Akademik Veri Yönetim Sistemi
International Communications in Heat and Mass Transfer, cilt.176, sa.P1, 2026 (SCI-Expanded, Scopus)
This study investigates gas–liquid separation and transport selectivity in a ZSM-5/Ni-MOF-74 hybrid membrane using molecular dynamics simulations under controlled thermodynamic conditions. The simulation domain (50 × 50 × 250 Å3) is modeled with periodic boundary conditions, using the NVT and NVE ensembles with a time step of 0.1 fs to accurately capture molecular transport behavior. Two governing parameters are systematically varied: the nitrogen fraction in a multicomponent flue gas (0.1–0.5) and the impurity-to-water ratio (0.01–0.05) in aqueous systems containing heavy-metal ions (Pb2+, Cd2+, Hg2+) and inorganic anions (Cl−, SO₄2−). The novelty of this work lies in the unified molecular-scale analysis of gas-phase diffusion and liquid-phase contaminant rejection within a single zeolite/MOF hybrid membrane, enabling direct comparison of phase-dependent transport mechanisms. The results reveal stronger solid–liquid interactions and greater thermodynamic stability in aqueous systems compared with gas mixtures. After 10 ns, the potential and total energies of the liquid system reached 233.50 and 234.40 kcal mol−1, respectively, whereas the gas phase exhibited significantly lower values (16.44 and 17.33 kcal mol−1). Increasing the N2 fraction enhanced molecular mobility, with the mean-squared displacement increasing from 311.96 to 406.83 Å2 and the diffusion coefficient increasing from 2.01 × 10−5 to 2.22 × 10−5 m2/s, indicating improved gas transport. In contrast, increasing impurity concentration reduced water flux while increasing salt adsorption, highlighting intensified ion–framework interactions and fouling effects. These findings provide molecular-level insight into permeability–selectivity trade-offs, offering design guidelines for advanced hybrid membranes in gas separation and water purification.