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Issue 28, 2010
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Water adsorption in hydrophobic MOF channels

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Abstract

We report an investigation of water adsorption in the hydrophobic metal–organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns out to be a continuous transition, though the experimental isotherm is quite steep. Moreover, we study the influence of functionalisation of the MOF organic linkers on the hydrophobicity of the material and the nature of the adsorption transition, and explain it in terms of the liquid–vapour phase diagram of water in this family of materials.

Graphical abstract: Water adsorption in hydrophobic MOF channels

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Publication details

The article was received on 30 Nov 2009, accepted on 19 Apr 2010 and first published on 07 Jun 2010


Article type: Paper
DOI: 10.1039/B925074C
Citation: Phys. Chem. Chem. Phys., 2010,12, 8124-8130
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    Water adsorption in hydrophobic MOF channels

    S. Paranthaman, F. Coudert and A. H. Fuchs, Phys. Chem. Chem. Phys., 2010, 12, 8124
    DOI: 10.1039/B925074C

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