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Computational Multiscale Modeling of Fluids and Solids Theory and Applications

:	Martin Oliver Steinhauser
:	Computational Multiscale Modeling of Fluids and Solids Theory and Applications
:	Springer-Verlag
:	9783540751175
:	1
:	CHF 135.40
:

:	Allgemeines, Lexika
:	English

:	428
:	DRM
:	PC/MAC/eReader/Tablet
:	PDF

Devastatin ly 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.

Career to Date:

2003-presen Senior scientist in the Department of Numerical Simulation

at the fraunhofer Ernst-Mach Institute (EMI)

Managing project leader of the project 'MMM-Tools', (Multiscale Materials Modeling) in cooperation of 9 different Fraunhofer-Institutes in Germany (www.mmm-tools.de)

Advi or of Diploma and PhD students in Physics and Mathematics

2002-2003 Senior Computational Geneticist in the Department of Genetic Epidemiology at Lion Bioscience AG, Heidelberg, Germany

2001-2002 Manager at SAP Headquarters, Walldorf, Germany

2001 PhD in Physics

1998-2001 PhD Student of Prof. Kurt Kremer at the Max-Planck-Institute for Polymer Research, Mainz, Germany

Assistant teacher at the Univ. of Mainz, Germany

1998 Graduation in Physics with Honors at the University of Ulm, Germany

1997-1998 Diploma Student in the Department of Theoretical Physics at the University of Ulm, Germany

1995-1996 Graduate Exchange Student at the University of Massachusetts at Amherst, MA, U.S.A.

1993-1995 Assistant Teacher at the University of Ulm, Germany

1993 German 'Vordiplom' in physics with honors

1991 Studies in physics

	Preface	6
	Contents	12
	Part I Fundamentals	17
	1 Introduction	18
	1.1 Physics on Different Length- and Timescales	19
	1.2 What are Fluids and Solids?	24
	1.3 The Objective of Experimental and Theoretical Physics	27
	1.4 Computer Simulations – A Review	28
	1.5 Suggested Reading	40
	2 Multiscale Computational Materials Science	42
	2.1 Some Terminology	45
	2.2 What is Computational Material Science on Multiscales?	46
	2.3 What is a Model?	50
	2.4 Hierarchical Modeling Concepts above the Atomic Scale	59
	2.5 Unification and Reductionism in Physical Theories	70
	2.6 Computer Science, Algorithms, Computability and Turing Machines	92
	Problems	121
	3 Mathematical and Physical Prerequisites	123
	3.1 Introduction	123
	3.2 Sets and Set Operations	127
	3.3 Topological Spaces	141
	3.4 Metric Spaces and Metric Connection	173
	3.5 Riemannian Manifolds	176
	3.6 The Problem of Inertia and Motion: Coordinate Systems in Physics	179
	3.7 Relativistic Field Equations	185
	3.8 Suggested Reading	189
	Problems	189
	4 Fundamentals of Numerical Simulation	192
	4.1 Basics of Ordinary and Partial Differential Equations in Physics	192
	4.2 Numerical Solution of Differential Equations	202
	4.3 Elements of Software Design	218
	Problems	230
	Part II Computational Methods on Multiscales	231
	Summary of Part I	232
	5 Computational Methods on Electronic/ Atomistic Scale	235
	5.1 Introduction	235
	5.2 Ab-initio Methods	236
	5.3 Physical Foundations of Quantum Theory	240
	5.4 Density Functional Theory	247
	5.5 Car-Parinello Molecular Dynamics	249
	5.6 Solving Schr¨ odinger’s Equation for Many-Particle Systems: Quantum Mechanics of Identical Particles	253
	5.7 What Holds a Solid Together?	266
	5.8 Semi-empirical Methods	269
	5.9 Bridging Scales: Quantum Mechanics (QM) – Molecular Mechanics ( MM)	275
	5.10 Concluding Remarks	276
	6 Computational Methods on Atomistic/ Microscopic Scale	278
	6.1 Introduction	278
	6.2 Fundamentals of Statistical Physics and Thermodynamics	284
	6.3 Classical Interatomic and Intermolecular Potentials	293
	6.4 Classical Molecular Dynamics Simulations	303
	6.5 Liquids, Soft Matter and Polymers	322
	6.6 Monte Carlo Method	332
	Problems	336
	7 Computational Methods on Mesoscopic/ Macroscopic Scale	337
	7.1 Example: Meso- and Macroscale Shock-Wave Experiments with Ceramics	340
	7.2 Statistical Methods: Voronoi Tesselations and Power Diagrams for Modeling Microstructures of Ceramics	342
	7.3 Dissipative Particle Dynamics	348
	7.4 Ginzburg-Landau/Cahn-Hiliard Field Theoretic Mesoscale Simulation Method	350
	7.5 Bridging Scales: Soft Particle Discrete Elements for Shock Wave Applications	352
	7.6 Bridging Scales: Energetic Links between MD and FEM	362
	7.7 Physical Theories for Macroscopic Phenomena: The Continuum Approach	365
	7.8 Continuum Theory	368
	7.9 Theory of Elasticity	371
	7.10 Bridging Scale Application: Crack Propagation in a Brittle Specimen	383
	8 Perspectives in Multiscale Materials Modeling	385
	A Further Reading	388
	General Physics	388
	Programming Techniques	388
	Journals and Conferences on Multiscale Materials Modeling and Simulation	389
	B Mathematical Definitions	390
	C Sample Code for the Main Routine of a MD Simulation	392
	D A Sample Makefile	394
	E Tables of Physical Constants	396
	E.1 International System of Units (SI or mksA System)	396
	E.2 Conversion Factors of Energy	397
	List of Algorithms	398
	List of Boxes	399
	Solutions	400
	Problems of Chapter 2	400
	Problems of Chapter 3	403
	Problems of Chapter 4	404
	References	406
	Index	428