Bulk and interfacial properties of decane in the presence of carbon dioxide, methane, and their mixture

Molecular dynamics simulations were performed to study the bulk and interfacial properties of methane + n-decane, carbon dioxide + n-decane, and methane + carbon dioxide + n-decane systems under geological conditions. In addition, theoretical calculations using the predictive Peng-Robinson equation...

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Veröffentlicht in:Scientific reports 2019-12, Vol.9 (1), p.19784-10, Article 19784
Hauptverfasser: Choudhary, Nilesh, Narayanan Nair, Arun Kumar, Che Ruslan, Mohd Fuad Anwari, Sun, Shuyu
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Sprache:eng
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Zusammenfassung:Molecular dynamics simulations were performed to study the bulk and interfacial properties of methane + n-decane, carbon dioxide + n-decane, and methane + carbon dioxide + n-decane systems under geological conditions. In addition, theoretical calculations using the predictive Peng-Robinson equation of state and density gradient theory are carried out to compare with the simulation data. A key finding is the preferential dissolution in the decane-rich phase and adsorption at the interface for carbon dioxide from the methane/carbon dioxide mixture. In general, both the gas solubility and the swelling factor increase with increasing pressure and decreasing temperature. Interestingly, the methane solubility and the swelling of the methane + n-decane system are not strongly influenced by temperature. Our results also show that the presence of methane increases the interfacial tension (IFT) of the carbon dioxide + n-decane system. Typically, the IFT of the studied systems decreases with increasing pressure and temperature. The relatively higher surface excess of the carbon dioxide + n-decane system results in a steeper decrease in its IFT as a function of pressure. Such systematic investigations may help to understand the behavior of the carbon dioxide-oil system in the presence of impurities such as methane for the design and operation of carbon capture and storage and enhanced oil recovery processes.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-019-56378-y