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AuthorCarchini G.
AuthorHussein I.A.
AuthorAl-Marri M.J.
AuthorMahmoud M.
AuthorShawabkeh R.
AuthorAparicio S.
Available date2022-04-25T10:59:41Z
Publication Date2021
Publication NameJournal of Petroleum Science and Engineering
ResourceScopus
Identifierhttp://dx.doi.org/10.1016/j.petrol.2021.108963
URIhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85106933081&doi=10.1016%2fj.petrol.2021.108963&partnerID=40&md5=5b7f0c0c47dcbd0a40911354709a3d23
URIhttp://hdl.handle.net/10576/30370
AbstractIn this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were addressed, ranging from 298 to 423 K. For completeness, pure and mixed compositions were considered, to replicate the conditions present during Enhanced Gas Recovery processes by CO2 injection. When considering pure compositions, both gases stick to the surface, except for the highest temperature (423 K), where most of CH4 tend to desorb. When mixed compositions are addressed, carbon dioxide generally hinders the interaction of methane, except for high temperature, where both gases are equally distributed both close and far from the surface. To the goal of improving EGR processes on sandstone reservoirs, this work shows that a temperature of 323 K offers the best efficiency by increasing the interaction of carbon dioxide and pushing methane out of the surface. At the same time, this study would not recommend the use of very high temperatures (T > 373 K) and excessive concentration of CO2, as the majority of this gas would desorb, without improving methane extraction in a meaningful way.
SponsorThe authors would like to acknowledge the support of Qatar National Research Fund (a member of Qatar Foundation) through Grant # NPRP10-0125-170235 . The findings achieved herein are solely the responsibility of the authors. The authors would like to thank Texas A&M University in Qatar for the use of their computational resources.
Languageen
PublisherElsevier B.V.
SubjectGas adsorption
Gases
Methane
Molecular dynamics
Quartz
Recovery
Ab initio molecular dynamics
CH$-4$
CO$-2$/ injection
Condition
Dense surface
DFT
Enhanced gas recoveries
Highest temperature
Natural gas recoveries
Recovery process
Carbon dioxide
adsorption
carbon dioxide
enhanced oil recovery
extraction method
methane
molecular analysis
natural gas
quartz
TitleAb-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
TypeArticle
Volume Number205
dc.accessType Abstract Only


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