.
Dendrimers in Nanomedicine by Neelesh Kumar Mehra,Keerti Jain Pdf
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.
Computational Modeling of Inorganic Nanomaterials by Stefan T. Bromley,Martijn A. Zwijnenburg Pdf
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.
Microbial Interactions at Nanobiotechnology Interfaces by R. Navanietha Krishnaraj,Rajesh K. Sani Pdf
MICROBIAL INTERACTIONS AT NANOBIOTECHNOLOGY INTERFACES This book covers a wide range of topics including synthesis of nanomaterials with specific size, shape, and properties, structure-function relationships, tailoring the surface of nanomaterials for improving the properties, interaction of nanomaterials with proteins/microorganism/eukaryotic cells, and applications in different sectors. This book also provides a strong foundation for researchers who are interested to venture into developing functionalized nanomaterials for any biological applications in their research. Practical concepts such as modelling nanomaterials, and simulating the molecular interactions with biomolecules, transcriptomic or genomic approaches, advanced imaging techniques to investigate the functionalization of nanomaterials/interaction of nanomaterials with biomolecules and microorganisms are some of the chapters that offer significant benefits to the researchers.
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.
Modeling, Characterization and Production of Nanomaterials by V Tewary,Y Zhang Pdf
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
Zero-Dimensional Carbon Nanomaterials by Kuruvilla Joseph,Runcy Wilson,George Gejo,Saritha Appukuttan Pdf
Zero-Dimensional Carbon Nanomaterials: Material Design Methods, Properties and Applications covers advances in carbon dots, graphene quantum dots, carbon quantum dots, fullerenes and their applications. This book explores important aspects of preparing these materials for specific applications and includes an overview of the most relevant synthesis methods, with special emphasis on newer green methods and material synthesis from biomass sources. Thorough discussion of the materials key properties, including unique optical and electronic properties to enable them for a wide range of applications is included, along with applications in the fields of photovoltaic cells, catalysis, sensors, biomedical, nano devices and energy storage. This book is suitable for researchers and practitioners in materials science and engineering and may also be helpful for chemists and chemical engineers. Introduces the most relevant methods, properties and applications of carbon dots, graphene quantum dots, carbon quantum dots and fullerenes Reviews methods including green and biomass derived methods to prepare carbon nanomaterials to enhance properties (particularly optical and electronic) and improve performance for specific applications Discusses challenges and opportunities for commercial translation and use of carbon nanomaterials in energy, medicine, sensing, biomedical engineering and electronics applications
