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AuthorJalab R.
AuthorSaad M.A.
AuthorHussein I.A.
AuthorOnawole A.T.
Available date2022-04-25T10:59:41Z
Publication Date2021
Publication NameACS Omega
AbstractScale prevention is a long-term challenge. It is essential for ensuring the optimum utilization of oil and gas wells and minimizing economic losses due to disruptions in the hydrocarbon flow. Among the commonly precipitated scales is calcite, especially in oilfield production facilities. Previous studies on scale inhibitors have focused on investigating the performance of several phosphonates and carboxylates. However, the increased environmental awareness has pushed toward investigating environmental-friendly inhibitors. Research studies demonstrated the potential of using amino acids as standalone inhibitors or as inhibitor-modifying reagents. In this study, 10 amino acids for calcite inhibitors have been investigated using molecular simulations. Eco-toxicity, quantum chemical calculations, binding energy, geometrical, and charge analyses were all evaluated to gain a holistic view of the behavior and interaction of these inhibitors with the calcite {1 0 4} surface. According to the DFT simulation, alanine, aspartic acid, phenylalanine, and tyrosine amino acids have the best inhibitor features. The results revealed that the binding energies were -2.16, -1.75, -2.24, and -2.66 eV for alanine, aspartic acid, phenylalanine, and tyrosine, respectively. Therefore, this study predicted an inhibition efficiency of the order tyrosine > phenylalanine > alanine > aspartic acid. The predicted inhibition efficiency order reveals agreement with the reported experimental results. Finally, the geometrical and charge analyses illustrated that the adsorption onto calcite is physisorption in the acquired adsorption energy range.
SponsorThis publication was made possible by Qatar University Grant No. QUCP-CENG-2021-3. The statements made herein are solely the responsibility of the authors. Gas Processing Center at Qatar University is acknowledged for providing the support and facilities. In addition, the authors would like to acknowledge the use of computational resources provided by Texas A&M University in Qatar.
PublisherAmerican Chemical Society
SubjectCalcite Scale
Environmental-Friendly Amino Acid
DFT Investigation
TitleCalcite Scale Inhibition Using Environmental-Friendly Amino Acid Inhibitors: DFT Investigation
Issue Number47
Volume Number6

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