Molecular modelling of adsorption in novel nanoporous metal-organic materials

L Sarkisov, T Duren, RQ Snurr

Research output: Contribution to journalArticlepeer-review


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 languageEnglish
Pages (from-to)211-221
Number of pages11
Issue number2:Special Issue
Publication statusPublished - 20 Jan 2004


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