Al Hamad Mohammad, Al-Sobhi Saad Ali, Onawole Abdulmujeeb T, Hussein Ibnelwaleed A, Khraisheh Majeda
Chemical Engineering Department, College of Engineering, Qatar University, Doha 2713, Qatar.
Gas Processing Center, College of Engineering, Qatar University, Doha 2713, Qatar.
ACS Omega. 2020 Dec 17;5(51):33323-33328. doi: 10.1021/acsomega.0c05125. eCollection 2020 Dec 29.
Scale deposition is a critical issue in oil and gas exploration and production processes, causing significant blocking in tubing and consequently flow assurance and economic losses. Most studies addressing the scale formation have been limited on the experimental impact of different variables on scale formation. In this work, the inhibition of barite scale deposition was investigated by employing molecular simulations for three different scale inhibitors, namely, polyaspartic acid (PASP), nitrilotrimethylenephosphonate (NTMP), and dimethylenetriaminepenta(methylene-phosphonic acid) (DETPMP). Geometrical analyses were used to explore the performances of the inhibitors and visualize the outcomes. quantitative structure activity relationship parameters were also used to predict the activity of the inhibitors in the system. The order of the inhibitors is in agreement with the experiments with the following values for binding energies: -1.06, -0.17, and -2.33 eV for PASP, NTMP, and DETPMP, respectively. The results of this study indicated that the inhibition strength of the three inhibitors on barite scale formation can be sequenced as DETPMP > PASP > NTMP. Moreover, the ecological toxicity (eco-tox) properties were predicted, and the environmental impact of the different inhibitors was assessed. All inhibitors showed comparable eco-tox properties and predicted to be soluble in water. Molecular simulations proved to be an effective tool in the prediction of the performance and toxicity of barite scale inhibitors.
结垢是油气勘探与生产过程中的一个关键问题，会导致油管严重堵塞，进而影响流动保障并造成经济损失。大多数关于结垢形成的研究都局限于不同变量对结垢形成的实验影响。在这项工作中，通过分子模拟研究了三种不同的阻垢剂对重晶石垢沉积的抑制作用，这三种阻垢剂分别是聚天冬氨酸（PASP）、次氮基三亚甲基膦酸（NTMP）和二亚乙基三胺五（亚甲基膦酸）（DETPMP）。利用几何分析来探究阻垢剂的性能并直观呈现结果。还使用定量构效关系参数来预测体系中阻垢剂的活性。阻垢剂的顺序与实验结果一致，PASP、NTMP和DETPMP的结合能分别为-1.06、-0.17和-2.33 eV。本研究结果表明，三种阻垢剂对重晶石垢形成的抑制强度顺序为DETPMP > PASP > NTMP。此外，还预测了生态毒性（生态毒理）特性，并评估了不同阻垢剂对环境的影响。所有阻垢剂均表现出相当的生态毒理特性，且预计可溶于水。分子模拟被证明是预测重晶石垢阻垢剂性能和毒性的有效工具。
