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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.
This article was published in the following journal.
Name: Scientific reports
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A family of anaerobic METHANOCOCCALES whose organisms are thermophilic methanogens that produce methane from hydrogen and simple carbon sources such as carbon dioxide.
A copper protein that catalyzes the formation of 2 moles of 3-phosphoglycerate from ribulose 1,5-biphosphate in the presence of carbon dioxide. It utilizes oxygen instead of carbon dioxide to form 2-phosphoglycollate and 3-phosphoglycerate. EC 126.96.36.199.
An enzyme with high affinity for carbon dioxide. It catalyzes irreversibly the formation of oxaloacetate from phosphoenolpyruvate and carbon dioxide. This fixation of carbon dioxide in several bacteria and some plants is the first step in the biosynthesis of glucose. EC 188.8.131.52.
A family of zinc-containing enzymes that catalyze the reversible hydration of carbon dioxide. They play an important role in the transport of CARBON DIOXIDE from the tissues to the LUNG. EC 184.108.40.206.
A combustible, gaseous mixture of low-molecular weight PARAFFIN hydrocarbons, generated below the surface of the earth. It contains mostly METHANE and ETHANE with small amounts of PROPANE; BUTANES; and higher hydrocarbons, and sometimes NITROGEN; CARBON DIOXIDE; HYDROGEN SULFIDE; and HELIUM. (from McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)