Abstract
Metal-organic frameworks (MOFs) are an emerging class of materials with exceptional porosity and tunable structures, making them highly effective for adsorbing harmful impurities from water. These properties render MOFs particularly suitable for environmental remediation. However, evaluating all available MOFs is impractical due to their vast number. To address this, we employed computational screening using Grand Canonical Monte Carlo (GCMC) simulations on a database of over 14 000 MOFs to identify the most promising candidates for antiparasitic drug (ivermectin, IVM) adsorption, drug delivery, and membrane filtration. The GCMC simulations identified 584 MOFs with potential applications. Among them, 147 MOFs demonstrated strong IVM adsorption capabilities, making them suitable for drug delivery and adsorption applications. The remaining 437 MOFs exhibited properties ideal for membrane filtration, specifically for reverse osmosis and nanofiltration to separate IVM. The loading capacity and isosteric heat of the 147 MOFs at 101.325 kPa and 298 K were calculated and correlated with various structural properties, including largest void diameter, pore-limiting diameter, accessible volume, density, and helium void fraction. Molecular dynamics simulations were performed on the most promising MOFs to understand the IVM loading mechanism.