Molecular simulation of low temperature argon adsorption in several models of IRMOF-1 with defects and structural disorder

Defects and inclusions in metal-organic frameworks (MOFs) have captured the attention of the scientific community as a possible new source of interesting functionalities. Currently, little is known about how the presence of defects and guest molecules affects adsorptive, catalytic, mechanical and other properties of a MOF crystal and there is a clear need for a comprehensive theoretical framework. In this article we offer several conceptual models of IRMOF-1 with defects and guest molecules and explore properties of these models using computational structure characterization methods and molecular simulation of argon adsorption at 78 K.