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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
ResourceScopus
Identifierhttp://dx.doi.org/10.1039/d0ra02471f
URIhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85084308532&doi=10.1039%2fd0ra02471f&partnerID=40&md5=bddf7d59e1869731e40ff7601d3c4a8a
URIhttp://hdl.handle.net/10576/30409
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.
Languageen
PublisherRoyal Society of Chemistry
SubjectAdsorption
Calcite
Calcium carbonate
Carbonation
Density functional theory
Methane
Petroleum reservoir engineering
Petroleum reservoirs
Surface morphology
Adsorption capacities
Carbonate reservoir
DFT study
Energy surface
Gas recovery
Surface symmetry
Morphology
TitleEffect of surface morphology on methane interaction with calcite: a DFT study
TypeArticle
Pagination16669-16674
Issue Number28
Volume Number10
dc.accessType Abstract Only


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