Final Project - Simulation of Anisotropic Diffusion of Water

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December 5th, 2002

Project Description

From the project description:

This project simulates water molecules whose random motion is partially constrained in one direction. Molecules are treated as points that have a certain potential that governs their motion. The directional constraint is established by parallel lines with a Lennard-Jones potential.

I worked with the following people on this project:

Computational Simulation Program

The simulation uses the "moldy" molecular dynamics simulation written by Keith Refson, and modified by Dr. Smith. - Homepage of Moldy

This program was modified to be fitted with an Open Inventor view of the simulation by Dr. K. Smith. She provided me with a simulation of the molecules diffusing un-impeded. It was my task to take the simulation further, adding surface "tissue" to interact with the molecules.

Features Added

Future Work

I would like to work on these things.

General Shots

Normal View

Zoomed out to see
velocity glyph

The shots below show the program running with two different line configurations. See the top views to see the layout of the lines.


Front View

Top View

Diagonal View

XY Grid

Front View

Top View

Diagonal View


Coming soon.


final.tar.gz (2.9MB)