Water adsorption in hydrophobic MOF channels

文献情報

出版日 2010-06-07

DOI 10.1039/B925074C

インパクトファクター 3.676

著者

Selvarengan Paranthaman, François-Xavier Coudert, Alain H. Fuchs

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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