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

Sarkisov L.

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

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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.

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《Dalton transactions: An international journal of inorganic chemistry》 |2016年第10期|4203-4212|共10页
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Sarkisov L.;
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Univ Edinburgh, Sch Engn, Inst Mat & Proc, Edinburgh EH8 9YL, Midlothian, Scotland;

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正文语种英语
中图分类化学;无机化学;
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Molecular simulation of low temperature argon adsorption in several models of IRMOF-1 with defects and structural disorder

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