Multiscale Computational Methods In Chemistry And Physics
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Multiscale Computational Methods in Chemistry and Physics by Achi Brandt,Jerzy Bernholc,Kurt Binder Pdf
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 by Martin Oliver Steinhauser Pdf
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.
Small scale features and processes occurring at nanometer and femtosecond scales have a profound impact on what happens at a larger scale and over an extensive period of time. The primary objective of this volume is to reflect the state-of-the-art in multiscale mathematics, modeling, and simulations and to address the following barriers: What is the information that needs to be transferred from one model or scale to another and what physical principles must be satisfied during thetransfer of information? What are the optimal ways to achieve such transfer of information? How can variability of physical parameters at multiple scales be quantified and how can it be accounted for to ensure design robustness?The multiscale approaches in space and time presented in this volume are grouped into two main categories: information-passing and concurrent. In the concurrent approaches various scales are simultaneously resolved, whereas in the information-passing methods the fine scale is modeled and its gross response is infused into the continuum scale. The issue of reliability of multiscale modeling and simulation tools which focus on a hierarchy of multiscale models and an a posteriori model of errorestimation including uncertainty quantification, is discussed in several chapters. Component software that can be effectively combined to address a wide range of multiscale simulations is also described. Applications range from advanced materials to nanoelectromechanical systems (NEMS), biologicalsystems, and nanoporous catalysts where physical phenomena operates across 12 orders of magnitude in time scales and 10 orders of magnitude in spatial scales.This volume is a valuable reference book for scientists, engineers and graduate students practicing in traditional engineering and science disciplines as well as in emerging fields of nanotechnology, biotechnology, microelectronics and energy.
Multi-scale Quantum Models for Biocatalysis by Darrin M. York,Tai-Sung Lee Pdf
“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.
Computational Methods for Macromolecules: Challenges and Applications by Tamar Schlick,Hin H. Gan Pdf
This special volume collects invited articles by participants of the Third International Workshop on Methods for Macromolecular Modeling, Courant Institute of Mathematical Sciences, Oct. 12-14, 2000. Leading developers of methods for biomolecular simulations review advances in Monte Carlo and molecular dynamics methods, free energy computational methods, fast electrostatics (particle-mesh Ewald and fast multipole methods), mathematics, and molecular neurobiology, nucleic acid simulations, enzyme reactions, and other essential applications in biomolecular simulations. A Perspectives article by the editors assesses the directions and impact of macromolecular modeling research, including genomics and proteomics. These reviews and original papers by applied mathematicians, theoretical chemists, biomedical researchers, and physicists are of interest to interdisciplinary research students, developers and users of biomolecular methods in academia and industry.
Multiscale Methods in Science and Engineering by Björn Engquist,Per Lötstedt,Olof Runborg Pdf
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 by Björn Engquist,Per Lötstedt,Olof Runborg Pdf
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 Modeling and Simulation in Science by Björn Engquist,Per Lötstedt,Olof Runborg Pdf
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.
Reviews in Computational Chemistry, Volume 26 by Kenny B. Lipkowitz,Thomas R. Cundari,Donald B. Boyd Pdf
Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.
Computational Multiscale Modeling of Fluids and Solids by Martin Oliver Steinhauser Pdf
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 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. The chapters follow this classification. The book will explain 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 occasionally 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. Methods are explained, if possible, on the basis of the original publications but also references to standard text books established in the various fields are mentioned.
Effective Computational Methods for Wave Propagation by Nikolaos A. Kampanis,Vassilios Dougalis,John A. Ekaterinaris Pdf
Due to the increase in computational power and new discoveries in propagation phenomena for linear and nonlinear waves, the area of computational wave propagation has become more significant in recent years. Exploring the latest developments in the field, Effective Computational Methods for Wave Propagation presents several modern, valuable
Multiscale Modelling and Simulation by Sabine Attinger,Petros Koumoutsakos Pdf
In August 2003, ETHZ Computational Laboratory (CoLab), together with the Swiss Center for Scientific Computing in Manno and the Universit della Svizzera Italiana (USI), organized the Summer School in "Multiscale Modelling and Simulation" in Lugano, Switzerland. This summer school brought together experts in different disciplines to exchange ideas on how to link methodologies on different scales. Relevant examples of practical interest include: structural analysis of materials, flow through porous media, turbulent transport in high Reynolds number flows, large-scale molecular dynamic simulations, ab-initio physics and chemistry, and a multitude of others. Though multiple scale models are not new, the topic has recently taken on a new sense of urgency. A number of hybrid approaches are now created in which ideas coming from distinct disciplines or modelling approaches are unified to produce new and computationally efficient techniques
Modeling Materials by Ellad B. Tadmor,Ronald E. Miller Pdf
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 Simulations for Electrochemical Devices by Ryoji Asahi Pdf
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.
