Molecular modelling of adsorption in novel nanoporous metal-organic materials

Lev Sarkisov, Tina Düren, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

117 Scopus citations


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 (US)
Pages (from-to)211-221
Number of pages11
JournalMolecular Physics
Issue number2 PART I
StatePublished - Jan 20 2004

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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