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Updated: Jun 12, 2026

Proof-of-Concept for Gas-Entrapping Membranes Derived from Water-Loving SiO2/Si/SiO2 Wafers for Green Desalination
Published on: March 1, 2020
Water adsorption in hydrophobic MOF channels
Selvarengan Paranthaman1, François-Xavier Coudert, Alain H Fuchs
1Chimie ParisTech, CNRS and Université Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75005 Paris, France.
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.
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