CE 530 Molecular Simulation

2/29/00


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Table of Contents

CE 530 Molecular Simulation

Review

Dynamical Properties

Macroscopic Transport Phenomena

Approaches to Evaluating Transport Properties

Mass Transfer

Interpretation

Time Correlation Function

Time Correlation Function

Velocity Autocorrelation Function

Other Transport Properties

Evaluating Time Correlation Functions

Direct Approach to TCF

Fourier Transform Approach to TCF

Coarse-Graining Approach to TCF 1.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach to TCF 2.

Coarse-Graining Approach: Resource Requirements

Summary

Author: David A. Kofke

Email: kofke@eng.buffalo.edu

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

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