Homogeneous nucleation of methane hydrate in microsecond molecular dynamics simulations

Sapna Sarupria, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

158 Scopus citations


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 5 126 2 cages as well as other uncommon 5 126 3 and 5 126 4 cages, but do not possess long-range order. Clusters are dynamic in nature and undergo continuous structural rearrangements.

Original languageEnglish (US)
Pages (from-to)2942-2947
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number20
StatePublished - Oct 18 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


  • Chemical and Dynamical Processes in Solution
  • Liquids


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