Acoustically-inspired force-driven separation of hydrogen from methane through nanoporous graphene membranes: a molecular dynamics study

ZZ Lahrami, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 131, 683 (2025).

DOI: 10.1007/s00339-025-08824-0

This study explores the selective separation of hydrogen (H-2) from methane (CH4) using graphene-based nanoporous membranes, focusing on the effects of pore size, pore density, and externally applied forces. Nanopores of varying sizes were engineered by selectively removing 6 to 16 carbon atoms from a pristine graphene sheet. Classical molecular dynamics (MD) simulations were conducted at 300 K, where equimolar mixtures of H-2 and CH4 were subjected to constant external forces ranging from 0 to 0.01 eV/& Aring;, applied perpendicular to the membrane. Although the applied force is temporally constant, it serves as a phenomenological approximation of net momentum transfer that may result from high-frequency acoustic excitation in experimental or industrial environments. The results demonstrate that hydrogen permeation increases significantly with force magnitude, while methane transport remains strongly restricted by pore size. Notably, nanopores formed by removing 8 or 9 carbon atoms exhibited the highest selectivity, effectively permitting hydrogen passage while excluding methane. Furthermore, increasing the pore density reduced the hydrogen saturation time, highlighting the role of pore architecture in enhancing separation efficiency. These findings offer insight into the design of acoustically-assisted, graphene-based membranes for efficient H-2/CH4 separation.

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