Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics
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Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics
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Author : Stavros C. Farantos
language : en
Publisher: Springer
Release Date : 2014-09-22
Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics written by Stavros C. Farantos and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-22 with Science categories.
This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.
Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics
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Author : Stavros Farantos
language : en
Publisher: Springer
Release Date : 2014-09-26
Nonlinear Hamiltonian Mechanics Applied To Molecular Dynamics written by Stavros Farantos and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-26 with Science categories.
This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied. Vibrationally excited and reacting molecules are nonlinear dynamical systems, and thus, nonlinear mechanics is the proper theory to elucidate molecular dynamics by investigating invariant structures in phase space. Intramolecular energy transfer, and the breaking and forming of a chemical bond have now found a rigorous explanation by studying phase space structures.
Structure Preserving Integrators In Nonlinear Structural Dynamics And Flexible Multibody Dynamics
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Author : Peter Betsch
language : en
Publisher: Springer
Release Date : 2016-05-10
Structure Preserving Integrators In Nonlinear Structural Dynamics And Flexible Multibody Dynamics written by Peter Betsch and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-10 with Technology & Engineering categories.
This book focuses on structure-preserving numerical methods for flexible multibody dynamics, including nonlinear elastodynamics and geometrically exact models for beams and shells. It also deals with the newly emerging class of variational integrators as well as Lie-group integrators. It discusses two alternative approaches to the discretization in space of nonlinear beams and shells. Firstly, geometrically exact formulations, which are typically used in the finite element community and, secondly, the absolute nodal coordinate formulation, which is popular in the multibody dynamics community. Concerning the discretization in time, the energy-momentum method and its energy-decaying variants are discussed. It also addresses a number of issues that have arisen in the wake of the structure-preserving discretization in space. Among them are the parameterization of finite rotations, the incorporation of algebraic constraints and the computer implementation of the various numerical methods. The practical application of structure-preserving methods is illustrated by a number of examples dealing with, among others, nonlinear beams and shells, large deformation problems, long-term simulations and coupled thermo-mechanical multibody systems. In addition it links novel time integration methods to frequently used methods in industrial multibody system simulation.
Simulating Hamiltonian Dynamics
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Author : Benedict Leimkuhler
language : en
Publisher: Cambridge University Press
Release Date : 2004
Simulating Hamiltonian Dynamics written by Benedict Leimkuhler 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 2004 with Mathematics categories.
Geometric integrators are time-stepping methods, designed such that they exactly satisfy conservation laws, symmetries or symplectic properties of a system of differential equations. In this book the authors outline the principles of geometric integration and demonstrate how they can be applied to provide efficient numerical methods for simulating conservative models. Beginning from basic principles and continuing with discussions regarding the advantageous properties of such schemes, the book introduces methods for the N-body problem, systems with holonomic constraints, and rigid bodies. More advanced topics treated include high-order and variable stepsize methods, schemes for treating problems involving multiple time-scales, and applications to molecular dynamics and partial differential equations. The emphasis is on providing a unified theoretical framework as well as a practical guide for users. The inclusion of examples, background material and exercises enhance the usefulness of the book for self-instruction or as a text for a graduate course on the subject.
Computational Molecular Dynamics Challenges Methods Ideas
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Author : Peter Deuflhard
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computational Molecular Dynamics Challenges Methods Ideas written by Peter Deuflhard 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 2012-12-06 with Mathematics categories.
On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries. In the course of the symposium, the speakers agreed to produce a representative volume that combines survey articles and original papers (all refereed) to give an impression of the present state of the art of Molecular Dynamics. The 29 articles of the book reflect the main topics of the Berlin meeting which were i) Conformational Dynamics, ii) Thermodynamic Modelling, iii) Advanced Time-Stepping Algorithms, iv) Quantum-Classical Simulations and Fast Force Field and v) Fast Force Field Evaluation.
Dynamics Of Glassy Crystalline And Liquid Ionic Conductors
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Author : Junko Habasaki
language : en
Publisher: Springer
Release Date : 2016-10-19
Dynamics Of Glassy Crystalline And Liquid Ionic Conductors written by Junko Habasaki and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-10-19 with Science categories.
This book discusses the physics of the dynamics of ions in various ionically conducting materials, and applications including electrical energy generation and storage. The experimental techniques for measurements and characterization, molecular dynamics simulations, the theories of ion dynamics, and applications are all addressed by the authors, who are experts in their fields. The experimental techniques of measurement and characterization of dynamics of ions in glassy, crystalline, and liquid ionic conductors are introduced with the dual purpose of introducing the reader to the experimental activities of the field, and preparing the reader to understand the physical quantities derived from experiments. These experimental techniques include calorimetry, conductivity relaxation, nuclear magnetic resonance, light scattering, neutron scattering, and others. Methods of molecular dynamics simulations are introduced to teach the reader to utilize the technique for practical applications to specific problems. The results elucidate the dynamics of ions on some issues that are not accessible by experiments. The properties of ion dynamics in glassy, crystalline and liquid ionic conductors brought forth by experiments and simulations are shown to be universal, i.e. independent of physical and chemical structure of the ionic conductor as long as ion-ion interaction is the dominant factor. Moreover these universal properties of ion dynamics are shown to be isomorphic to other complex interacting systems including the large class of glass-forming materials with or without ionic conductivity.By covering the basic concepts, theories/models, experimental techniques and data, molecular dynamics simulations, and relating them together, Dynamics of Glassy, Crystalline and Liquid Ionic Conductors will be of great interest to many in basic and applied research areas from the broad and diverse communities of condensed matter physicists, chemists, materials scientists and engineers. The book also provides the fundamentals for an introduction to the field and it is written in such a way that can be used for teaching courses either at the undergraduate or graduate level in academic institutions.
