Optimizing surface wettability for confined H2–CH4 clathrates in porous activated carbon

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Rothmund, Erling, 2025, "Optimizing surface wettability for confined H2–CH4 clathrates in porous activated carbon", https://doi.org/10.18710/OGAIAG, DataverseNO, V1
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Simulation trajectories for gas clathrate hydrate equilibration, dissociation, and formation nanoconfined within a porous activated carbon host. The simulations were performed on resources provided by Sigma2—the National Infrastructure for High-Performance Computing and Data Storage in Norway, under projects nn9391k, nn9110k, and nn8084k. (2025-08-28)
Abstract: Hydrogen (H2) clathrate hydrates present an attractive solid-state solution for safe and efficient hydrogen storage. However, their practical deployment is challenged by slow formation kinetics and suboptimal storage capacities. Porous media, particularly activated carbons, have been shown to substantially enhance clathrate formation under milder conditions, yet the critical role of surface chemistry on clathrate formation kinetics and stability remains incompletely understood. This study employs molecular dynamics simulations to systematically investigate the influence of surface wettability on the formation, stability, and gas-storage performance of binary H2–CH4 clathrates confined in nanoporous activated carbon hosts. The results identified a clear optimum at moderate hydrophilicity (water contact angle of 43◦, excluding surface roughness effects), simultaneously maximizing clathrate formation rates, stability, and gas-storage efficiency. This can be attributed to the observation that highly hydrophilic surfaces disrupt clathrate hydrates through excessive structuring of interfacial water, whereas strongly hydrophobic surfaces promote gas-water phase separation, inhibiting formation and promoting dissociation. Furthermore, the critical pore size required for stable clathrate confinement is found to be minimized at intermediate wettability, thereby maximizing accessible pore volume. This study demonstrates the feasibility of a dual-storage mechanism in porous media combining micropore physisorption with meso/macropore enclathration, significantly enhancing hydrogen storage capacity across a broad range of surface chemistries. The findings provide molecular-level guidelines for optimizing the design of porous materials tailored for efficient hydrogen and methane storage applications. (2025-08-28)
Subject Chemistry; Physics
Keyword Molecular Dynamics, Activated Carbon, wettability, porous media, Hydrogen storage, Gas clathrate hydrates
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