分子动力学模拟分析表面活性剂和聚合物作为提高采收率(EOR)添加剂在水/油体系中的行为——初步研究

Muhammad Hasbi Ar-Raihan, Raisya Salsabila, Azis Adharis, P. J. Ratri, T. R. Mayangsari
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引用次数: 0

摘要

石油产量的下降导致了提高石油采收率(EOR)技术的发展,以增加石油产量。化学注油是将表面活性剂或聚合物注入储层井中进行提高采收率的方法之一。为了了解表面活性剂和聚合物在纳米尺度上的性质和动力学,使用分子动力学模拟进行了计算研究。本研究采用表面活性剂十二烷基苯磺酸钠(SDBS)和高分子聚合物聚丙烯酰胺(PAM)在原子水平上研究了它们对油水界面体系的影响。采用大规模原子/分子大规模并行模拟器(Large-scale Atomic/Molecular Massively Parallel Simulator, LAMMPS)进行分子动力学模拟,计算表面活性剂和聚合物加入后的扩散系数和界面形成能(Interface Formation Energy, IFE)值。模拟结果表明,表面活性剂和聚合物的加入对水-油界面体系的影响不同。扩散系数结果表明,SDBS与十二烷之间存在强相互作用,D值为0.01358。而PAM与水的相互作用更为显著,D = 0.059。IFE计算值的结果也表明,SDBS和PAM的加入使水-油界面体系更加稳定,其IFE值分别为-197.51和-13.13 Kcal/mol。该研究结果将作为设计新的表面活性剂或聚合物的参考和基础,以提高石油采收率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Analysis of Surfactant and Polymer Behavior on Water/Oil Systems as Additives in Enhanced Oil Recovery (EOR) Technology through Molecular Dynamics Simulation: A Preliminary Study
The decline in oil production has led to the development of the Enhanced Oil Recovery (EOR) technology to increase oil production. Chemical injection is one of the methods in EOR by injecting surfactants or polymers into reservoir wells. To understand the properties and dynamics of surfactants and polymers at the nanoscale, computational studies using molecular dynamics simulation were carried out. In this study, surfactant Sodium Dodecyl Benzene Sulfonate (SDBS) and polymers such as Polyacrylamide (PAM) were used to investigate their effect on the oil-water interface system at the atomic level. Molecular dynamics simulation was carried out using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to calculate the diffusion coefficient and Interface Formation Energy (IFE) value for the addition of the surfactant and polymers. The simulation results show that the addition of the surfactant and polymers affects the water-oil interface system differently. The diffusion coefficient results indicates that there are strong interactions between SDBS and dodecane with D of 0.01358. While for PAM, the interactions with water are more significant with D of 0.059. The results of the IFE calculation value also show that the addition of SDBS and PAM makes the water-oil interface system more stable with the negative IFE value of -197.51 and -13.13 Kcal/mol respectively. The results of this study will be used as a reference and a basis for designing new surfactants or polymers that will led to more oil recovery.
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