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

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. © 2011 The Royal Society of Chemistry.