Theoretical study of hydrogen storage in binary hydrogen-methane clathrate hydrates

Abstract

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Molecular Insight into the Growth of Hydrogen and Methane Binary Hydrates

“…We conjecture that if enough H 2 is supplied, more 5 12 cages would be filled, and increased pressure would make more H 2 enter the hydrate phase even when the pressure is above 80 MPa. Consequently, with a high percentage of H 2 in the gas phase, one can store more H 2 in the mixed hydrate, which has been predicted by theoretical evolution with the van der Waals and Platteeuw statistical thermodynamic model from Belosludov et al…”

“…On the other hand, both CH 4 and H 2 are fuel gases, and H 2 + CH 4 binary hydrates should have high energy density. However, there are few studies on H 2 + CH 4 binary hydrates, and most of them are on thermodynamic properties. − As the binary hydrates grown at high thermodynamic driving force do not resemble the composition of the most stable crystal, we conjecture that growth kinetics of hydrates can affect the overall energy storage, the details of which are difficult for experimental studies to probe because of the temporal and spatial limitation. It should be noted that the only molecular dynamics study on binary hydrate growth containing H 2 was performed by Song et al They reported the growth of binary hydrates with the mW water model and two highly soluble guest molecules (H 2 and THF), where the guest model parameters were chosen to resemble the size of H 2 and THF.…”

Influence of N2 on Formation Conditions and Guest Distribution of Mixed CO2 + CH4 Gas Hydrates

“…The chemical potential of guest molecules in the gas phase were calculated using the following equations for a non-ideal gas mixture with a Lennard–Jones interaction between molecules [20]:μig(V,T)=kBTln[NigV(2πℏ2miT)3/2]−∂∂Nig(NkBTln(1−N∑i,jεijxigxjgV)−N2∑i,jσijxigxjgV), where εi and σi are Lennard–Jones parameters. Interaction parameters between molecules of different types are defined by the combination rules εij=εiεj and …”

“…The direct use of a CO 2 + N 2 gas mixture (20 mol% CO 2 and 80 mol% N 2 to reproduce flue gas from a power plant) instead of pure CO 2 greatly enhances the overall CH 4 recovery rate in complex marine systems and reduces the costs [11] of CO 2 separation from flue gas. A great number of experimental and theoretical studies concerning the stability and composition of gas hydrates formed from gas mixtures has been published in the last decade [6,12,13,14,15,16,17,18,19,20,21,22]. In particular, a comparison of numerous experimental data on phase equilibria in a water–methane–carbon dioxide and a water–nitrogen–carbon dioxide systems were presented in papers [23,24,25,26,27,28].…”

Influence of Nitrogen on Structure, Guest Distribution and Hydrate Formation Conditions of the Mixed CO₂–CH₄ and CO₂–CH₄–N₂ Gas Hydrates

“…The direct use of a (CO2 + N2) gas mixture (20 mole% CO2 and 80 mole% N2 to reproduce flue gas from a power plant) instead of pure CO2 greatly enhances the overall CH4 recovery rate in complex marine systems and reduces costs [11] of CO2 separation from flue gas. Great number of experimental and theoretical studies concerning stability and composition of gas hydrates formed from gas mixtures has been published in last decade [6,[12][13][14][15][16][17][18][19][20][21][22]. In particular, comparison of numerous experimental data on phase equilibria in systems watermixture of methane and carbon dioxide, water-mixture of nitrogen and carbon dioxide were presented in papers [23][24][25][26][27][28].…”