Numerical Simulation in Molecular Dynamics : Numerics, Algorithms, Parallelization, Applications
Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided.
Numerical partial differential equations for environmental scientists and engineers : A first practical course
This book concerns the practical solution of Partial Differential Equations (PDEs). It reflects an interdisciplinary approach to problems occurring in natural environmental media: the hydrosphere, atmosphere, cryosphere, lithosphere, biosphere and ionosphere. It assumes the reader has gained some intuitive knowledge of PDE solution properties and now wants to solve some for real, in the context of practical problems arising in real situations. The practical aspect of this book is the infused focus on computation. It presents two major discretization methods - Finite Difference and Finite Element. The blend of theory, analysis, and implementation practicality supports solving and understanding complicated problems. It is divided into three parts. Part I is an overview of Finite Difference Methods. Part II focuses on Finite Element Methods, including an FEM tutorial. Part III deals with Inverse Methods, introducing formal approaches to practical problems which are ill-posed.
Numerical Mathematics and Advanced Applications ENUMATH 2019 ; European Conference, Egmond aan Zee, The Netherlands, September 30 - October 4
It contians basic aspects and new trends in numerical mathematics and scientific and industrial applications, all examined at the highest level of international expertise.
Nonlinear Finite Element Methods
Finite element methods have become ever more important to engineers as tools for design and optimization, now even for solving non-linear technological problems. However, several aspects must be considered for finite-element simulations which are specific for non-linear problems: These problems require the knowledge and the understanding of theoretical foundations and their finite-element discretization as well as algorithms for solving the non-linear equations. This book provides the reader with the required knowledge covering the complete field of finite element analyses in solid mechanics.
Mixed Finite Elements, Compatibility Conditions, and Applications : Lectures given at the C.I.M.E. Summer School held in Cetraro, Italy June 26–July 1, 2006
Since the early 70's, mixed finite elements have been the object of a wide and deep study by the mathematical and engineering communities. The fundamental role of this method for many application fields has been worldwide recognized and its use has been introduced in several commercial codes. An important feature of mixed finite elements is the interplay between theory and application. Discretization spaces for mixed schemes require suitable compatibilities, so that simple minded approximations generally do not work and the design of appropriate stabilizations gives rise to challenging mathematical problems.
Meshfree Methods for Partial Differential Equations IV
The numerical treatment of partial differential equations with particle methods and meshfree discretization techniques is a very active research field both in the mathematics and engineering community. Due to their independence of a mesh, particle schemes and meshfree methods can deal with large geometric changes of the domain more easily than classical discretization techniques. Furthermore, meshfree methods offer a promising approach for the coupling of particle models to continuous models. This volume of LNCSE is a collection of the proceedings papers of the Fourth International Workshop on Meshfree Methods held in September 2007 in Bonn. The articles address the different meshfree methods (SPH, PUM, GFEM, EFGM, RKPM, etc.) and their application in applied mathematics, physics and engineering. The volume is intended to foster this very active and exciting area of interdisciplinary research and to present recent advances and results in this field.
Meshfree Methods for Partial Differential Equations II
A Particle Strategy for Solving the Fokker-Planck Equation Modelling the Fiber Orientation Distribution in Steady Recirculating Flows Involving Short Fiber Suspensions.- Extended Meshfree Method for Elastic and Inelastic Media.- Meshfree Petrov-Galerkin Methods for the Incompressible Navier-Stokes Equations.- The ?-shape Based Natural Element Method in Solid and Fluid Mechanics.- A Particle-Partition of Unity Method Part VI: A p-robust Multilevel Solver.- Enriched Reproducing Kernel Approximation: Reproducing Functions with Discontinuous Derivatives.- Reproducing Kernel Element Interpolation: Globally Conforming I m/C n/P k Hierarchies.- Multi-scale Analysis Using Two Influence Radii in EFGM.- Solution of a Dynamic Main Crack Interaction with a System of Micro-Cracks by the Element Free Galerkin Method.- Finite Cover Method for Physically and Geometrically Nonlinear Problems.- A Numerical Scheme for Solving Incompressible and Low Mach Number Flows by the Finite Pointset Method.- SPH Renormalized Hybrid Methods for Conservation Laws: Applications to Free Surface Flows.- Discontinuous Radial Basis Function Approximations for Meshfree Methods.- Treating Moving Interfaces in Thermal Models with the C-NEM.- Bridging Scale Particle and Finite Element Methods.
