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Calcite Scale Inhibition Using Environmental-Friendly Amino Acid Inhibitors: DFT Investigation
ACS Omega ( IF 3.7 ) Pub Date : 2021-11-16 , DOI: 10.1021/acsomega.1c04888 Rem Jalab 1 , Mohammed A Saad 1 , Ibnelwaleed A Hussein 1 , Abdulmujeeb T Onawole 1
ACS Omega ( IF 3.7 ) Pub Date : 2021-11-16 , DOI: 10.1021/acsomega.1c04888 Rem Jalab 1 , Mohammed A Saad 1 , Ibnelwaleed A Hussein 1 , Abdulmujeeb T Onawole 1
Affiliation
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Scale 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.
中文翻译：
使用环境友好型氨基酸抑制剂抑制方解石结垢：DFT 调查
防垢是一项长期挑战。这对于确保油气井的最佳利用以及将由于烃流中断造成的经济损失降至最低至关重要。方解石是常见沉淀的水垢之一，尤其是在油田生产设施中。先前关于阻垢剂的研究集中在研究几种膦酸盐和羧酸盐的性能。然而，环境意识的增强推动了对环境友好型抑制剂的研究。研究证明了使用氨基酸作为独立抑制剂或抑制剂修饰剂的潜力。在这项研究中，使用分子模拟研究了方解石抑制剂的 10 种氨基酸。生态毒性、量子化学计算、结合能、几何、和电荷分析都进行了评估，以获得这些抑制剂与方解石 {1 0 4} 表面的行为和相互作用的整体视图。根据 DFT 模拟，丙氨酸、天冬氨酸、苯丙氨酸和酪氨酸氨基酸具有最好的抑制剂特性。结果表明，丙氨酸、天冬氨酸、苯丙氨酸和酪氨酸的结合能分别为-2.16、-1.75、-2.24和-2.66 eV。因此，本研究预测了酪氨酸>苯丙氨酸>丙氨酸>天冬氨酸的抑制效率。预测的抑制效率顺序显示与报告的实验结果一致。最后，几何和电荷分析表明方解石上的吸附是在获得的吸附能范围内的物理吸附。
更新日期：2021-11-30
中文翻译：
使用环境友好型氨基酸抑制剂抑制方解石结垢：DFT 调查
防垢是一项长期挑战。这对于确保油气井的最佳利用以及将由于烃流中断造成的经济损失降至最低至关重要。方解石是常见沉淀的水垢之一，尤其是在油田生产设施中。先前关于阻垢剂的研究集中在研究几种膦酸盐和羧酸盐的性能。然而，环境意识的增强推动了对环境友好型抑制剂的研究。研究证明了使用氨基酸作为独立抑制剂或抑制剂修饰剂的潜力。在这项研究中，使用分子模拟研究了方解石抑制剂的 10 种氨基酸。生态毒性、量子化学计算、结合能、几何、和电荷分析都进行了评估，以获得这些抑制剂与方解石 {1 0 4} 表面的行为和相互作用的整体视图。根据 DFT 模拟，丙氨酸、天冬氨酸、苯丙氨酸和酪氨酸氨基酸具有最好的抑制剂特性。结果表明，丙氨酸、天冬氨酸、苯丙氨酸和酪氨酸的结合能分别为-2.16、-1.75、-2.24和-2.66 eV。因此，本研究预测了酪氨酸>苯丙氨酸>丙氨酸>天冬氨酸的抑制效率。预测的抑制效率顺序显示与报告的实验结果一致。最后，几何和电荷分析表明方解石上的吸附是在获得的吸附能范围内的物理吸附。
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