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Updated: Apr 5, 2026

Methane Hydrate Crystallization on Sessile Water Droplets
Published on: May 26, 2021
Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations
Sapna Sarupria1,2, Pablo G Debenedetti2
1†Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634, United States.
Abstract:
We report atomistically detailed molecular dynamics simulations of homogeneous nucleation of methane hydrate in bulk aqueous phase in the absence of any interface. Subcritical clusters of water and methane molecules are formed in the initial segment of the simulations, which then aggregate to give the critical hydrate nucleus. This occurs over time scales of several hundred nanoseconds, indicating that the formation and aggregation of subcritical clusters can contribute significantly to the overall rate of hydrate nucleation. The clusters have elements of sI hydrate structure, such as 5(12) and 5(12)6(2) cages as well as other uncommon 5(12)6(3) and 5(12)6(4) cages, but do not possess long-range order. Clusters are dynamic in nature and undergo continuous structural rearrangements.
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