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E-raamat: Time Reversibility, Computer Simulation, Algorithms, Chaos 2nd Revised edition [World Scientific e-raamat]

(Univ Of California, Davis, Usa), (Ruby Valley Research Ins't, Nevada, Usa)
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A small army of physicists, chemists, mathematicians, and engineers has joined forces to attack a classic problem, the reversibility paradox, with modern tools. This book describes their work from the perspective of computer simulation, emphasizing the authors' approach to the problem of understanding the compatibility, and even inevitability, of the irreversible second law of thermodynamics with an underlying time-reversible mechanics. Computer simulation has made it possible to probe reversibility from a variety of directions and chaos theory or nonlinear dynamics has supplied a useful vocabulary and a set of concepts, which allow a fuller explanation of irreversibility than that available to Boltzmann or to Green, Kubo and Onsager. Clear illustration of concepts is emphasized throughout, and reinforced with a glossary of technical terms from the specialized fields which have been combined here to focus on a common theme.The book begins with a discussion, contrasting the idealized reversibility of basic physics against the pragmatic irreversibility of real life. Computer models, and simulation, are next discussed and illustrated. Simulations provide the means to assimilate concepts through worked-out examples. State-of-the-art analyses, from the point of view of dynamical systems, are applied to many-body examples from nonequilibrium molecular dynamics and to chaotic irreversible flows from finite-difference, finite-element, and particle-based continuum simulations. Two necessary concepts from dynamical-systems theory fractals and Lyapunov instability are fundamental to the approach.Undergraduate-level physics, calculus, and ordinary differential equations are sufficient background for a full appreciation of this book, which is intended for advanced undergraduates, graduates, and research workers. The generous assortment of examples worked out in the text will stimulate readers to explore the rich and fruitful field of study which links fundamental reversible laws of physics to the irreversibility surrounding us all.This expanded edition stresses and illustrates computer algorithms with many new worked-out examples, and includes considerable new material on shockwaves, Lyapunov instability and fluctuations.
Preface vii
Preface to the First Edition xi
Glossary of Technical Terms xxi
1 Time Reversibility, Computer Simulation, Algorithms, Chaos
1(38)
1.1 Microscopic Reversibility; Macroscopic Irreversibility
1(5)
1.2 Time Reversibility of Irreversible Processes
6(2)
1.3 Classical Microscopic and Macroscopic Simulation
8(2)
1.4 Continuity, Information, and Bit Reversibility
10(1)
1.5 Instability and Chaos
11(2)
1.6 Simple Explanations of Complex Phenomena
13(2)
1.7 The Paradox: Irreversibility from Reversible Dynamics
15(1)
1.8 Algorithm: Fourth-Order Runge-Kutta Integrator
16(4)
1.9 Example Problems
20(16)
1.9.1 Equilibrium Baker Map
21(4)
1.9.2 Equilibrium Galton Board
25(4)
1.9.3 Equilibrium Hookean Pendulum
29(3)
1.9.4 Nose-Hoover Oscillator with a Temperature Gradient
32(4)
1.10 Summary and Notes
36(3)
1.10.1 Notes and References
37(2)
2 Time-Reversibility in Physics and Computation
39(42)
2.1 Introduction
39(2)
2.2 Time Reversibility
41(3)
2.3 Levesque and Verlet's Bit-Reversible Algorithm
44(2)
2.4 Lagrangian and Hamiltonian Mechanics
46(3)
2.5 Liouville's Incompressible Theorem
49(1)
2.6 What Is Macroscopic Thermodynamics?
50(2)
2.7 First and Second Laws of Thermodynamics
52(2)
2.8 Temperature, Zeroth Law, Reservoirs, Thermostats
54(4)
2.9 Irreversibility from Stochastic Irreversible Equations
58(2)
