Molecular mechanisms by which tetrahydrofuran affects CO2 hydrate Growth: Implications for carbon storage
نویسندگان
چکیده
Gas hydrates have attracted significant fundamental and applied interests due to their important role in various technological environmental processes. More recently, gas shown potential applications for greenhouse capture storage. To facilitate the latter application, introducing chemical additives into clathrate could help enhance hydrate formation/growth rates, provided storage capacity is not reduced. Employing equilibrium molecular dynamics, we study impact of tetrahydrofuran (THF) on kinetics carbon dioxide (CO2) growth/dissociation CO2 hydrates. Our simulations reproduce experimental data + THF at selected operating conditions. The simulated results confirm that stoichiometric concentration does reduce capacity. This only shortage trapping sII 512 cages, but also because favored occupancy cages preferential ? water hydrogen bonds. An analysis dynamical properties hydrate-liquid interface reveals can expedite diffusion yielding a shift conditions conducive growth stability lower pressures higher temperatures compared systems without THF. These simulation augment literature observations, as they provide needed insights mechanisms be adjusted achieve optimal
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ژورنال
عنوان ژورنال: Chemical Engineering Journal
سال: 2021
ISSN: ['1873-3212', '1385-8947']
DOI: https://doi.org/10.1016/j.cej.2021.129423