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Current Research Trends In The Application Of Molecular Dynamics To Materials Science And Engineering
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Book Synopsis Current Research Trends in the Application of Molecular Dynamics to Materials Science and Engineering by : T. Matsumiya
Download or read book Current Research Trends in the Application of Molecular Dynamics to Materials Science and Engineering written by T. Matsumiya and published by . This book was released on 1988 with total page 20 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Modeling and Multiscaling Issues for Electronic Material Applications by : Artur Wymyslowski
Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Artur Wymyslowski and published by Springer. This book was released on 2014-11-20 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction.
Book Synopsis Molecular Materials with Specific Interactions - Modeling and Design by : W. Andrzej Sokalski
Download or read book Molecular Materials with Specific Interactions - Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Multiscale Paradigms in Integrated Computational Materials Science and Engineering by : Pierre Deymier
Download or read book Multiscale Paradigms in Integrated Computational Materials Science and Engineering written by Pierre Deymier and published by Springer. This book was released on 2015-11-25 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents cutting-edge concepts, paradigms, and research highlights in the field of computational materials science and engineering, and provides a fresh, up-to-date perspective on solving present and future materials challenges. The chapters are written by not only pioneers in the fields of computational materials chemistry and materials science, but also experts in multi-scale modeling and simulation as applied to materials engineering. Pedagogical introductions to the different topics and continuity between the chapters are provided to ensure the appeal to a broad audience and to address the applicability of integrated computational materials science and engineering for solving real-world problems.
Book Synopsis Molecular Modeling and Multiscaling Issues for Electronic Material Applications 02 by : Artur Wymyslowski
Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications 02 written by Artur Wymyslowski and published by . This book was released on 2014-12-14 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation of Nanostructured Materials by : Snehanshu Pal
Download or read book Molecular Dynamics Simulation of Nanostructured Materials written by Snehanshu Pal and published by CRC Press. This book was released on 2020-04-28 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Trends in Nanoscale Mechanics by : Vasyl Harik
Download or read book Trends in Nanoscale Mechanics written by Vasyl Harik and published by Springer. This book was released on 2014-08-19 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains a collection of the state-of-the-art reviews written by the leading researchers in the areas of nanoscale mechanics, molecular dynamics, nanoscale modeling of nanocomposites and mechanics of carbon nanotubes. No other book provides reviews of recent discoveries such as a nanoscale analog of the Pauli’s principle, i.e., effect of the spatial exclusion of electrons or the SEE effect, a new Registry Matrix Analysis for the nanoscale interfacial sliding and new data on the effective viscosity of interfacial electrons in nanoscale stiction at the interfaces. This volume is also an exceptional resource on the well tested nanoscale modeling of carbon nanotubes and nanocomposites, new nanoscale effects, unique evaluations of the effective thickness of carbon nanotubes under different loads, new data on which size of carbon nanotubes is safer and many other topics. Extensive bibliography concerning all these topics is included along with the lucid short reviews. Numerous illustrations are provided for molecular dynamic simulations, fascinating nanoscale phenomena and remarkable new effects. It is of interest to a wide range of researchers and students.
Book Synopsis Molecular Dynamics by : Lichang Wang
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Book Synopsis Molecular Dynamics Simulations of Disordered Materials by : Carlo Massobrio
Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.
Book Synopsis Theory and Simulation in Physics for Materials Applications by : Elena V. Levchenko
Download or read book Theory and Simulation in Physics for Materials Applications written by Elena V. Levchenko and published by Springer Nature. This book was released on 2020-02-14 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.
Book Synopsis Trends in Computational Nanomechanics by : Traian Dumitrica
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.
Book Synopsis Molecular Mechanisms in Materials by : Sidney Yip
Download or read book Molecular Mechanisms in Materials written by Sidney Yip and published by MIT Press. This book was released on 2023-10-24 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: A student-oriented introduction to understanding mechanisms at the atomistic level controlling macroscopic materials phenomena through molecular dynamics simulations. Machine-learning-based computation in materials innovation, performance optimization, and sustainability offers exciting opportunities at the mesoscale research frontier. Molecular Mechanisms in Materials presents research findings and insights about material behavior at the molecular level and its impact on macroscopic properties. The book’s fifteen essays represent author Sidney Yip’s work in atomistic modeling and materials simulation over more than five decades. The phenomena are grouped into five basic types: fluctuations in simple fluids, crystal melting, plasticity and fracture, glassy relaxations, and amorphous rheology, all focused on molecular mechanisms in base materials. The organizing principle of Molecular Mechanisms in Materials is multiscale modeling and simulation, where conceptual models and simulation techniques are linked across the micro-to-macro length and time scales to control the outcome of specific materials processes. Each essay addresses a specific standalone topic of materials phenomena while also recognizing the larger context of materials science and technology. Individual case studies serve both as standalone essays and companion pieces to each other. Indeed, the global transformation of science and technology is well underway: in his epilogue, Yip discusses the potential of artificial intelligence and machine learning to enhance future materials for societal benefits in the face of global challenges such as climate change, energy sustainability, infrastructure renewal, and nuclear arms control.
