2019
DOI: 10.1002/cjce.23463
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Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

Abstract: Quantum 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 Fe 2þ and Fe 3þ ions with HEDTA, EDTA, and DTPA, respectively. However, regarding EDTA, Fe 3þ could coordinate with an additional water molecule and form a seven-coordinate complex. The calculated binding ene… Show more

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Cited by 30 publications
(34 citation statements)
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“… 24 Also, dissolvers that have low pH will increase the tubular corrosion and therefore damage the facilities’ integrity. 25 , 26 Recent research studies 27 30 are directed to provide chemical dissolvers with high pH to sustain the well downhole and surface equipment, processing units, and facilities; also, this will save the corrosion inhibitor and intensifier cost that is commonly added to the treatment operations for low pH dissolvers. 31 , 32 Ahmed et al 28 added tetrakis hydroxymethyl phosphonium salts (THPS) to ethylenediaminetetraacetic acid (EDTA) to formulate a slightly alkaline chemical solution with about pH value of 8.…”
Section: Scale Removalmentioning
confidence: 99%
“… 24 Also, dissolvers that have low pH will increase the tubular corrosion and therefore damage the facilities’ integrity. 25 , 26 Recent research studies 27 30 are directed to provide chemical dissolvers with high pH to sustain the well downhole and surface equipment, processing units, and facilities; also, this will save the corrosion inhibitor and intensifier cost that is commonly added to the treatment operations for low pH dissolvers. 31 , 32 Ahmed et al 28 added tetrakis hydroxymethyl phosphonium salts (THPS) to ethylenediaminetetraacetic acid (EDTA) to formulate a slightly alkaline chemical solution with about pH value of 8.…”
Section: Scale Removalmentioning
confidence: 99%
“…This level of theory and basis set have been used in previous studies and known to give reliable results. 11 , 44 All calculations were done in implicit solvent using the polarizable continuum model self-consistent reaction field. 45 There were no imaginary frequencies, ensuring that the molecules had reached a true minimum.…”
Section: Computational Detailsmentioning
confidence: 99%
“…The understanding of the origin of iron, formation of the iron sulfides, and sulfidation processes for iron surfaces is very important for the chemical surface interactions and provides a key role for designing the removal of iron sulfide scale [43]. Recently, a work by Onawole et al [44] provided a new way for designing green chelating agents for the chemical removal of iron sulfide scale. Another recent study was performed to determine the optimum treatment time and pH control for the chelating agent as a chemical dissolution for the iron sulfide [45].…”
Section: Iron Sulfide Scale Removalmentioning
confidence: 99%