Hierarchical Matrices : A Means to Efficiently Solve Elliptic Boundary Value Problems
Hierarchical matrices are an efficient framework for large-scale fully populated matrices arising, e.g., from the finite element discretization of solution operators of elliptic boundary value problems. In addition to storing such matrices, approximations of the usual matrix operations can be computed with logarithmic-linear complexity, which can be exploited to setup approximate preconditioners in an efficient and convenient way. Besides the algorithmic aspects of hierarchical matrices, the main aim of this book is to present their theoretical background. The book contains the existing approximation theory for elliptic problems including partial differential operators with nonsmooth coefficients.
Flux-corrected transport : Principles, algorithms, and applications
Addressing students and researchers as well as CFD practitioners, this book describes the state of the art in the development of high-resolution schemes based on the Flux-Corrected Transport (FCT) paradigm. Intended for readers who have a solid background in Computational Fluid Dynamics, the book begins with historical notes by J.P. Boris and D.L. Book. Review articles that follow describe recent advances in the design of FCT algorithms as well as various algorithmic aspects. The topics addressed in the book and its main highlights include: the derivation and analysis of classical FCT schemes with special emphasis on the underlying physical and mathematical constraints; flux limiting for hyperbolic systems; generalization of FCT to implicit time-stepping and finite element discretizations on unstructured meshes and its role as a subgrid scale model for Monotonically Integrated Large Eddy Simulation (MILES) of turbulent flows. The proposed enhancements of the FCT methodology also comprise the prelimiting and 'failsafe' adjustment of antidiffusive fluxes, the use of characteristic variables, and iterative flux correction. The cause and cure of detrimental clipping/terracing effects are discussed. Many numerical examples are presented for academic test problems and large-scale applications alike.
Finite Difference Computing with Exponential Decay Models
This text provides a very simple, initial introduction to the complete scientific computing pipeline: models, discretization, algorithms, programming, verification, and visualization. The pedagogical strategy is to use one case study – an ordinary differential equation describing exponential decay processes – to illustrate fundamental concepts in mathematics and computer science. The book is easy to read and only requires a command of one-variable calculus and some very basic knowledge about computer programming. Contrary to similar texts on numerical methods and programming, this text has a much stronger focus on implementation and teaches testing and software engineering in particular.
Dynamics of Flexible Multibody Systems : Rigid Finite Element Method
A new approach is presented for modelling multi-body systems, which constitutes a substantial enhancement of the Rigid Finite Element method. The new approach is based on homogeneous transformations and joint coordinates, and it yields the advantage that equations of motion are automatically generated for systems consisting of alternate rigid and flexible links. Apart from its simple physical interpretation and easy computer implementation, the method is also valuable for educational purposes since it impressively illustrates the impact of mechanical features on the mathematical model. This novel modelling approach is then applied to systems such as offshore-cranes and telescopic rapiers.
Domain Decomposition Methods for the Numerical Solution of Partial Differential Equations
Domain decomposition methods are divide and conquer methods for the parallel and computational solution of partial differential equations of elliptic or parabolic type. They include iterative algorithms for solving the discretized equations, techniques for non-matching grid discretizations and techniques for heterogeneous approximations. This book serves as an introduction to this subject, with emphasis on matrix formulations. The topics studied include Schwarz, substructuring, Lagrange multiplier and least squares-control hybrid formulations, multilevel methods, non-self adjoint problems, parabolic equations, saddle point problems (Stokes, porous media and optimal control), non-matching grid discretizations, heterogeneous models, fictitious domain methods, variational inequalities, maximum norm theory, eigenvalue problems, optimization problems and the Helmholtz scattering problem. Selected convergence theory is included.
Discontinuous Galerkin Methods for Viscous Incompressible Flow
Guido Kanschat reviews several discontinuous Galerkin schemes for elliptic and viscous flow problems. Setting out from Nitsche's method for weak boundary conditions, he studies the interior penalty and LDG methods. Combined with a stable advection discretization, they yield stable DG methods for linear flow problems of Stokes and Oseen type which are applied to the Navier-Stokes problem. The author not only presents the analytical techniques used to study these methods but also devotes a major discussion to the efficient numerical solution of discrete problems.
