2016
DOI: 10.1016/j.commatsci.2016.06.025
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Replacement micro-mechanism of CH4 hydrate by N2/CO2 mixture revealed by ab initio studies

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Cited by 47 publications
(35 citation statements)
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“…It is crucial for the stability of the mixed hydrate that CH4 occupies the small cages, and that CO2 occupies the large ones. 145,146 Liu et al 147,148 considered the stable structures of CO2, N2, CH4 and mixed hydrates and computed structural and thermal fluctuations. Their results suggest that to recover most CH4 from methane hydrates, CO2 should occupy the larger cages and N2 the smaller ones.…”
Section: Some Advancements In the Understanding Of Clathrate Hydratesmentioning
confidence: 99%
“…It is crucial for the stability of the mixed hydrate that CH4 occupies the small cages, and that CO2 occupies the large ones. 145,146 Liu et al 147,148 considered the stable structures of CO2, N2, CH4 and mixed hydrates and computed structural and thermal fluctuations. Their results suggest that to recover most CH4 from methane hydrates, CO2 should occupy the larger cages and N2 the smaller ones.…”
Section: Some Advancements In the Understanding Of Clathrate Hydratesmentioning
confidence: 99%
“…It has been investigated that the injection of CO 2 into CH 4 hydrate reserves could result in both CO 2 sequestration and CH 4 exploitation simultaneously. The hydrate equilibrium of CH 4 –CO 2 gas mixture formed after CO 2 injection has been extensively explored to confirm the feasibility of methane recovery by CO 2 swapping method. , More recently, Park et al proposed that the injection of CO 2 +N 2 gas mixture was more efficient than pure CO 2 for recovering CH 4 from hydrates; a significant increase of CH 4 recovery efficiency up to 85% was observed. Following reports on the CH 4 recovery by the exchange of CO 2 +N 2 mixture appeared later. The inclusion of N 2 in the gas exchange process between CO 2 and CH 4 in hydrates could offer an additional control on hydrates equilibria. To analyze and understand this complex thermodynamic phenomenon, the complete hydrate phase behavior of the CH 4 –N 2 –CO 2 mixture must be investigated to predict the exchange conditions and understand the mechanism occurring in the replacement in a gas hydrate reservoir. Lee et al studied the hydrate phase equilibrium behavior of the CH 4 –N 2 –CO 2 mixture with specific compositions according to the landfill gas characteristics to evaluate whether the landfill gas can be stored and transported in the form of hydrate.…”
Section: Introductionmentioning
confidence: 99%
“…At low temperature condition, CHs entrapping oxygen-contained guest molecules are less structurally stable than those containing hydrocarbons or sulfur [17][18][19] . Liu et al 20 conducted molecular dynamics (MD) simulations to study the thermodynamic and kinetic feasibility of replacing CH4 from CHs with N2/CO2 mixtures, and it was found that the replacement of CH4 with N2 and CO2 has a negative Gibbs free energy, however, CO2 molecular substitution in small cages is structurally disadvantageous. In the substitution process, CO2 molecular substitution is dominant in the thermodynamics, while N2 molecular substitution is dominant in the kinetics.…”
mentioning
confidence: 99%