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Molecular Insights into the Effect of Nitrogen Bubbles on the Formation of Tetrahydrofuran Hydrates.

ABSTRACT: In this work, a molecular dynamics simulation was conducted to study the microscopic mechanism of how nitrogen bubbles affect the formation of THF hydrates at the molecular level. The results obtained reveal that the nitrogen bubble can promote the formation of THF hydrates. In the system with a nitrogen bubble, more THF-filled cages were generated, and the crystal structure was more orderly. The promotion of nitrogen bubbles on hydrate crystallization comes from the dissolution of nitrogen molecules. Some of dissolved nitrogen molecules can be enclosed in small hydrate cages near the nitrogen bubble, which can serve as stable sites for hydrate crystal growth, resulting in the fact that THF-filled cages connected with N₂-filled cages are much more stable and have a long lifetime. The results in this work can help to understand the promotion effect of micro- and nano-air bubbles on the crystallization of THF hydrates.

SUBMITTER: Huang X

PROVIDER: S-EPMC9370114 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Molecular Insights into the Effect of Nitrogen Bubbles on the Formation of Tetrahydrofuran Hydrates.

Huang Xin X Li Zhenchao Z Zhang Le L He Jiayuan J Lu Hailong H

Molecules (Basel, Switzerland) 20220803 15

In this work, a molecular dynamics simulation was conducted to study the microscopic mechanism of how nitrogen bubbles affect the formation of THF hydrates at the molecular level. The results obtained reveal that the nitrogen bubble can promote the formation of THF hydrates. In the system with a nitrogen bubble, more THF-filled cages were generated, and the crystal structure was more orderly. The promotion of nitrogen bubbles on hydrate crystallization comes from the dissolution of nitrogen mole ...[more]

PMID: 35956899

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Project description: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/Å2, 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 Å3. 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 F 4 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.

Dataset Information

Molecular Insights into the Effect of Nitrogen Bubbles on the Formation of Tetrahydrofuran Hydrates.

Publications

Molecular Insights into the Effect of Nitrogen Bubbles on the Formation of Tetrahydrofuran Hydrates.

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