Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework

As an alternative option to conventional fuels, biofuels based on light alcohols are receiving great attention. In this context, we investigate the adsorption mechanism of light alcohols in the hydrophobic metal–organic framework MAF-6. To study the effect of the conformation of molecules in the adsorption process, we evaluate the effect of the length of the alkyl chain of linear alcohols (methanol, ethanol, propanol, and butanol) and branched alcohols (2-propanol, 2-butanol, and tert-butanol). We perform Monte Carlo simulations in the grand-canonical ensemble to study the adsorption and energetic properties of the systems. We analyze the structural organization and the nucleation mechanism of the molecules of alcohol and the dynamics of the adsorbed molecules within the big cavities of MAF-6. We found that the initial step of adsorption is governed by the interaction of the adsorbates with the structure, while in saturation, the adsorbate–adsorbate interactions gain importance.