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

Lev Sarkisov

Research output: Contribution to journalArticlepeer-review

Abstract

Defects and inclusions in metal-organic frameworks (MOFs) have captured attention of the scientific community as a possible new source of interesting functionalities. Currently, little is known about how 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.
Original languageEnglish
JournalDalton Transactions
Early online date12 Oct 2015
DOIs
Publication statusPublished - 12 Oct 2015

Fingerprint

Dive into the research topics of 'Molecular simulation of low temperature argon adsorption in several models of IRMOF-1 with defects and structural disorder'. Together they form a unique fingerprint.

Cite this