Computational Nanoscience

Computational Nanoscience
Author: Elena Bichoutskaia
Publisher: Royal Society of Chemistry
Total Pages: 445
Release: 2011-06-09
Genre: Science
ISBN: 184973268X
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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.

Nanoscience and Computational Chemistry

Nanoscience and Computational Chemistry
Author: Andrew G. Mercader
Publisher: CRC Press
Total Pages: 473
Release: 2013-11-23
Genre: Science
ISBN: 1482214261
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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

Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles
Author: Stefan T. Bromley
Publisher: Elsevier
Total Pages: 351
Release: 2018-09-12
Genre: Science
ISBN: 0081022751
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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

Chemical Nanoscience and Nanotechnology

Chemical Nanoscience and Nanotechnology
Author: Francisco Torrens
Publisher: CRC Press
Total Pages: 296
Release: 2019-08-05
Genre: Science
ISBN: 0429675569
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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.

Nanoscience and Advancing Computational Methods in Chemistry: Research Progress

Nanoscience and Advancing Computational Methods in Chemistry: Research Progress
Author: Castro, Eduardo A.
Publisher: IGI Global
Total Pages: 321
Release: 2012-05-31
Genre: Technology & Engineering
ISBN: 1466616083
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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.

Computational Nanoscience

Computational Nanoscience
Author: Kálmán Varga
Publisher: Cambridge University Press
Total Pages: 445
Release: 2011-04-14
Genre: Science
ISBN: 1139501054
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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.

Towards Efficient Designing of Safe Nanomaterials

Towards Efficient Designing of Safe Nanomaterials
Author: Jerzy Leszczynski
Publisher: Royal Society of Chemistry
Total Pages: 379
Release: 2012-09-30
Genre: Science
ISBN: 1849735476
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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.

Theoretical Chemistry for Advanced Nanomaterials

Theoretical Chemistry for Advanced Nanomaterials
Author: Taku Onishi
Publisher: Springer Nature
Total Pages: 547
Release: 2020-02-03
Genre: Science
ISBN: 9811500061
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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.

Nanoscience and Computational Chemistry

Nanoscience and Computational Chemistry
Author: John Maclane
Publisher: Createspace Independent Publishing Platform
Total Pages: 404
Release: 2017-06-06
Genre:
ISBN: 9781548034863
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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.

Quantum Mechanics with Applications to Nanotechnology and Information Science

Quantum Mechanics with Applications to Nanotechnology and Information Science
Author: Yehuda B. Band
Publisher: Academic Press
Total Pages: 993
Release: 2013-01-10
Genre: Science
ISBN: 0444537872
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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