Using a combination of molecular simulations techniques, we evaluate the structural tunability of the metal azolate framework with zeolitic RHO topology, MAF-6. Two mechanisms are explored to induce hydrophilicity to this hydrophobic material. The study at a molecular level of water adsorption takes place under a variety of conditions. On a first step, we consider water mixtures containing benzene or alcohols, paying special attention to the effect of the size of the alcohol molecules. On a second approach, we analyse the effect of small weight percentages of salt into the MAF-6 on the water adsorption. We first validate the accuracy of the host–guest interactions by reproducing experimental data. A new set of Lennard-Jones parameters for the interaction water- MAF-6 is also provided. The water adsorption behaviour of MAF-6 is studied in terms of adsorption isotherms, heats of adsorption, radial distribution functions, hydrogen bonds formation, and water distribution inside the material. We found that the presence of long molecules of alcohols favours the water adsorption at low values of pressure by smoothing the phase transition of water withing the MAF-6. On the other hand the addition of salt to the structure creates additional adsorption sites for water enhancing its adsorption, while reducing the saturation capacity of the material since the presence of salt reduces the accessible pore volume.
Bibliographical noteFunding Information:
This work was supported by the Spanish Ministerio de Ciencia, Innovación y Universidades ( CTQ2017-92173-EXP , PCIN-2017-102 , PID2019-111189GBI00 , IJC2018-038162-I , and IJC2019-042207-I ). We thank C3UPO for the HPC support.
- Molecular simulations