CE 530 Molecular Simulation

Table of Contents

CE 530 Molecular Simulation

Statistical Mechanics

Ensembles

Commonly Encountered Ensembles

Partition Functions

Ensemble and Time Averaging

Ergodicity

Separation of the Energy

Simple Averages 1. Energy

Simple Averages 2. Temperature

Simple Averages 3a. Pressure

Simple Averages 3b. Hard-Sphere Pressure

Simple Averages 4. Heat Capacity

(Not) Simple Averages 5. Free Energy

Fluctuations

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Home Page: http://www.cheme.buffalo.edu/courses/ce530

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