Jalab Rem, Saad Mohammed A, Hussein Ibnelwaleed A, Onawole Abdulmujeeb T
Gas Processing Center, College of Engineering, Qatar University, P.O. Box 2713 Doha, Qatar.
ACS Omega. 2021 Nov 16;6(47):32120-32132. doi: 10.1021/acsomega.1c04888. eCollection 2021 Nov 30.
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.
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烃流中断造成的经济损失降至最低至关重要。常见的沉淀垢中包括方解石，尤其是在油田生产设施中。以往关于阻垢剂的研究主要集中在研究几种膦酸盐和羧酸盐的性能。然而，环保意识的增强促使人们去研究环境友好型阻垢剂。研究表明，氨基酸有潜力作为单独的阻垢剂或作为阻垢剂改性试剂。在本研究中，使用分子模拟研究了10种用于方解石阻垢剂的氨基酸。评估了生态毒性、量子化学计算、结合能、几何结构和电荷分析，以全面了解这些阻垢剂与方解石{1 0 4}表面的行为和相互作用。根据密度泛函理论（DFT）模拟，丙氨酸、天冬氨酸、苯丙氨酸和酪氨酸具有最佳的阻垢性能。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，本研究预测的抑制效率顺序为酪氨酸>苯丙氨酸>丙氨酸>天冬氨酸。预测的抑制效率顺序与报道的实验结果一致。最后，几何结构和电荷分析表明，在所获得的吸附能范围内，在方解石上的吸附是物理吸附。
