Three-body aggregation of guest molecules as a key step in methane hydrate nucleation and growth.

ABSTRACT: Gas hydrates have an important role in environmental and astrochemistry, as well as in energy materials research. Although it is widely accepted that gas accumulation is an important and necessary process during hydrate nucleation, how guest molecules aggregate remains largely unknown. Here, we have performed molecular dynamics simulations to clarify the nucleation path of methane hydrate. We demonstrated that methane gather with a three-body aggregate pattern corresponding to the free energy minimum of three-methane hydrophobic interaction. Methane molecules fluctuate around one methane which later becomes the central gas molecule, and when several methanes move into the region within 0.8 nm of the potential central methane, they act as directional methane molecules. Two neighbor directio

SUBMITTER: Hu W 

PROVIDER: S-EPMC9814777 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature