Multiscale Dynamics Simulations

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Multiscale Dynamics Simulations

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Author : Dennis R. Salahub
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-09-24

Multiscale Dynamics Simulations written by Dennis R. Salahub and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-24 with Science categories.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

Multiscale Dynamics Simulations Nano And Nano Bio Systems In Complex Environments

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Author : Dennis R. Salahub
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-10-01

Multiscale Dynamics Simulations Nano And Nano Bio Systems In Complex Environments written by Dennis R. Salahub and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-01 with Science categories.

Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.

Multiscale Modeling For Process Safety Applications

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Author : Arnab Chakrabarty
language : en
Publisher: Butterworth-Heinemann
Release Date : 2015-11-29

Multiscale Modeling For Process Safety Applications written by Arnab Chakrabarty and has been published by Butterworth-Heinemann this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-29 with Technology & Engineering categories.

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Multiscale Modeling And Analysis For Materials Simulation

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Author : Weizhu Bao
language : en
Publisher: World Scientific
Release Date : 2012

Multiscale Modeling And Analysis For Materials Simulation written by Weizhu Bao and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Mathematics categories.

The Institute for Mathematical Sciences at the National University of Singapore hosted a two-month research program on "Mathematical Theory and Numerical Methods for Computational Materials Simulation and Design" from 1 July to 31 August 2009. As an important part of the program, tutorials and special lectures were given by leading experts in the fields for participating graduate students and junior researchers. This invaluable volume collects four expanded lecture notes with self-contained tutorials. They cover a number of aspects on multiscale modeling, analysis and simulations for problems arising from materials science including some critical components in computational prediction of materials properties such as the multiscale properties of complex materials, properties of defects, interfaces and material microstructures under different conditions, critical issues in developing efficient numerical methods and analytic frameworks for complex and multiscale materials models. This volume serves to inspire graduate students and researchers who choose to embark into original research work in these fields.

Multiscale Modeling In Solid Mechanics

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Author : Ugo Galvanetto
language : en
Publisher: World Scientific
Release Date : 2010

Multiscale Modeling In Solid Mechanics written by Ugo Galvanetto and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Technology & Engineering categories.

This unique volume presents the state of the art in the field of multiscale modeling in solid mechanics, with particular emphasis on computational approaches. For the first time, contributions from both leading experts in the field and younger promising researchers are combined to give a comprehensive description of the recently proposed techniques and the engineering problems tackled using these techniques. The book begins with a detailed introduction to the theories on which different multiscale approaches are based, with regards to linear homogenization as well as various nonlinear approaches. It then presents advanced applications of multiscale approaches applied to nonlinear mechanical problems. Finally, the novel topic of materials with self-similar structure is discussed.

Multiphysics And Multiscale Modeling

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Author : Young W. Kwon
language : en
Publisher: CRC Press
Release Date : 2015-10-05

Multiphysics And Multiscale Modeling written by Young W. Kwon and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-05 with Science categories.

Written to appeal to a wide field of engineers and scientists who work on multiscale and multiphysics analysis, Multiphysics and Multiscale Modeling: Techniques and Applications is dedicated to the many computational techniques and methods used to develop man-made systems as well as understand living systems that exist in nature. Presenting a body

Modeling Materials

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Author : Ellad B. Tadmor
language : en
Publisher: Cambridge University Press
Release Date : 2011-11-24

Modeling Materials written by Ellad B. Tadmor and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-24 with Science categories.

Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.

Multiscale Simulation Methods For Nanomaterials

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Author : Richard B. Ross
language : en
Publisher: John Wiley & Sons
Release Date : 2008-01-14

Multiscale Simulation Methods For Nanomaterials written by Richard B. Ross and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-01-14 with Science categories.

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Computational Multiscale Modeling Of Fluids And Solids

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Author : Martin Oliver Steinhauser
language : en
Publisher: Springer
Release Date : 2016-11-29

Computational Multiscale Modeling Of Fluids And Solids written by Martin Oliver Steinhauser and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-29 with Science categories.

The idea of the book is to provide a comprehensive overview of computational physics methods and techniques, that are used for materials modeling on different length and time scales. Each chapter first provides an overview of the basic physical principles which are the basis for the numerical and mathematical modeling on the respective length-scale. The book includes the micro-scale, the meso-scale and the macro-scale, and the chapters follow this classification. The book explains in detail many tricks of the trade of some of the most important methods and techniques that are used to simulate materials on the perspective levels of spatial and temporal resolution. Case studies are included to further illustrate some methods or theoretical considerations. Example applications for all techniques are provided, some of which are from the author’s own contributions to some of the research areas. The second edition has been expanded by new sections in computational models on meso/macroscopic scales for ocean and atmosphere dynamics. Numerous applications in environmental physics and geophysics had been added.

Multiscale Materials Modeling

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Author : Siegfried Schmauder
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2016-08-22

Multiscale Materials Modeling written by Siegfried Schmauder and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-22 with Science categories.

This book presents current spatial and temporal multiscaling approaches of materials modeling. Recent results demonstrate the deduction of macroscopic properties at the device and component level by simulating structures and materials sequentially on atomic, micro- and mesostructural scales. The book covers precipitation strengthening and fracture processes in metallic alloys, materials that exhibit ferroelectric and magnetoelectric properties as well as biological, metal-ceramic and polymer composites. The progress which has been achieved documents the current state of art in multiscale materials modelling (MMM) on the route to full multi-scaling. Contents: Part I: Multi-time-scale and multi-length-scale simulations of precipitation and strengthening effects Linking nanoscale and macroscale Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics, and Phase-Field simulations Multiscale modeling predictions of age hardening curves in Al-Cu alloys Kinetic Monte Carlo modeling of shear-coupled motion of grain boundaries Product Properties of a two-phase magneto-electric composite Part II: Multiscale simulations of plastic deformation and fracture Niobium/alumina bicrystal interface fracture Atomistically informed crystal plasticity model for body-centred cubic iron FE2AT ・ finite element informed atomistic simulations Multiscale fatigue crack growth modeling for welded stiffened panels Molecular dynamics study on low temperature brittleness in tungsten single crystals Multi scale cellular automata and finite element based model for cold deformation and annealing of a ferritic-pearlitic microstructure Multiscale simulation of the mechanical behavior of nanoparticle-modified polyamide composites Part III: Multiscale simulations of biological and bio-inspired materials, bio-sensors and composites Multiscale Modeling of Nano-Biosensors Finite strain compressive behaviour of CNT/epoxy nanocomposites Peptide・zinc oxide interaction