We use molecular dynamics (MD) to calculate the interaction of aggregates with different solvents at 370 K to simulate the course of CO 2 injection and present a review of what prerequisites can influence the asphaltene deposition. The solvents are pure CO 2 ; a mixture of methane and ethane; a mixture of methane, ethane, and octane; and a mixture of octane and CO 2 . The results show that pure CO 2 would enhance the hydrogen bond and the dipolar interaction in asphaltene aggregates. The -charge-transfer interaction will be greatly enhanced after CO 2 injection at 370 K. This indicates that the more aromatic clusters and heteroatoms the asphaltenes have, the greater the deposition of asphaltene will be after CO 2 injection.
The carbon nanotubes(CNTs) was described according to condensed-phase optimized molecular potentials and arranged to represent coal structures, while interaction of CNTs with gas components of the system involves the Van der Waals force. Thus, we are able to study the interaction ability between coal and gas in different cases through the binding energy calculated by molecular dynamic method. We find that when there was not liquid water, the adsorption capacity of coal bed methane gases on the surface of CNTs, in the order of magnitude, was CO2>CH4>N2, and when there existed liquid water, the order of the adsorption capacity of gases changed into the order of N2>CH4>CO2>H2O. When there existed liquid water, the surface of CNTs may first absorb a very thin layer of methane molecules, and then a layer of water group, forming a layer of water film or water drops, providing large quantity of adsorption potential for the residual gases.
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