Browsing Gulf Studies Center by Subject "DFT"
Now showing items 1-2 of 2
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Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
( Elsevier B.V. , 2019 , Article)Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ... -
Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
( Wiley-Liss Inc. , 2019 , Article)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 ...