Abstract
Grand canonical Monte Carlo and molecular dynamics simulations have been performed for methane, n-alkanes, cyclohexane and benzene in two novel nanoporous metal-organic materials. The first material, bipyridine molecular squares, consists of discrete square molecules with corners formed by rhenium complexes and edges formed by bipyridine links, giving a small cavity within each square. The material is considered in both its crystalline form and an amorphous packing of squares. The second material is IRMOF-1, a periodic, crystalline structure also with metal corners and organic bridging units. Adsorption isotherms and self-diffusion coefficients are reported and provide insight into molecular interactions in these materials.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 211-221 |
| Number of pages | 11 |
| Journal | Molecular Physics |
| Volume | 102 |
| Issue number | 2 PART I |
| DOIs | |
| State | Published - Jan 20 2004 |
Funding
We would like to acknowledge the National Science Foundation for financial support. Tina Düren would like to specially thank the Alexander von Humboldt Foundation for a research fellowship. We would also like to thank Don Ellis, Joseph Hupp, SonBinh Nguyen and Omar Yaghi for helpful discussions.
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry