Concepedia

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

Qintian Ma, Qingyuan Yang, Aziz Ghoufi, Gérard Férey, Chongli Zhong, Guillaume Maurin

Dalton Transactions · 2011 · 38 citations · 24 references

DOI

Concepts

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 CO(2) within its porosity significantly shifts the onset of such a transformation at lower pressure while it decreases the bulk modulus of this solid.

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