Dr. John McDevitt a University of Texas chemistry professor had produced a material with high temperature superconductor properties. He had an idea of what the molecular structure was but to make sure he ran some tests. He used x-ray diffraction and created an electron density map. From this map he was able to pinpoint in angstroms the location of each atom and the type of each atom. What he wanted was a way to take a set of points representing atoms and produce a 3D model of a molecule to view interactively. What I did for him was to write a program that would take a list of points representing atoms and produce a sphere of a specific color. Each sphere was centered around each point, the color was different for each atom, and the size was specifically set for each type of atom. The program read a simple text file and produced a 3D model. This allowed any new molecular data to be converted into the same 3D format. His next request was to make an animation of the molecule. For this he hired undergraduate Sheila Warren. I converted the 3D model into a format for 3D Studio Max, a program to create 3D animations. I then showed Sheila Warren how to use 3D Studio Max and guided her on her work. She added yellow transparent bonds for each atom and created an animation that she incorporated in to a multimedia presentation. Below are some stills of what she produced.
High Temperature SuperConductor Molecule Y1Ba2Cu3O7 different view.
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