Bibliography - S. Sarupria

1. Sarupria, S., and Pablo Debenedetti, 2011: Molecular Dynamics Study of Carbon Dioxide Hydrate Dissociation. Journal of Physical Chemistry, American Chemical Society, A(115 (23)), doi:10.1021/jp110868t 6102-6111
   [ Abstract ]

   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.

2. Debenedetti, Pablo, and S. Sarupria, 2009: Hydrate Molecular Ballet. Science, 326(5956), doi:10.1126/science.1183027 1070-1071
   [ Abstract ]

   Hydrates are crystalline solids in which guest molecules are trapped within polyhedral water cages (1). They are important in hydrocarbon processing (2) and could play a major role in sustainable energy production (3, 4). Methane hydrate occurs naturally and in vast quantities on ocean floors and in permafrost, with implications for climate change and energy recovery (2). However, the molecular mechanisms leading to hydrate formation are poorly understood; this knowledge gap affects not just the science and technology of these materials, but our comprehension of hydrophobicity (5) and of disorder-order phase transitions. On page 1095 of this issue, Walsh et al. report a computational tour de force that offers a fascinating glimpse of the molecular events leading to methane hydrate formation (6).

Direct link to page: http://cmi.princeton.edu/bibliography/results.php?author=4608