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Copyright © 2002

Group Meeting: Thursday, September 13, 2001

Attendees: Doren, Wagner, Frey, Boshoff, Klauda, Yoshi, Smith
notes by NJW

Topic: Next Meeting, Tuesday, Oct. 2nd, 9am room 240 CLB- Note, this is when Raul can make it (!), Not Oct. 4th as planned.

Topic: Stan, Raul, and Raph missing due to travel, sabbatical, and a cold

Topic: WEB SITE will be upgraded to include a password protected area, where today's presentations will reside

Topic: Hank Foley ftp presentation on web.

Topic: Overview of research progress:

1. Jan Boshoff
   1. Debugged Theodorou MC bond rotation algorithm to enable annealing the torsional angles properly at finite temperature in Polypropylene
   2. Reasonable results obtained, not directly comparable to RIS theory due to differences in molecular model.
   3. Will finish and move to confined polymers
2. Jeff Klauda
   1. Presented completed calculations N2, O2 polarizability and quadrapole moments
   2. N2 well modeled, O2 less well modeled.
   3. Commented on ability to use partial cell model
3. Jeff Frey
   1. Has put code on site
   2. Presented theory for classical potential development for diatomic gas/surface potential
   3. Needs polarizabilities as inputs for final calculation and comparison to Steele calculation. Will make comparison.
   4. Working on 10,10 carbon nanotube sections, trying to optimize size and level of basis set
4. Michael Smith
   1. Overview of research on mesoporous silica with carbon coating
   2. Described generation method for nanoporous carbon starting with sheets with 5-7 member ring defects
   3. Comparison to g(r ) is good at high temp (1200 C), but less convincing at lower temperature.

Documents/Presentations

Jan Boshoff
Update on status of the ConRot program, new directions to be taken with working code
Downloads/Links	Online Presentation - 09.13.2001 Mtg.

Jeff Klauda
Update on schwarzite cage calculations; basis effects in polarizability calculations for diatomics.
Downloads/Links	Online Presentation - 09.13.2001 Mtg.

Jeff Frey
Introduction to an orientation-dependent atom-surface polarization potential (discussed at the last meeting); update on progress of treatment of diatom-surface interaction via DFT
Downloads/Links	Online Presentation - 09.13.2001 Mtg.