期刊
MOLECULAR PHYSICS
卷 102, 期 2, 页码 211-221出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970310001654854
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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.
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