Separation of H₂/CH₄ gas mixture through graphenylene membrane with functionalized nanopore: A computational study

چکیده مقاله

Using molecular dynamics (MD) simulations, we investigated the performance of graphenylene membrane with functionalized nanopore in the H₂/CH₄ separation. In the present work, we studied the impact of functionalized nanopore, system temperature (298, 323, and 348 K), applied difference pressure (up to 2 MPa), and feed composition on the H₂/CH₄ separation performance. The passage of gas molecules across the nanopore was monitored within the simulations, and the permeance was determined under applied conditions. The results revealed that the size of gas molecules and its interaction with the membrane nanopore are two important factors in the separation performance of H₂/CH₄ gas mixture. It is also found that H₂ molecules can easily pass through the studied membranes, whereas no CH₄ molecule was seen in the permeate side, which confirms the ultrahigh selectivity of H₂ over CH₄. Furthermore, the maximum H₂ permeance of 1.95 × 10⁵ GPU through the pore 1 was obtained at 1.5 MPa, which was higher than that of 1.93 × 10⁵ GPU through pore 2. The results also demonstrated that the system temperature doesn't have any effect on the membrane performance. To this end, the permeance of H₂ molecules through the studied membranes obviously increased with raising the ration of H₂ molecules in the feed composition. Due to high selectivity and permeance, the graphenylene membrane with functionalized nanopore is expected to have promising applications in hydrogen separation from H₂/CH₄ mixed gas. © 2022 Hydrogen Energy Publications LLC