Possible formation of H2 hydrates in different nanotubes and surfaces using molecular dynamics simulation†

In this work, we simulated water molecules confined in carbon, boron nitride (BN), and silicon carbide (SiC) nanotubes with similar sizes. We also simulated water molecules confined between parallel graphene, BN, and SiC surfaces in two cases: (a) a similar geometric surface density of water of 0.177/Ų, in which the number of gas molecules was 18% of the total water molecules, and (b) a similar density profile of water of 0.04–0.05 dalton per ų. To examine H₂ hydrate formation, we added guest H₂ molecules to the confined water molecules in the nanotube and surface systems. We analyzed the formed shapes, adsorption energies, radial distribution functions (RDFs), and self-diffusion coefficients of the confined molecules in gas hydrate formation. Our results showed that a more ordered heptagonal ice nanotube was formed in the BN nanotube than that in the other systems. After the addition of H₂ molecules in the different nanotubes, some of the H₂ molecules occupied the wall of the ice nanotube and some of them positioned in the hollow space. Although gas hydrates were created in all surface systems, ordered gas hydrate shapes were formed only in the graphene system. The adsorption energy for guest H₂ molecules between the different surfaces was negative, which means that the formation of H₂ hydrates between these surfaces is a spontaneous process (unlike that in the nanotube systems). According to RDF results, the BN nanotube and graphene surfaces are proper systems to form more ordered H₂ hydrate structures. The confined water molecules have much higher diffusion coefficients in the BN nanotube and graphene surfaces than in the other systems. The F₄ parameter also substantiated hydrate formation in the different nanostructures. In a new configuration of BN and SiC systems with density profiles similar to that of the graphene system, the H₂ hydrate was not formed completely as in the case of the graphene system. H₂ hydrates formed in the new BN and SiC surfaces were less than those formed in the primary structures (with a geometrical density similar to that of the graphene system) and the graphene system.