Download or read book Computational Nanoscience written by Elena Bichoutskaia and published by Royal Society of Chemistry. This book was released on 2011-06-09 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoscience is one of the most exciting areas of modern physical science as it encompasses a range of techniques rather than a single discipline. It stretches across the whole spectrum of science including: medicine and health, physics, engineering and chemistry. Providing a deep understanding of the behaviour of matter at the scale of individual atoms and molecules, it provides a crucial step towards future applications of nanotechnology. The remarkable improvements in both theoretical methods and computational techniques make it possible for modern computational nanoscience to achieve a new level of chemical accuracy. It is now a discipline capable of leading and guiding experimental efforts rather than just following others. Computational Nanoscience addresses modern challenges in computational science, within the context of the rapidly evolving field of nanotechnology. It satisfies the need for a comprehensive, yet concise and up-to-date, survey of new developments and applications presented by the world's leading academics. It documents major, recent advances in scientific computation, mathematical models and theory development that specifically target the applications in nanotechnology. Suitable for theoreticians, researchers and students, the book shows readers what computational nanoscience can achieve, and how it may be applied in their own work. The twelve chapters cover topics including the concepts behind recent breakthroughs, the development of cutting edge simulation tools, and the variety of new applications.
Download or read book Nanoscience and Computational Chemistry written by Andrew G. Mercader and published by CRC Press. This book was released on 2013-11-23 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides innovative chapters covering new methodologies and important applications in the fields of nanoscience and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of nano and
Download or read book Chemical Nanoscience and Nanotechnology written by Francisco Torrens and published by CRC Press. This book was released on 2019-08-05 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new volume presents a wealth of practical experience and research on new methodologies and important applications in chemical nanotechnology. It also includes small-scale nanotechnology-related projects that have potential applications in several disciplines of chemistry and nanotechnology. In this book, contributions range from new methods to novel applications of existing methods to gain understanding of the material and/or structural behavior of new and advanced systems. Topics cover computational methods in chemical engineering and chemoinformatics, studies of some of physico-chemical properties of several important nanoalloy clusters, the use of 3D reconstruction of nanofibrous membranes, nanotechnology research for green engineering and sustainability, nanofiltration and carbon nanotubes applications in water treatment, and much more.
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 354 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
Download or read book Nanoscience and Advancing Computational Methods in Chemistry Research Progress written by Castro, Eduardo A. and published by IGI Global. This book was released on 2012-05-31 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: The budding field of nanotechnology offers enormous potential for advances in medical science, engineering, transportation, computers, and many other industries. As this growing field solidifies, these technological advances may soon become a reality. Nanoscience and Advancing Computational Methods in Chemistry: Research Progress provides innovative chapters covering the growth of educational, scientific, and industrial research activities among chemical engineers and provides a medium for mutual communication between international academia and the industry. This book publishes significant research reporting new methodologies and important applications in the fields of chemical informatics and discusses latest coverage of chemical databases and the development of new experimental methods.
Download or read book Computational Nanoscience written by Kálmán Varga and published by Cambridge University Press. This book was released on 2011-04-14 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an indispensable research tool in modeling, understanding and predicting nanoscale phenomena. However, the advanced computer codes used by researchers are too complicated for graduate students wanting to understand computer simulations of physical systems. This book gives students the tools to develop their own codes. Describing advanced algorithms, the book is ideal for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory. It contains a wide variety of practical examples of varying complexity to help readers at all levels of experience. An algorithm library in Fortran 90, available online at www.cambridge.org/9781107001701, implements the advanced computational approaches described in the text to solve physical problems.
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-14 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Download or read book Practical Aspects of Computational Chemistry III written by Jerzy Leszczynski and published by Springer Science & Business. This book was released on 2014-04-23 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference “Conference on Current Trends on Computational Chemistry” (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers.
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 379 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.
Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
Download or read book Nanoscience and Computational Chemistry written by John Maclane and published by Createspace Independent Publishing Platform. This book was released on 2017-06-06 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the theoretical background needed by physicists, engineers and students to simulate nano-devices, semiconductor quantum dots and molecular devices. It presents in a unified way the theoretical concepts, the more recent semi-empirical and ab initio methods, and their application to experiments. The topics include quantum confinement, dielectric and optical properties, non-radiative processes, defects and impurities, and quantum transport. This guidebook not only provides newcomers with an accessible overview (requiring only basic knowledge of quantum mechanics and solid-state physics) but also provides active researchers with practical simulation tools.
Download or read book Nanocomputing written by Jang-Yu Hsu and published by CRC Press. This book was released on 2017-03-03 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive overview of the computational physics for nanoscience and nanotechnology. Based on MATLAB and the C++ distributed computing paradigm, the book gives instructive explanations of the underlying physics for mesoscopic systems with many listed programs that readily compute physical properties into nanoscales. Many generated graphical pictures demonstrate not only the principles of physics, but also the methodology of computing.
Download or read book Quantum Mechanics with Applications to Nanotechnology and Information Science written by Yehuda B. Band and published by Academic Press. This book was released on 2013-01-10 with total page 993 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanics transcends and supplants classical mechanics at the atomic and subatomic levels. It provides the underlying framework for many subfields of physics, chemistry and materials science, including condensed matter physics, atomic physics, molecular physics, quantum chemistry, particle physics, and nuclear physics. It is the only way we can understand the structure of materials, from the semiconductors in our computers to the metal in our automobiles. It is also the scaffolding supporting much of nanoscience and nanotechnology. The purpose of this book is to present the fundamentals of quantum theory within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology. As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today. Hence, the emphasis on new topics that are not included in older reference texts, such as quantum information theory, decoherence and dissipation, and on applications to nanotechnology, including quantum dots, wires and wells. This book provides a novel approach to Quantum Mechanics whilst also giving readers the requisite background and training for the scientists and engineers of the 21st Century who need to come to grips with quantum phenomena The fundamentals of quantum theory are provided within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology Older books on quantum mechanics do not contain the amalgam of ideas, concepts and tools necessary to prepare engineers and scientists to deal with the new facets of quantum mechanics and their application to quantum information science and nanotechnology As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today There are many excellent quantum mechanics books available, but none have the emphasis on nanotechnology and quantum information science that this book has
Download or read book Nanomaterials Design and Simulation written by Perla Balbuena and published by Elsevier. This book was released on 2006-11-02 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
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.
Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
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.
