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Copyright © 2002

Group Meeting: Wednesday ,December 12, 2001

Topic: Members in attendance: Wagner, Pesche, Boshoff, Sandler, Klauda, Jiang, Smith, Doren, Frey, Yoshikawa

Topic: Overview of research progress:

1. Jeff Frey
   1. Update on van der Waals potential construction
   2. Molecular polarizability tensor via DFT shows promise
   3. Basis set effects in DFT polarizability calcs
2. Jianwen Jiang
   1. O₂/N₂ simulation in P688 schwarzite
   2. Effects of modifying Lennard-Jones parameters
3. Jeff Klauda
   1. Potential fits - site-site Lennard-Jones works okay
   2. Exponential-6 shows no improvement over LJ
   3. Modified morse potential shows improved fit
   4. Fit directly to ab initio energies or weight by state population?
4. Akihiko Yoshikawa
   1. Work with 4 isomers of diatomic/naphthalene
   2. Optimization/polarizability calculated:
      • Various basis sets
      • CASMP2 vs. CASSCF
5. Michael Smith
   1. Review of graphite geometry modifications
   2. PDF/optimization done using DREIDING force field
   3. Addition of interlayer periodic boundary shows better correlation to expt. PDF
   4. Little geometric change when incorporating H into graphite structure

Documents/Presentations

Jeff Frey
Both documents contain a corrected version of the van der Waals potential which yields negative interaction energies. The PDF is a more complete derivation of the potential function.
Downloads/Links	Online Presentation - 12.12.2001 Mtg. Full derivation of VDW potential form

Jeff Klauda
NPC potential fits to various known forms.
Downloads/Links	Online Presentation - 12.12.2001 Mtg.