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AuthorOnawole, Abdulmujeeb T.
AuthorHussein, Ibnelwaleed A.
AuthorSultan, Abdullah
AuthorAbdel-Azeim, Safwat
AuthorMahmoud, Mohamed
AuthorSaad, Mohammed A.
Available date2020-05-14T09:55:43Z
Publication Date2019
Publication NameCanadian Journal of Chemical Engineering
ResourceScopus
ISSN84034
URIhttp://dx.doi.org/10.1002/cjce.23463
URIhttp://hdl.handle.net/10576/14810
AbstractQuantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are considered in this work. The complexes showed a coordination number of 5, 6, and 7 for Fe2+ and Fe3+ ions with HEDTA, EDTA, and DTPA, respectively. However, regarding EDTA, Fe3+ could coordinate with an additional water molecule and form a seven-coordinate complex. The calculated binding energies agreed with the experimental stability constants of the chelators in the order DTPA > EDTA > HEDTA for both Fe2+/Fe3+ complexes. The binding free energies showed a spontaneous reaction with Fe3+ having a stronger binding affinity than Fe2+ due to electrostatic forces. This investigation provides insights regarding how chelators that are applied in iron sulphide scale removal may be designed by increasing the number of nitrogen atoms to above the number of carboxylate groups. - 2019 Canadian Society for Chemical Engineering
SponsorThis publication was made possible by NPRP Grant # 9-084-2-041 from the Qatar National Research Fund (a member of Qatar Foundation). The findings achieved herein are solely the responsibility of the authors. Qatar University and the Gas Processing Center are also acknowledged for their support.
Languageen
PublisherWiley-Liss Inc.
Subjectchelating agents
DFT
DTPA
iron sulphide
scales
TitleMolecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
TypeArticle
Pagination2021-2027
Issue Number7
Volume Number97
dc.accessType Abstract Only


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