Molecular modelling of adsorption in novel nanoporous metal-organic materials

Lev Sarkisov; Tina Düren; Randall Q. Snurr

doi:10.1080/00268970310001654854

Molecular modelling of adsorption in novel nanoporous metal-organic materials

Lev Sarkisov, Tina Düren, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

113 Scopus citations

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	https://doi.org/10.1080/00268970310001654854
State	Published - Jan 20 2004

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970310001654854

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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.",

author = "Lev Sarkisov and Tina D{\"u}ren and Snurr, {Randall Q.}",

note = "Funding Information: We would like to acknowledge the National Science Foundation for financial support. Tina D{\"u}ren 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.",

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N2 - 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.

AB - 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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Molecular modelling of adsorption in novel nanoporous metal-organic materials

Abstract

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