2.10 Irreversibility from Time-Reversible Equations?
60(1)
2.11 An Algorithm Implementing Bit-Reversible Dynamics
61(6)
2.12 Example Problems
67(10)
2.12.1 Time-Reversible Dissipative Map
68(5)
2.12.2 A Smooth-Potential Galton Board
73(4)
2.13 Summary
77(4)
2.13.1 Notes and References
78(3)
3 Gibbs' Statistical Mechanics
81(32)
3.1 Scope and History
81(2)
3.2 Formal Structure of Gibbs' Statistical Mechanics
83(3)
3.3 Initial Conditions, Boundary Conditions, Ergodicity
86(3)
3.4 From Hamiltonian Dynamics to Gibbs' Probability
89(1)
3.5 From Gibbs' Probability to Thermodynamics
90(2)
3.6 Pressure and Energy from Gibbs' Canonical Ensemble
92(1)
3.7 Gibbs' Entropy versus Boltzmann's Entropy
93(3)
3.8 Number-Dependence and Thermodynamic Fluctuations
96(1)
3.9 Green and Kubo's Linear-Response Theory
97(2)
3.10 An Algorithm for Local Smooth-Particle Averages
99(4)
3.11 Example Problems
103(8)
3.11.1 Quasiharmonic Thermodynamics
104(2)
3.11.2 Hard-Disk and Hard-Sphere Thermodynamics
106(2)
3.11.3 Time-Reversible Confined Free Expansion
108(3)
3.12 Summary
111(2)
3.12.1 Notes and References
112(1)
4 Irreversibility in Real Life
113(50)
4.1 Introduction
113(3)
4.2 Phenomenology --- the Linear Dissipative Laws
116(1)
4.3 Microscopic Basis of the Irreversible Linear Laws
117(2)
4.4 Solving the Linear Macroscopic Equations
119(1)
4.5 Nonequilibrium Entropy Changes
120(3)
4.6 Fluctuations and Nonequilibrium States
123(1)
4.7 Deviations from the Phenomenological Linear Laws
124(2)
4.8 Causes of Irreversibility a la Boltzmann and Lyapunov
126(2)
4.9 Rayleigh-Benard Algorithm with Atomistic Flow
128(7)
4.10 Rayleigh-Benard Algorithm for a Continuum
135(5)
4.11 Three Rayleigh-Benard Example Problems
140(19)
4.11.1 Rayleigh-Benard Flow via Lorenz' Attractor
142(2)
4.11.2 Rayleigh-Benard Flow with Continuum Mechanics
144(10)
4.11.3 Rayleigh-Benard Flow with Molecular Dynamics
154(5)
4.12 Summary
159(4)
4.12.1 Notes and References
160(3)
5 Microscopic Computer Simulation
163(36)
5.1 Introduction
163(1)
5.2 Integrating the Motion Equations
164(1)
5.3 Interpretation of Results
165(3)
5.4 Control of a Falling Particle
168(8)
5.5 Second Law of Thermodynamics
176(1)
5.6 Simulating Shear Flow and Heat Flow
177(4)
5.7 Shockwaves
181(3)
5.8 Algorithm for Periodic Shear Flow with Doll's Tensor
184(4)
5.9 Example Problems
188(8)
5.9.1 Isokinetic Nonequilibrium Galton Board
189(3)
5.9.2 Heat-Conducting One-Dimensional Oscillator
192(3)
5.9.3 Many-Body Heat Flow
195(1)
5.10 Summary
196(3)
5.10.1 Notes and References
197(2)
6 Shockwaves Revisited
199(42)
6.1 Introduction
199(2)
6.2 Equation of State Information from Shockwaves
201(2)
6.3 Shockwave Conditions for Molecular Dynamics
203(3)
6.4 Shockwave Stability
206(8)
6.5 Thermodynamic Variables
214(1)
6.6 Shockwave Profiles from Continuum Mechanics
215(14)
6.6.1 Shockwave Profile with Shear Viscosity
217(3)
6.6.2 Shockwave Profile with Viscosity and Conductivity
220(2)
6.6.3 Shockwave Profiles with Tensor Temperatures
