Improvement efficiency of the of poly (ether-block-amide) -Cellulose acetate (Pebax-CA) blend by the addition of nanoparticles (MIL-53 and NH2-MIL-53): A molecular dynamics study

Recent membrane research has focused on constructing physicochemically stable membranes with high transfer properties above the Robson curve. Polymers blending, cross-linking polymers, and mixed matrix membranes (MMM) have been used to increase membranes performance at different temperatures and pressures. This study aims to compute the morphological and transfer properties of hybrid membranes (Pebax/MIL-53 and Pebax/NH2-MIL-53), blend membranes (Pebax/Cellulose Acetate), and mixed matrix membranes (Pebax/Cellulose Acetate/MIL-53 and Pebax/Cellulose Acetate/NH2-MIL-53), using molecular dynamics (MD) and Monte Carlo (MC) methods via Material Studio software (MS) 2017. The calculated solubility parameter for Pebax, cellulose acetate, and Pebax/cellulose acetate blend were, 19.917 (J/cm3)0.5, 18.174 (J/cm3)0.5, and 18.207 (J/cm3)0.5, respectively. Achieving the same glass transition temperature (Tg) in the Pebax/cellulose acetate blend indicates the proper miscibility of the two polymers. Improving the morphological performance properties of the MMMs by adding MIL-53 and NH2-MIL-53 particles to the Pebax-CA structure was evident in the simulation results.  Moreover, the transfer properties performance of the MMMs were improved due to the high compatibility of MOF particles with polymer blends. Furthermore, MIL-53 with the NH2 amine functional group improved the transfer properties of CO2 gas in MMMs due to amino groups’ presence and more excellent compatibility due to hydrogen formation bonds to Pebax polymer chain.