Issue 10, 2016

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
08 Sep 2015
Accepted
12 Oct 2015
First published
12 Oct 2015
This article is Open Access
Creative Commons BY license

Dalton Trans., 2016,45, 4203-4212

Author version available

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

L. Sarkisov, Dalton Trans., 2016, 45, 4203 DOI: 10.1039/C5DT03498A

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