Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation.

ABSTRACT: In this work, we simulated water molecules in fixed and rigid (15,0) CNTs and the confined water molecules formed a hexagonal ice nanotube in the CNT. After the addition of methane molecules in the nanotube, the hexagonal structure of confined water molecules disappeared and were replaced by almost all the guest methane molecules. The replaced molecules formed a row of water molecules in the middle of the hollow space of the CNT. We also added five small inhibitors with different concentrations (0.8 mol% and 3.8 mol%) to methane clathrates in CNT: benzene, 1-ethyl-3-methylimidazolium chloride ionic liquid ([emim⁺][Cl^-] IL), methanol, NaCl, and tetrahydrofuran (THF). We investigated the thermodynamic and kinetic inhibition behaviors of the different inhibitors on the m

SUBMITTER: Abbaspour M 

PROVIDER: S-EPMC9971844 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature