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AuthorOnawole A.T.
AuthorHussein I.A.
AuthorCarchini G.
AuthorSakhaee-Pour A.
AuthorBerdiyorov G.R.
Available date2022-04-25T10:59:46Z
Publication Date2020
Publication NameRSC Advances
AbstractNatural gas, consisting primarily of methane, is found in carbonate reservoirs of which calcite is major component. However, the complexity and heterogeneity of carbonate reservoirs remain a major challenge in estimating ultimate recovery. Herein, density functional theory calculations are employed to study the effect of surface morphology on the adsorption of CH4on the surface of CaCO3(calcite). Among the 9 different surface symmetries considered, the strongest adsorption (and consequently the largest adsorption capacity) of methane is found for the 110 surface of the material. In fact, the adsorption capacity of this surface is more than an order of magnitude larger than the one for the 104 surface, which is the lowest energy surface for the calcite. The obtained results are explained by structural analysis and charge calculations. These findings can be useful for the estimation of the ultimate gas recovery taking into account heterogeneous porosity and permeability of the carbonate reservoirs.
SponsorThe authors would like to acknowledge the support of Qatar National Research Fund (a member of Qatar Foundation) through Grant # NPRP11S-1228-170138. The fndings herein are the sole responsibility of the authors. Also, the computational resources provided by Texas A&M University in Qatar are appreciated.
PublisherRoyal Society of Chemistry
Calcium carbonate
Density functional theory
Petroleum reservoir engineering
Petroleum reservoirs
Surface morphology
Adsorption capacities
Carbonate reservoir
DFT study
Energy surface
Gas recovery
Surface symmetry
TitleEffect of surface morphology on methane interaction with calcite: a DFT study
Issue Number28
Volume Number10

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