Tailoring Zirconium-based metal organic frameworks for enhancing Hydrophilic/Hydrophobic Characteristics: Simulation and experimental investigation.

[Display omitted] • Understanding water adsorption on zirconium-based MOFs employing GCMC simulation. • Calculation of water adsorption isotherms and isosteric heat by GCMC and experiments. • Hydrophilic/hydrophobic characteristics are controlled by functionalization of MOFs. • Comparison study of GCMC simulation results and experimental data. • The design of new MOFs with hydrophilic/phobic behavior by GCMC simulation. This article focuses on Grand Canonical Monte Carlo (GCMC) simulation to tailor zirconium-based metal organic frameworks (MOFs) such as UiO-66 (Zr) and MOF-801(Zr). The hydrophilic functional group such as amine (–NH 2), hydroxyl (–OH) and pyridine (-C 5 H 5 N) and the hydrophobic functional group such as methyl (–CH 3) are studied by GCMC simulation. The water adsorption on these functionalized MOFs is calculated within a wide temperature range (25–80 °C) and pressures up to the saturated condition. Based on simulation, the functional MOFs are synthesized and characterized. Water adsorption isotherms are measured experimentally for a wide range of pressures and temperatures. The water adsorption phenomena captured by GCMC simulation are compared with experimental data within acceptable error ranges. The trends of isosteric heat of adsorption (Q st) are also evaluated by GCMC simulation techniques, and these results are compared with Q st calculated by isotherms data and Clausius-Clapeyron equation. The present findings show that the GCMC simulation can be applied to design and develop functionalized MOFs for characterizing and controlling both the hydrophobic/hydrophilic behaviors (especially at low pressure region) with water adsorption. Based on GCMC simulation, the suitable MOFs are designed and optimized for various heat transformation applications. [ABSTRACT FROM AUTHOR]