Molecular Theory And Modeling-Chemical Engineering,Edward Maginn-1997 [Thermodynamics, MC, MD].pdf

Molecular Theory and Modeling
Chemical Engineering, 698D
Edward J. Maginn
University of Notre Dame
Notre Dame, IN 46556 USA
­ c 1997 Edward Maginn
2
Contents
Preface iii
1 Outline and Scope 1
................................................ 1
Synopsis ................................................. 1
Outline of Statistical Mechanics Section . . . ............................. 2
Outline of Molecular Simulation Section . . . ............................. 3
2 Introduction 5
.......................................... 5
............................. 6
........................................... 6
MaterialDesign......................................... 6
Thermophysical Property Estimation ............................. 9
.............................. 9
Probability . . . ........................................ 9
Counting............................................ 12
Distributions . . ........................................ 14
Stirling’s Approximation . . .................................. 17
Lagrange Multipliers ...................................... 18
3 Elementary Concepts in Mechanics and Phase Space 21
........................................ 21
Review of Classical Mechanics . . . .................................. 22
NewtonianMechanics..................................... 22
LagrangianMechanics..................................... 24
HamiltonianMechanics.................................... 25
Phase Space and Ergodicity ....................................... 26
Probability Density and the Liouville Equation ............................ 27
Probability Density ....................................... 28
Evolution of Probability Density – Engineering Ap