Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal
Scale deposition is a pertinent challenge in the oil and gas industry. Scales formed from iron sulfide are one of the troublous scales, particularly pyrite. Moreover, the use of biodegradable environmentally friendly chemicals reduces the cost compared to the conventional removal process. In this wo...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/7698762 |
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| author | Abdulmujeeb T. Onawole Ibnelwaleed A. Hussein Hassan I. Nimir Musa E. M. Ahmed Mohammed A. Saad |
| author_facet | Abdulmujeeb T. Onawole Ibnelwaleed A. Hussein Hassan I. Nimir Musa E. M. Ahmed Mohammed A. Saad |
| author_sort | Abdulmujeeb T. Onawole |
| collection | DOAJ |
| description | Scale deposition is a pertinent challenge in the oil and gas industry. Scales formed from iron sulfide are one of the troublous scales, particularly pyrite. Moreover, the use of biodegradable environmentally friendly chemicals reduces the cost compared to the conventional removal process. In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. Only one of the chemicals containing a hydroxamate functional group had a good chelating ability with Fe2+. The chelating strength and ecotoxicological properties of this chemical were compared to diethylenetriaminepentaacetic acid (DTPA), an already established iron sulfide scale remover. The new promising chemical surpassed DTPA in being a safer chemical and having a greater binding affinity to Fe2+ upon optimization, hence, a better choice. The presence of oxime (-NHOH) and carbonyl (C=O) moieties in the new chemical showed that the bidentate form of chelation is favored. Moreover, the presence of an intramolecular hydrogen bond enhanced its chelating ability. |
| format | Article |
| id | doaj-art-d80e854f24534045bfa4e477450200a9 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-d80e854f24534045bfa4e477450200a92025-02-03T06:43:29ZengWileyJournal of Chemistry2090-90632090-90712021-01-01202110.1155/2021/76987627698762Molecular Design of Novel Chemicals for Iron Sulfide Scale RemovalAbdulmujeeb T. Onawole0Ibnelwaleed A. Hussein1Hassan I. Nimir2Musa E. M. Ahmed3Mohammed A. Saad4Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, QatarGas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, QatarDepartment of Chemistry & Earth Sciences, College of Arts and Sciences, Qatar University, Doha, QatarGas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, QatarGas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, QatarScale deposition is a pertinent challenge in the oil and gas industry. Scales formed from iron sulfide are one of the troublous scales, particularly pyrite. Moreover, the use of biodegradable environmentally friendly chemicals reduces the cost compared to the conventional removal process. In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. Only one of the chemicals containing a hydroxamate functional group had a good chelating ability with Fe2+. The chelating strength and ecotoxicological properties of this chemical were compared to diethylenetriaminepentaacetic acid (DTPA), an already established iron sulfide scale remover. The new promising chemical surpassed DTPA in being a safer chemical and having a greater binding affinity to Fe2+ upon optimization, hence, a better choice. The presence of oxime (-NHOH) and carbonyl (C=O) moieties in the new chemical showed that the bidentate form of chelation is favored. Moreover, the presence of an intramolecular hydrogen bond enhanced its chelating ability.http://dx.doi.org/10.1155/2021/7698762 |
| spellingShingle | Abdulmujeeb T. Onawole Ibnelwaleed A. Hussein Hassan I. Nimir Musa E. M. Ahmed Mohammed A. Saad Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal Journal of Chemistry |
| title | Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal |
| title_full | Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal |
| title_fullStr | Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal |
| title_full_unstemmed | Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal |
| title_short | Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal |
| title_sort | molecular design of novel chemicals for iron sulfide scale removal |
| url | http://dx.doi.org/10.1155/2021/7698762 |
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