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Molecular dynamics study of the nucleation of CH₄/C₂H₆ binary hydrate
Liu, Shuo
Liu, Shuo
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2017
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2018-10-12
Abstract
Hydrates formed from CH4/C2H6 gas mixtures have a practical significance since these gases are the main components of natural gas. Microsecond molecular dynamics simulations were performed to study hydrate nucleation and growth from CH4/C2H6 gas mixtures under 600, 700 and 800 bar pressure and focused on the incipient stages of hydrate nucleation. Some aspects of the hydrate nucleation mechanism from CH4/C2H6 mixtures can be observed from our results: the first cages to be formed are predominantly the 512 cages with CH4, with C2H6 cages forming later. Increasing CH4 concentration decreases the induction time, consistent with the observation that the first cage formed is usually with CH4. By contrast, no strong effect of C2H6 concentration on induction time was observed. Higher pressure increases the nucleation rate, the cage diversity, the number of C2H6 molecules incorporated in the early cages and decrease the time to form the incipient hydrate cluster. Moreover, the stability of the cages with CH4 increases with pressure, while the opposite trend is observed for cages with C2H6.
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