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Free Energy Computations
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics.
Free Energy Computations: A Mathematical Perspective
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics./a
Mathematical Methods for the Magnetohydrodynamics of Liquid Metals
This comprehensive text focuses on mathematical and numerical techniques for the simulation of magnetohydrodynamic phenomena, with an emphasis laid on the magnetohydrodynamics of liquid metals, and on a prototypical industrial application. Aimed at research mathematicians, engineers, and physicists, as well as those working in industry, and starting from a good understanding of the physics at play, the approach is a highly mathematical one, based on the rigorous analysis of the equations at hand, and a solid numerical analysis to found the simulations. At each stage of the exposition, examples of numerical simulations are provided, first on academic test cases to illustrate the approach, next on benchmarks well documented in the professional literature, and finally, whenever possible, on real industrial cases.
Multiscale Methods in Science and Engineering
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 Problems and Methods in Numerical Simulations
This volume aims to disseminate a number of new ideas that have emerged in the last few years in the field of numerical simulation, all bearing the common denominator of the "multiscale" or "multilevel" paradigm. This covers the presence of multiple relevant "scales" in a physical phenomenon; the detection and representation of "structures", localized in space or in frequency, in the solution of a mathematical model; the decomposition of a function into "details" that can be organized and accessed in decreasing order of importance; and the iterative solution of systems of linear algebraic equations using "multilevel" decompositions of finite dimensional spaces.
Numerical Analysis of Multiscale Computations
This book is a snapshot of current research in multiscale modeling, computations and applications. It covers fundamental mathematical theory, numerical algorithms as well as practical computational advice for analysing single and multiphysics models containing a variety of scales in time and space. Complex fluids, porous media flow and oscillatory dynamical systems are treated in some extra depth, as well as tools like analytical and numerical homogenization, and fast multipole method.
Multiscale Modeling and Simulation in Science
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 ot...
Numerical Methods for Non-Newtonian Fluids
Handbook of Numerical Methods for Hyperbolic Problems explores the changes that have taken place in the past few decades regarding literature in the design, analysis and application of various numerical algorithms for solving hyperbolic equations. This volume provides concise summaries from experts in different types of algorithms, so that readers can find a variety of algorithms under different situations and readily understand their relative advantages and limitations.
Stochastic Dynamics Out of Equilibrium
Stemming from the IHP trimester "Stochastic Dynamics Out of Equilibrium", this collection of contributions focuses on aspects of nonequilibrium dynamics and its ongoing developments. It is common practice in statistical mechanics to use models of large interacting assemblies governed by stochastic dynamics. In this context "equilibrium" is understood as stochastically (time) reversible dynamics with respect to a prescribed Gibbs measure. Nonequilibrium dynamics correspond on the other hand to irreversible evolutions, where fluxes appear in physical systems, and steady-state measures are unknown. The trimester, held at the Institut Henri Poincaré (IHP) in Paris from April to July 2017, comprised various events relating to three domains (i) transport in non-equilibrium statistical mechanics; (ii) the design of more efficient simulation methods; (iii) life sciences. It brought together physicists, mathematicians from many domains, computer scientists, as well as researchers working at the interface between biology, physics and mathematics. The present volume is indispensable reading for researchers and Ph.D. students working in such areas.
