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Group Meeting: Wednesday, August 15, 2001

Attendees: Sandler, Doren, Wagner, Frey, Boshoff, Pesche, Klauda
notes by NJW

Topic: Next meeting, Thursday, September 13, 9 a.m. in room 240 CLB.

Topic: Doug and Norm discussed a direct calculation of the LJ interaction parameters for N₂ and O₂ with graphite. Raph, Jan, and Jeff Frey will carry out the calculation in the next two weeks. Raph can use this in his initial attempts, and we can use it to gauge the differences between systems. To be completed in two weeks.

Topic: Hank Foley will ftp a presentation and it will be circulated.

Topic: Overview of research progress:

1. Jan Boshoff
   1. Implemented Theodorou MC bond rotation algorithm to enable annealing the torsional angles properly at finite temperature in polypropylene
   2. Initial results suggest a bug in the code, but nearly complete
   3. Need to implement parallel MD code for full simulations of diffusion
2. Jeff Klauda
   1. Presented calculations for N₂ in two schwartzite structures
   2. Results suggest steric confinement
   3. Commented on ability to use partial cell model
   4. Starting on study of N₂ on external surface
   5. Comments on the basis set and how to interpret O₂/N₂ energies - will compute multipole moments of bare diatoms with ab initio method
3. Jeff Frey
   1. Discussion of metallic/nonmetallic structure of carbon nanotubes
   2. Presented band structure results for (3,3) and (5,0) nanotubes computed with WIEN
   3. Ability to see semi-conductor and metallic behavior
   4. TubeGen program is available on web site for general use
   5. Will put additional code on site
4. Raph Pesche
   1. Overview of NPC generation methods
   2. Implementing diatom model for interation with carbon
   3. Implementing MC for sorption studies to help resolve carbon structures

Documents/Presentations

Jeff Klauda
Introductory material on quantum-chemical calculations on schwarzite cages.
Downloads/Links	Online Presentation - 08.15.2001 Mtg.

Jeff Frey
Introductory material on solid-state calculations and quantum-chemical calculations being performed on curved graphene structures.
Downloads/Links	Online Presentation - 08.15.2001 Mtg.