Molecular insights into the dissociation of carbon dioxide hydrates in the presence of an ionic liquid, [BMIM][PF6]

Understanding the underlying physics of natural gas hydrate dissociation is necessary for efficient CH4 extraction and in the exploration of potential additives in the chemical injection method. Silica being “sand” is already present inside the reservoir, making the silica nanoparticle a potential green additive. Here, molecular dynamics (MD) simulations have been performed to investigate the dissociation of the CH4 hydrate in the presence and absence of ∼1, ∼2, and ∼3 nm diameter hydrophilic silica nanoparticles at 100 bar and 310 K. We find that the formation of a CH4 nanobubble has a strong influence on the dissociation rate. After the initial hydrate dissociation, the rate of dissociation slows down till the formation of a CH4 nanobubble. We find the critical concentration and size limit to form the CH4 nanobubble to be ∼0.04 mole fraction of CH4 and ∼40 to 50 CH4 molecules, respectively. The solubility of CH4 and the chemical potential of H2O and CH4 are determined via Gibbs ensemble Monte Carlo simulations. The liquid phase chemical potential of both H2O and CH4 in the presence and absence of the nanoparticle is nearly the same, indicating that the effect of this additive will not be significant. While the formation of the hydration shell around the nanoparticle via hydrogen bonding confirms the strength of interactions between the water molecules and the nanoparticle in our MD simulations, the contact of the nanoparticle with the interface is infrequent, leading to no explicit effect of the nanoparticle on the dynamics of methane hydrate dissociation.

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Molecular insights into the dissociation of carbon dioxide hydrates in the presence of an ionic liquid, [BMIM][PF6]

Cited by 2 publications

References 44 publications

Molecular insights into methane hydrate dissociation under confinement in a hydrophilic silica nanopore

Molecular insights into methane hydrate dissociation under confinement in a hydrophilic silica nanopore

Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

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