Guest dependent pressure behavior of the flexible MIL-53(Cr): a computational exploration.
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.
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, P.O. Box 100, Beijing, 100029, China.
Qintian
Q
Ma
Qingyuan
Q
Yang
Aziz
A
Ghoufi
Gérard
G
Férey
Chongli
C
Zhong
Guillaume
G
Maurin