222(1)
6.6.4 Flow Algorithm with Maxwell-Cattaneo Time Delays
223(6)
6.7 Comparing Model Profiles with Molecular Dynamics
229(3)
6.8 Lyapunov Instability in Strong Shockwaves
232(6)
6.9 Summary
238(3)
6.9.1 Notes and References
238(3)
7 Macroscopic Computer Simulation
241(32)
7.1 Introduction
241(2)
7.2 Continuity and Coordinate Systems
243(2)
7.3 Macroscopic Flow Variables
245(1)
7.4 Finite-Difference Methods
246(2)
7.5 Finite-Element Methods
248(3)
7.6 Smooth Particle Applied Mechanics [ SPAM]
251(4)
7.7 A SPAM Algorithm for Rayleigh-Benard Convection
255(7)
7.7.1 Initial Conditions
255(2)
7.7.2 SPAM Evaluation of the Particle Densities
257(1)
7.7.3 SPAM Evaluation of {u} and {T}
258(2)
7.7.4 SPAM Evaluation of the Constitutive Relations
260(2)
7.8 Applications of SPAM to Rayleigh-Benard Flows
262(9)
7.8.1 SPAM with and without a Core Potential
266(2)
7.8.2 SPAM and Kinetic-Energy Fluctuations
268(3)
7.9 Summary
271(2)
7.9.1 Notes and References
271(2)
8 Chaos, Lyapunov Instability, Fractals
273(46)
8.1 Introduction
273(4)
8.2 Continuum Mathematics
277(1)
8.3 Chaos
278(1)
8.4 The Spectrum of Lyapunov Exponents
279(5)
8.5 Fractal Dimensions
284(4)
8.6 A Simple Ergodic Fractal
288(2)
8.7 Fractal Attractor-Repeller Pairs
290(2)
8.8 A Global Second Law from Reversible Chaos
292(5)
8.9 Coarse-Grained and Fine-Grained Entropy
297(1)
8.10 Oscillators, Lyapunov Algorithms, Fractal Dimensions
298(18)
8.10.1 A Thought-Provoking Oscillator Exercise
298(2)
8.10.2 Doubly-Thermostated Oscillator; Lyapunov Spectra
300(10)
8.10.3 Lyapunov Spectra for a Chaotic Double Pendulum
310(2)
8.10.4 Coarse-Grained Galton Board Entropy
312(1)
8.10.5 Color Conductivity
313(3)
8.11 Summary
316(3)
8.11.1 Notes and References
317(2)
9 Resolving the Reversibility Paradox
319(44)
9.1 Introduction
319(1)
9.2 Irreversibility from Boltzmann's Kinetic Theory
320(5)
9.3 Boltzmann's Equation Today
325(2)
9.4 Gibbs' Statistical Mechanics
327(3)
9.5 Jaynes' Information Theory
330(2)
9.6 Green and Kubo's Linear Response Theory
332(2)
9.7 Thermomechanics
334(2)
9.8 The Delay Times Separating Causes from their Effects
336(1)
9.9 A Fluctuation Theorem
337(3)
9.10 Are Initial Conditions Relevant?
340(3)
9.11 Constrained Hamiltonian Ensembles
343(1)
9.12 Anosov Systems and Sinai-Ruelle-Bowen Measures
344(3)
9.13 Trajectories versus Distribution Functions
347(1)
9.14 Are Maps Relevant?
348(3)
9.15 Irreversibility ← Time-Reversible Motion Equations
351(2)
9.16 Boltzmann-Equation Shockwave-Structure Algorithm
353(6)
9.17 Summary
359(4)
9.17.1 Notes and References
361(2)
10 Afterword---a Research Perspective
363(24)
10.1 Introduction
363(1)
10.2 What do We Know?
364(2)
10.3 Why Reversibility is Still a Problem
366(3)
10.4 Change and Innovation
369(3)
10.5 Role of Examples
372(2)
10.6 Role of Chaos and Fractals
374(1)
10.7 Role of Mathematics 01
374(2)
10.8 Remaining Puzzles
376(3)
10.9 Summary
379(4)
10.10 Acknowledgments
383(4)
Bibliography 387(10)
Index 397