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Computational statistical mechanics /
Computational Statistical Mechanics describes the use of fast computers to simulate the equilibrium and nonequilibrium properties of gases, liquids, and solids at, and away from equilibrium. The underlying theory is developed from basic principles and illustrated by applying it to the simplest possi...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam ; New York :
Elsevier,
1991.
|
| Colección: | Studies in modern thermodynamics ;
11. |
| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Front Cover; Computational Statistical Mechanics; Copyright Page; Computational Statistical Mechanics; Acknowledgment; Table of Contents; Chapter 1. Mechanics; 1.1 Introduction; 1.2 Mechanical States; 1.3 Newtonian Mechanics; 1.4 Trajectory Stability; 1.5 Trajectory Reversibility; 1.6 Stoermer and Runge-Kutta Integration; 1.7 Lagrangian Mechanics; 1.8 Least Action Principle; 1.9 Gauss' Principle and Nonholonomic Constraints; 1.10 Hamiltonian Mechanics; 1.11 Liouville's Theorem; 1.12 Mechanics of Ideal-Gas Temperature; 1.13 Thermostats and Nose-Hoover Mechanics; 1.14 Summary and References
- Chapter 2. Thermodynamics2.1 Introduction; 2.2 Thermodynamic States of Matter and The Zeroth Law; 2.3 Heat Reservoirs; 2.4 First Law of Thermodynamics; 2.5 Second Law of Thermodynamics; 2.6 Third Law of Thermodynamics; 2.7 Thermodynamics of Ideal-Gas Compression; 2.8 van der Waals' Equation of State; 2.9 Thermodynamic Potential Functions; 2.10 Summary and References; Chapter 3. Principles of Statistical Mechanics; 3.1 Introduction; 3.2 Statistical Mechanical States; 3.4 Gibbs' Microcanonical Ensemble; 3.5 Gibbs' Canonical Ensemble; 3.6 Lagrange-Multiplier Derivation of the Canonical Ensemble
- 3.7 Heat-Reservoir Derivation of the Canonical Ensemble3.8 Thermodynamics from the Canonical Ensemble; 3.9 Maxwell-Boltzmann Velocity Distribution; 3.10 Equilibrium Monte Carlo Method; 3.11 Nos�e Mechanics; 3.12 Nos�e-Hoover Mechanics; 3.13 Grand Canonical Ensemble; 3.14 Summary and References; Chapter 4. Applications of Equilibrium Statistical Mechanics; 4.1 Introduction; 4.2 Tonks' One-Dimensional Hard-Rod Gas; 4.3 One-, Two-, and Three-dimensional Ideal Gases; 4.4 Two- and Three-Dimensional Rigid Rotors; 4.5 One-Dimensional Vibrator; 4.6 One-Dimensional Harmonic Chain
- 4.7 Two- and Three-Dimensional Quasiharmonic Crystals4.8 Einstein and Debye models; 4.9 Three-Dimensional Polyatomic Molecules; 4.10 Chemical Reactions; 4.11 Phonons and Photons; 4.12 Electrons in Metals; 4.13 Mayers' Virial Expansion of Thermodynamic Properties; 4.14 Thermodynamic Perturbation Theory; 4.15. Summary and References; Chapter 5. Principles of Equilibrium Molecular Dynamics; 5.1 Introduction; 5.2 Relation to Statistical Mechanics; 5.3 Initial and Boundary Conditions; 5.4 Interparticle Forces; 5.5 Virial Theorem and Heat Theorem; 5.6 Isoenergetic Molecular Dynamics
- 5.7 Gaussian Isokinetic Molecular Dynamics5.8 Nose-Hoover Isothermal Molecular Dynamics; 5.9 Isothermal-Isobaric Molecular Dynamics; 5.10 Numerical Techniques; 5.11 Stability; 5.12 Parallel Computation; 5.13 Hard-Sphere Dynamics; 5.14 Summary and References; Chapter 6. Applications of Equilibrium Molecular Dynamics; 6.1 Introduction; 6.2 Number-Dependence, Ensemble-Dependence, and Time-Dependence; 6.3 Pair Distribution Functions; 6.4 Free Energy and Phase Equilibria; 6.5 One-Parameter Equations of State; 6.6 Two-Parameter Equations of State; 6.7 Many-Parameter Equations of State