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Issue 14, 2012
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Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational exploration

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Abstract

Molecular dynamics simulations evidenced a structural transition of the flexible MIL-53(Cr) under a relatively moderate applied pressure ∼50 MPa. The incorporation of CO2 within its porosity significantly shifts the onset of such a transformation at lower pressure while it decreases the bulk modulus of this solid.

Graphical abstract: Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational exploration

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Publication details

The article was received on 21 Oct 2011, accepted on 07 Dec 2011 and first published on 23 Dec 2011


Article type: Communication
DOI: 10.1039/C2DT12002J
Citation: Dalton Trans., 2012,41, 3915-3919
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    Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational exploration

    Q. Ma, Q. Yang, A. Ghoufi, G. Férey, C. Zhong and G. Maurin, Dalton Trans., 2012, 41, 3915
    DOI: 10.1039/C2DT12002J

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