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 |
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Pages (from-to) | 211-221 |
Number of pages | 11 |
Journal | Molecular Physics |
Volume | 102 |
Issue number | 2 PART I |
DOIs | |
Publication status | Published - 20 Jan 2004 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics