Molecular dynamics study of carbon dioxide hydrate dissociation

Sapna Sarupria, Pablo G. Debenedetti

Research output: Contribution to journalArticlepeer-review

104 Scopus citations


We present results from a molecular dynamics study of the dissociation behavior of carbon dioxide (CO2) hydrates. We explore the effects of hydrate occupancy and temperature on the rate of hydrate dissociation. We quantify the rate of dissociation by tracking CO2 release into the liquid water phase as well as the velocity of the hydrate-liquid water interface. Our results show that the rate of dissociation is dependent on the fractional occupancy of each cage type and cannot be described simply in terms of overall hydrate occupancy. Specifically, we find that hydrates with similar overall occupancy differ in their dissociation behavior depending on whether the small or large cages are empty. In addition, individual cages behave differently depending on their surrounding environment. For the same overall occupancy, filled small and large cages dissociate faster in the presence of empty large cages than when empty small cages are present. Therefore, hydrate dissociation is a collective phenomenon that cannot be described by focusing solely on individual cage behavior.

Original languageEnglish (US)
Pages (from-to)6102-6111
Number of pages10
JournalJournal of Physical Chemistry A
Issue number23
StatePublished - Jun 16 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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