Atomistic Insights into Carbon Dioxide Sequestration in Natural Gas Hydrates in the Presence of Mixture of Flue and Noble Gases

The exchange of carbon dioxide with methane in natural gas hydrates (NGHs) is one of the sustainable approaches for the sequestration of carbon dioxide in NGHs. However, the formation of mixed CH 4 ─CO 2 hydrates during CH 4 ─CO 2 exchange in NGHs reduces the rate of CH 4 ─CO 2 exchange in NGHs. It is reported that molecular level insights into CH 4 ─CO 2 exchange in NGHs using quaternary‐gas systems of CH 4 , CO 2, and a mixture of flue (H 2 S and N 2 ) and noble (Ne, Ar, Kr, and Xe) gases in heterogeneous medium using molecular dynamics simulation techniques. The sequestration of gases other than CH 4 in the new hydrate cages besides the interface is the highest in CO 2 :H 2 S:Ar (2:1:1) system among all the reported quaternary‐gas systems. The results show that Ar enhances CO 2 sequestration in NGHs in the presence of H 2 S rather than N 2 . The hydrate growth occurs due to the formation of dual hydrate cages. Among the methane molecules released from the hydrate slab in a binary‐gas (CH 4 ─CO 2 ) system, > 60 % of the released methane molecules reform new cages beside the interface. On the other hand, only ≈ 50 % of the released methane molecules reform new hydrate cages besides the interface in CO 2 :H 2 S:Ar (2:1:1) system.