Series Lecture Notes in Physics, Springer-Verlag, Berlin Heidelberg
New York, 1986, 145 pp. - ISBN 3-540-16789-7
These notes cover a series of lectures delivered to graduate students and faculty at the University of Vienna during the summer semester in 1985. The lectures summarized the current state of what is now a world-wide activity, molecular dynamics simulations.
Contents
Historical Development and Scope - Newton's Mechanics. Lagrange's Mechanics and Hamilton's Least Action Principle. Hamilton's Mechanics (Introduction to Nose's Mechanics). Gauss' Mechanics and the Principle of Least Constraint. Nose's Mechanics - Temperature and Pressure Constraints. Numerical Mechanics (Fermi, Alder, Vineyard, and Rahman).
Connecting Molecular Dynamics to Thermodynamics - Instantaneous Mechanical Variables. Macroscopic Dynamics. Virial Theorem and Heat Theorem. Elastic Constants. Number-Dependence. Results.
Newtonian Molecular Dynamics for Nonequilibrium Systems - Limitations of the Newtonian Approach. Gases: Boltzmann's Equation. Liquids: Shockwave Simulation and Fragmentation. Solids: Breakdown of Continuum Mechanics.
Nonequilibrium Molecular Dynamics - Motivation for Generalizing Newton's Equations of Motion. Control Theory and Feedback. Examples of Control Theory: "Isothermal" Molecular Dynamics. Heat Conducting Chain - 9 Examples. Linear and Nonlinear Response Theory. Diffusion and Viscosity for Two Hard Disks. Simulation of Diffusive Flows. Simulation of Viscous and Plastic Flows. Simulation of Heat Flows.
Future Work
Index
These notes cover a series of lectures delivered to graduate students and faculty at the University of Vienna during the summer semester in 1985. The lectures summarized the current state of what is now a world-wide activity, molecular dynamics simulations.
Contents
Historical Development and Scope - Newton's Mechanics. Lagrange's Mechanics and Hamilton's Least Action Principle. Hamilton's Mechanics (Introduction to Nose's Mechanics). Gauss' Mechanics and the Principle of Least Constraint. Nose's Mechanics - Temperature and Pressure Constraints. Numerical Mechanics (Fermi, Alder, Vineyard, and Rahman).
Connecting Molecular Dynamics to Thermodynamics - Instantaneous Mechanical Variables. Macroscopic Dynamics. Virial Theorem and Heat Theorem. Elastic Constants. Number-Dependence. Results.
Newtonian Molecular Dynamics for Nonequilibrium Systems - Limitations of the Newtonian Approach. Gases: Boltzmann's Equation. Liquids: Shockwave Simulation and Fragmentation. Solids: Breakdown of Continuum Mechanics.
Nonequilibrium Molecular Dynamics - Motivation for Generalizing Newton's Equations of Motion. Control Theory and Feedback. Examples of Control Theory: "Isothermal" Molecular Dynamics. Heat Conducting Chain - 9 Examples. Linear and Nonlinear Response Theory. Diffusion and Viscosity for Two Hard Disks. Simulation of Diffusive Flows. Simulation of Viscous and Plastic Flows. Simulation of Heat Flows.
Future Work
Index