Book Synopsis Current Trends and Future Developments on (Bio-) Membranes by : Angelo Basile
Download or read book Current Trends and Future Developments on (Bio-) Membranes written by Angelo Basile and published by Elsevier. This book was released on 2017-08-11 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Current Trends and Future Developments on (Bio-) Membranes: Silica Membranes: Preparation, Modelling, Application, and Commercialization discusses one of the most promising inorganic membranes, namely silica membranes, and their different applications. In the field of membrane separation technology, silica membranes play a key role in the future of the chemical industry as one of the most promising alternatives for separations at high temperatures and aggressive media. This book details the latest research findings, along with the potential industrial applications of an area that has seen growing research activity on various type of membranes due to the necessity of gas separation and water treatment processes. Many industrial companies and academic centers will find immense interest in learning about the best strategies for carrying out these processes. Reviews available methods for the characterization, preparation, and applications of silica membranes Includes new and emerging modeling methods Discusses silica membrane applications for hydrogen production and applications in CO2 capturing, water treatment, and pervaporation
Book Synopsis Advances in Materials Science Research. Volume 34 by : Maryann C. Wythers
Download or read book Advances in Materials Science Research. Volume 34 written by Maryann C. Wythers and published by . This book was released on 2018-10-05 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Materials Science Research. Volume 34 begins with a review of results on the modelling of the plasma-assisted growth of vertically aligned carbon nanostructures (VACNs). Growth of carbon nanofibers, single-walled carbon nanotubes and other carbon nanostructures are considered, as well as studies that use the mechanistic models based on mass balance equations for species. Next, data on the application of Rayleigh and Mandelstam-Brillouin scattering (RMBS) spectroscopy to controlling the elastic, elasto-optic, optical parameters of inorganic glasses, crystals, and glass-crystalline materials is reviewed. The possibilities of using RMBS spectroscopy for research and development of materials for optical and electro-optical fiber drawing, as well as glasses doped with rare earth ions and quantum dots, are considered. The authors go on to propose that the purification of graphene from heavy metals can be performed by bombardment with noble gas clusters. The method of molecular dynamics is used to study the removal of copper, lead, and mercury from graphene by irradiating the target using a beam of Ar13 or Xe13 clusters with energies of 530 eV at angles of incidence 0°, 45°, 60°, and 90°. As an indispensable component of future flexible electronics, flexible resistive switching memories have recently garnered great interest globally. As such, a comprehensive review on the recent progress in this field is presented with a particular emphasis on materials and devices. A short discussion on the current challenges and future prospects of flexible resistive switching memories is also provided. Following this, the authors aim to present a comprehensive examination of the different catalysts used in hydroisomerization reactions, focusing: the acid support, mainly zeolites, the precious metals that offer the hydrogenating sites and the methodologies used to produce effective bifunctional catalysts. The catalysts used in industrial refining processes as well as new research trends are surveyed. A fast, efficient and versatile route for the synthesis of 4,4-diaminotriarylmethanes using Sr(DS)2 as a Lewis acid-surfactant-combined catalyst (LASCs) in the presence of N,N-dimethyl aniline and aryl aldehydes is reported in closing. LASCs not only act as a Lewis acid to activate substrate molecules, but also serve as a surfactant to form stable colloidal dispersion systems with organic substrates.
Book Synopsis Informatics for Materials Science and Engineering by : Krishna Rajan
Download or read book Informatics for Materials Science and Engineering written by Krishna Rajan and published by Butterworth-Heinemann. This book was released on 2013-07-10 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials informatics: a ‘hot topic’ area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis. The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche"—and the resulting complex, multi-factor analyses required to understand it—means that interest, investment, and research are revisiting informatics approaches as a solution. This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science. This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field. Identifies and analyzes interdisciplinary strategies (including combinatorial and high throughput approaches) that accelerate materials development cycle times and reduces associated costs Mathematical and computational analysis aids formulation of new structure-property correlations among large, heterogeneous, and distributed data sets Practical examples, computational tools, and software analysis benefits rapid identification of critical data and analysis of theoretical needs for future problems
Download or read book Molecular Dynamics written by Goodfellow and published by CRC Press. This book was released on 1990 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics is an important technique with applications in many areas, including drug design, protein engineering, macromolecular structure determination, and molecular recognition. This book concentrates on these exciting applications while briefly summarizing the essential mathematical background. Using standard molecular dynamics and related algorithms, results are presented on protein, carbohydrate, and nucleotide modeling and dynamics. Chapters covering relatively new applications, such as simulated annealing protocol and the free energy perturbation method, are also included. Molecular biologists, biochemists, and researchers in structural molecular biology, chemistry, crystallography, and computer modelling will find this book a useful reference resource.
Book Synopsis New Horizons in Computational Chemistry Software by : Michael Filatov
Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