Hamiltonian Dynamical Systems
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Author : R.S MacKay
language : en
Publisher: CRC Press
Release Date : 1987-01-01
Hamiltonian Dynamical Systems written by R.S MacKay and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1987-01-01 with Mathematics categories.
Classical mechanics is a subject that is teeming with life. However, most of the interesting results are scattered around in the specialist literature, which means that potential readers may be somewhat discouraged by the effort required to obtain them. Addressing this situation, Hamiltonian Dynamical Systems includes some of the most significant papers in Hamiltonian dynamics published during the last 60 years. The book covers bifurcation of periodic orbits, the break-up of invariant tori, chaotic behavior in hyperbolic systems, and the intricacies of real systems that contain coexisting order and chaos. It begins with an introductory survey of the subjects to help readers appreciate the underlying themes that unite an apparently diverse collection of articles. The book concludes with a selection of papers on applications, including in celestial mechanics, plasma physics, chemistry, accelerator physics, fluid mechanics, and solid state mechanics, and contains an extensive bibliography. The book provides a worthy introduction to the subject for anyone with an undergraduate background in physics or mathematics, and an indispensable reference work for researchers and graduate students interested in any aspect of classical mechanics.
Laser Spectroscopy Of Highly Vibrationally Excited Molecules
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Author : Vladilen Stepanovich Letokhov
language : en
Publisher: CRC Press
Release Date : 2021-07-29
Laser Spectroscopy Of Highly Vibrationally Excited Molecules written by Vladilen Stepanovich Letokhov and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-07-29 with Science categories.
Laser spectroscopy has been perfected over the last fifteen years to become a precise tool for the investigation of highly vibrationally excited molecules. Intense infrared laser radiation permits both the multiple-photon resonant excitation and the dissociation of polyatomic molecules. In this book, the latest results of some of the foremost Soviet researchers are published for the first time in the West. Laser Spectroscopy of Highly Vibrationally Excited Molecules contains a comprehensive study of both the experimental and theoretical aspects of the basic photophysical interactions that occur in these processes. The book first focuses on the nonlinear interaction between the resonant vibrational mode and the intense infrared field and then examines the nonlinear interaction between the vibrational modes themselves due to anharmonicity. These interrelated processes determine all the characteristics of polyatomic molecules in an infrared field. The book also discusses related phenomena such as spectra broadening, optical resonance, photon echoes, and dynamical chaos. It includes examples of multiple-photon resonant excitation such as the excitation of OsO4 by CO^O2 laser radiation, which is detected by the visible luminescence that results. This book will be of great interest to researchers and postgraduate students in infrared laser spectroscopy and the laser chemistry of molecules and applications of isotope separation.
Current And Future Directions In Applied Mathematics
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Author : Mark Alber
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Current And Future Directions In Applied Mathematics written by Mark Alber 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 2012-12-06 with Mathematics categories.
Mark Alber, Bei Hu and Joachim Rosenthal ... ... vii Part I Some Remarks on Applied Mathematics Roger Brockett ... ... ... ... ... 1 Mathematics is a Profession Christopher 1. Byrnes ... ... ... ... . 4 Comments on Applied Mathematics Avner Friedman ... ... ... ... . . 9 Towards an Applied Mathematics for Computer Science Jeremy Gunawardena ... ... ... ... . 11 Infomercial for Applied Mathematics Darryl Holm ... ... ... ... ... 15 On Research in Mathematical Economics M. Ali Khan ... ... ... ... ... 21 Applied Mathematics in the Computer and Communications Industry Brian Marcus ... ... ... ... ... 25 'frends in Applied Mathematics Jerrold E. Marsden ... ... ... ... 28 Applied Mathematics as an Interdisciplinary Subject Clyde F. Martin ... ... ... ... . 31 vi Contents Panel Discussion on Future Directions in Applied Mathe matics Laurence R. Taylor ... ... ... ... 38 Part II Feedback Stabilization of Relative Equilibria for Mechanical Systems with Symmetry A.M. Bloch, J.E. Marsden and G. Sanchez ... ... . 43 Oscillatory Descent for Function Minimization R. Brockett ... ... ... ... ... 65 On the Well-Posedness of the Rational Covariance Extension Problem C. l. Byrnes, H.J. Landau and A. Lindquist ... ... 83 Singular Limits in Fluid Mechanics P. Constantin ... ... ... ... ... 109 Singularities and Defects in Patterns Far from Threshold N.M. Ercolani ... ... ... ... ... 137 Mathematical Modeling and Simulation for Applications of Fluid Flow in Porous Media R.E. Ewing ... ... ... ... ... 161 On Loeb Measure Spaces and their Significance for N on Cooperative Game Theory M.A. Khan and Y. Sun ... ... ... ... 183 Mechanical Systems with Symmetry, Variational Principles, and Integration Algorithms J.E. Marsden and J.M. Wendlandt ... ... ... 219 Preface The applied sciences are faced with increasingly complex problems which call for sophisticated mathematical models.
Integration Algorithms And Classical Mechanics
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Author : Jerrold E. Marsden, George W. Patrick, and William F. Shadwick
language : en
Publisher: American Mathematical Soc.
Release Date :
Integration Algorithms And Classical Mechanics written by Jerrold E. Marsden, George W. Patrick, and William F. Shadwick and has been published by American Mathematical Soc. this book supported file pdf, txt, epub, kindle and other format this book has been release on with Mathematics categories.
Dedicated to the late Juan Carlos Simo, this volume contains the proceedings of a workshop held at the Fields Institute in October 1993. The articles focus on current algorithms for the integration of mechanical systems, from systems in celestial mechanics to coupled rigid bodies to fluid mechanics. The scope of the articles ranges from symplectic integration methods to energy-momentum methods and related themes.