Design of adaptive finite Element software : The finite element toolbox ALBERTA
During the last years, scientific computing has become an important research branch located between applied mathematics and applied sciences and engineering. Highly efficient numerical methods are based on adaptive methods, higher order discretizations, fast linear and non-linear iterative solvers, multi-level algorithms, etc. Such methods are integrated in the adaptive finite element software ALBERTA. It is a toolbox for the fast and flexible implementation of efficient software for real life applications, based on modern algorithms. ALBERTA also serves as an environment for improving existent, or developing new numerical methods in an interplay with mathematical analysis and it allows the direct integration of such new or improved methods in existing simulation software.
Data Mining and Bioinformatics ; 1st International Workshop, VDMB 2006, Seoul, Korea, September 11, 2006, Revised Selected Papers
This volume contains the papers presented at the inaugural workshop on Data Mining and Bioinformatics at the 32nd International Conference on Very Large Data Bases (VLDB). The purpose of this workshop was to begin bringing - gether researchersfrom database, data mining, and bioinformatics areas to help leverage respective successes in each to the others.
Computational Contact Mechanics
Topics of this book span the range from spatial and temporal discretization techniques for contact and impact problems with small and finite deformations over investigations on the reliability of micromechanical contact models over emerging techniques for rolling contact mechanics to homogenization methods and multi-scale approaches in contact problems. Furthermore, solution algorithms for single- and multi-processor computing environments, enabling methods that span from multi-contact to multi-scale approaches are discussed together with numerical experiments related to soil mechanics using discontinuous deformation analysis.
IUTAM Symposium on Computational Methods in Contact Mechanics ; Proceedings of the IUTAM Symposium held in Hannover, Germany, November 5-8, 2006
This book contains the proceedings of the IUTAM Symposium held in Hanover, Germany, in November 2006. Coverage includes new mathematical techniques like multi-level approaches, new discretization techniques like the mortar-method, advanced applications of unilateral contact to masonry structures, decohesion analysis and tractive rolling of tires. It provides a good overview of modern techniques and state-of-the-art discretizations schemes applied in contact mechanics. Coverage will stimulate future collaboration in science related to computational contact mechanics and in the organization of minisymposia and workshops in the area contact mechanics.
Computational Acoustics of Noise Propagation in Fluids - Finite and Boundary Element Methods
Among numerical methods applied in acoustics, the Finite Element Method (FEM) is normally favored for interior problems whereas the Boundary Element Method (BEM) is quite popular for exterior ones. That is why this valuable reference provides a complete survey of methods for computational acoustics, namely FEM and BEM. It demonstrates that both methods can be effectively used in the complementary cases. The chapters by well-known authors are evenly balanced: 10 chapters on FEM and 10 on BEM. An initial conceptual chapter describes the derivation of the wave equation and supplies a unified approach to FEM and BEM for the harmonic case. A categorization of the remaining chapters and a personal outlook complete this introduction. In what follows, both FEM and BEM are discussed in the context of very different problems.
Compatible Spatial Discretizations
Compatible spatial discretizations are those that inherit or mimic fundamental properties of the PDE such as topology, conservation, symmetries, and positivity structures and maximum principles. It offer a snapshot of the current trends and developments in compatible spatial discretizations. The reader will find valuable insights on spatial compatibility from several different perspectives and important examples of applications compatible discretizations in computational electromagnetics, geosciences, linear elasticity, eigenvalue approximations and MHD. The contributions collected in this volume will help to elucidate relations between different methods and concepts and to generally advance our understanding of compatible spatial discretizations for PDEs.
Characteristics Finite Element Methods in Computational Fluid Dynamics
This book details a systematic characteristics-based finite element procedure to investigate incompressible, free-surface and compressible flows. The fluid dynamics equations are derived from basic thermo-mechanical principles and the multi-dimensional and infinite-directional upstream procedure is developed by combining a finite element discretization of a characteristics-bias system with an implicit Runge-Kutta time integration. For the computational solution of the Euler and Navier Stokes equations, the procedure relies on the mathematics and physics of multi-dimensional characteristics. As a result, the procedure crisply captures contact discontinuities, normal as well as oblique shocks, and generates essentially non-oscillatory solutions for incompressible, subsonic, transonic, supersonic, and hypersonic inviscid and viscous flows.



















