Modifying the hydrophobic nature of MAF-6

Using a combination of molecular simulations techniques, we evaluate the structural tunability metal azolate framework with zeolitic RHO topology, MAF-6. Two mechanisms are explored to induce hydrophilicity this hydrophobic material. The study at level water adsorption takes place under variety conditions. On first step, consider mixtures containing benzene or alcohols, paying special attention effect size alcohol molecules. second approach, analyse small weight percentages salt into MAF-6 on adsorption. We validate accuracy host–guest interactions by reproducing experimental data. A new set Lennard-Jones parameters for interaction water- is also provided. behaviour studied in terms isotherms, heats adsorption, radial distribution functions, hydrogen bonds formation, and inside found that presence long molecules alcohols favours low values pressure smoothing phase transition withing other hand addition structure creates additional sites enhancing its while reducing saturation capacity material since reduces accessible pore volume. • Simulation design strategies adjust nature Unravel trigger water. When salted, it finds MAF structure.