State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, P.O. Box 100, Beijing, 100029, China.
Dalton Trans. 2012 Apr 14;41(14):3915-9. doi: 10.1039/c2dt12002j. Epub 2011 Dec 23.
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.
分子动力学模拟证明，在相对适中的应用压力~50 MPa 下，柔性 MIL-53(Cr) 发生了结构转变。CO(2) 在其孔隙中的掺入显著降低了这种转变的起始压力，同时降低了这种固体的体积弹性模量。
