Multiscale Computational Methods In Chemistry And Physics
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Multiscale Computational Methods In Chemistry And Physics
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Author : Achi Brandt
language : en
Publisher:
Release Date : 2001
Multiscale Computational Methods In Chemistry And Physics written by Achi Brandt and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Chemistry categories.
This book brings together interdisciplinary contributions ranging from applied mathematics, theoretical physics, quantum chemistry and molecular biology, all addressing various facets of the problem to connect the many different scales that one has to deal with in the computer simulation of many systems of interest in chemistry (e.g. polymeric materials, biological molecules, clusters, surface and interface structure). Particular emphasis is on the "multigrid technique" and its applications, ranging from electronic structure calculations to the statistical mechanics of polymers.
Computational Multiscale Modeling Of Fluids And Solids
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Author : Martin Oliver Steinhauser
language : en
Publisher: Springer Nature
Release Date : 2022-07-28
Computational Multiscale Modeling Of Fluids And Solids written by Martin Oliver Steinhauser and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-28 with Science categories.
The expanded 3rd edition of this established textbook offers an updated overview and review of the computational physics techniques used in materials modelling over different length and time scales. It describes in detail the theory and application of some of the most important methods used to simulate materials across the various levels of spatial and temporal resolution. Quantum mechanical methods such as the Hartree-Fock approximation for solving the Schrödinger equation at the smallest spatial resolution are discussed as well as the Molecular Dynamics and Monte-Carlo methods on the micro- and meso-scale up to macroscopic methods used predominantly in the Engineering world such as Finite Elements (FE) or Smoothed Particle Hydrodynamics (SPH). Extensively updated throughout, this new edition includes additional sections on polymer theory, statistical physics and continuum theory, the latter being the basis of FE methods and SPH. Each chapter now first provides an overview of the key topics covered, with a new “key points” section at the end. The book is aimed at beginning or advanced graduate students who want to enter the field of computational science on multi-scales. It provides an in-depth overview of the basic physical, mathematical and numerical principles for modelling solids and fluids on the micro-, meso-, and macro-scale. With a set of exercises, selected solutions and several case studies, it is a suitable book for students in physics, engineering, and materials science, and a practical reference resource for those already using materials modelling and computational methods in their research.
Multiscale Methods In Science And Engineering
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Author : Björn Engquist
language : en
Publisher: Springer
Release Date : 2009-09-02
Multiscale Methods In Science And Engineering written by Björn Engquist and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-02 with Mathematics categories.
Multiscale problems naturally pose severe challenges for computational science and engineering. The smaller scales must be well resolved over the range of the larger scales. Challenging multiscale problems are very common and are found in e.g. materials science, fluid mechanics, electrical and mechanical engineering. Homogenization, subgrid modelling, heterogeneous multiscale methods, multigrid, multipole, and adaptive algorithms are examples of methods to tackle these problems. This volume is an overview of current mathematical and computational methods for problems with multiple scales with applications in chemistry, physics and engineering.
Multiscale Methods In Science And Engineering
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Author : Björn Engquist
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-05-24
Multiscale Methods In Science And Engineering written by Björn Engquist and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-05-24 with Mathematics categories.
Multiscale problems naturally pose severe challenges for computational science and engineering. The smaller scales must be well resolved over the range of the larger scales. Challenging multiscale problems are very common and are found in e.g. materials science, fluid mechanics, electrical and mechanical engineering. Homogenization, subgrid modelling, heterogeneous multiscale methods, multigrid, multipole, and adaptive algorithms are examples of methods to tackle these problems. This volume is an overview of current mathematical and computational methods for problems with multiple scales with applications in chemistry, physics and engineering.
Multi Scale Quantum Models For Biocatalysis
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Author : Darrin M. York
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-05-30
Multi Scale Quantum Models For Biocatalysis written by Darrin M. York and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-30 with Science categories.
“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Multiscale Modeling And Simulation In Science
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Author : Björn Engquist
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-02-11
Multiscale Modeling And Simulation In Science written by Björn Engquist and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-11 with Computers categories.
Most problems in science involve many scales in time and space. An example is turbulent ?ow where the important large scale quantities of lift and drag of a wing depend on the behavior of the small vortices in the boundarylayer. Another example is chemical reactions with concentrations of the species varying over seconds and hours while the time scale of the oscillations of the chemical bonds is of the order of femtoseconds. A third example from structural mechanics is the stress and strain in a solid beam which is well described by macroscopic equations but at the tip of a crack modeling details on a microscale are needed. A common dif?culty with the simulation of these problems and many others in physics, chemistry and biology is that an attempt to represent all scales will lead to an enormous computational problem with unacceptably long computation times and large memory requirements. On the other hand, if the discretization at a coarse level ignoresthe?nescale informationthenthesolutionwillnotbephysicallymeaningful. The in?uence of the ?ne scales must be incorporated into the model. This volume is the result of a Summer School on Multiscale Modeling and S- ulation in Science held at Boso ¤n, Lidingo ¤ outside Stockholm, Sweden, in June 2007. Sixty PhD students from applied mathematics, the sciences and engineering parti- pated in the summer school.
Multiscale Simulations For Electrochemical Devices
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Author : Ryoji Asahi
language : en
Publisher: CRC Press
Release Date : 2020-01-03
Multiscale Simulations For Electrochemical Devices written by Ryoji Asahi and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-01-03 with Science categories.
Environmental protection and sustainability are major concerns in today’s world, and a reduction in CO2 emission and the implementation of clean energy are inevitable challenges for scientists and engineers today. The development of electrochemical devices, such as fuel cells, Li-ion batteries, and artificial photosynthesis, is vital for solving environmental problems. A practical device requires designing of materials and operational systems; however, a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is absent. In this situation, multiscale simulations play an important role. This book compiles and details cutting-edge research and development of atomistic, nanoscale, microscale, and macroscale computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. The authors have been involved in the development of energy materials and devices for many years. In each chapter, after reviewing the calculation methods commonly used in the field, the authors focus on a specific computational approach that is applied to a realistic problem crucial for device improvement. They introduce the simulation technique not only as an analysis tool to explain experimental results but also as a design tool in the scale of interest. At the end of each chapter, a future perspective is added as a guide for the extension of research. Therefore, this book is suitable as a textbook or a reference on multiscale simulations and will appeal to anyone interested in learning practical simulations and applying them to problems in the development of frontier and futuristic electrochemical devices.
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.
Computational Multiscale Modeling Of Fluids And Solids
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Author : Martin Steinhauser
language : en
Publisher: Springer
Release Date : 2009-09-02
Computational Multiscale Modeling Of Fluids And Solids written by Martin Steinhauser and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-02 with Science categories.
Devastatingly simple, yet hugely effective, the concept of this timely text is to provide a comprehensive overview of computational physics methods and techniques used for materials modeling on different length and time scales. Each chapter first provides an overview of the physical basic 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.
Principles Of Multiscale Modeling
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Author : Weinan E
language : en
Publisher: Cambridge University Press
Release Date : 2011-07-07
Principles Of Multiscale Modeling written by Weinan E 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 2011-07-07 with Mathematics categories.
A systematic discussion of the fundamental principles, written by a leading contributor to the field.