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New Molecular Insights into Aggregation of Pure and Mixed Asphaltenes in the Presence of n-Octylphenol Inhibitor
Energy & Fuels ( IF 5.3 ) Pub Date : 2020-08-13 , DOI: 10.1021/acs.energyfuels.0c02443
Ali Ghamartale 1 , Sohrab Zendehboudi 1 , Nima Rezaei 1
Affiliation  

Asphaltene stability can be perturbed during the oil production and transportation, leading to asphaltene precipitation and deposition. Chemical inhibitors are usually added to the oil phase to postpone asphaltene deposition. The chemical bonding between asphaltene and inhibitor molecules, and the steric hindrance are the key mechanisms of aggregation inhibition. Nevertheless, the interaction mechanisms between asphaltenes and chemical inhibitors still need more research investigations. In this paper, we use an advanced computational chemistry tool, molecular dynamics (MD), to analyze the inhibitory effect of n-octylphenol (OP) on three different asphaltene structures at 1 bar and 300 K. To meet the objectives, the asphaltene aggregation and aggregate characterization in both cases of pure and mixed asphaltenes are studied. It is concluded that the archipelago asphaltene (A1) does not aggregate appreciably in the absence of OP; nevertheless, OP reduces the aggregation. The addition of OP is more effective in reducing the aggregation rate for the continental asphaltene, containing hydroxyl and pyridine groups (A2), which is due to the formation of strong hydrogen bonds between the asphaltene and OP, compared to the aromatic stacking between asphaltene and asphaltene. The presence of hydrogen bonds significantly changes the characteristics of aggregates in both scenarios: in the absence and presence of OP. Hence, OP exhibits less efficiency for the continental asphaltene case without hydrogen bond potential (A3). For the mixed asphaltene systems, OP considerably lowers the aggregation rate when A2 and A3 are simultaneously present; the higher relative portion of OP to A2 is the main reason for this behavior. This study reveals that the OP can be an effective inhibitor, depending on the distribution of different types of asphaltenes in the crude oil. The same strategy can be used to screen proper inhibitors or inhibitor mixtures for various types of asphaltenes.

中文翻译:

辛基酚抑制剂存在下纯沥青和混合沥青的聚集的新分子洞察

沥青的稳定性可能在石油生产和运输过程中受到干扰,从而导致沥青质沉淀和沉积。通常将化学抑制剂添加到油相中以推迟沥青质的沉积。沥青质和抑​​制剂分子之间的化学键以及位阻是聚集抑制的关键机制。尽管如此,沥青质与化学抑制剂之间的相互作用机理仍然需要更多的研究。在本文中,我们使用先进的计算化学工具分子动力学(MD)来分析n的抑制作用-辛基酚(OP)在1 bar和300 K的三种不同沥青质结构上。为了达到目标,研究了纯沥青质和混合沥青质两种情况下的沥青质聚集和聚集体表征。结论是,在没有OP的情况下,群岛沥青质(A1)不会明显聚集;但是,OP减少了聚合。OP的添加对于降低含有羟基和吡啶基(A2)的大陆性沥青质的聚集速率更有效,这是由于与沥青质和OP之间的芳族堆积相比,沥青质和OP之间形成了强大的氢键。沥青质。氢键的存在在两种情况下都会显着改变聚集体的特性:在没有OP的情况下。因此,在没有氢键势(A3)的大陆沥青质情况下,OP的效率较低。对于混合沥青质体系,当同时存在A2和A3时,OP会显着降低聚集速率。OP与A2的相对比例较高是此行为的主要原因。这项研究表明,根据原油中不同类型沥青质的分布,OP可以是一种有效的抑制剂。可以使用相同的策略为各种类型的沥青质筛选合适的抑制剂或抑制剂混合物。这项研究表明,根据原油中不同类型沥青质的分布,OP可以是有效的抑制剂。可以使用相同的策略为各种类型的沥青质筛选合适的抑制剂或抑制剂混合物。这项研究表明,根据原油中不同类型沥青质的分布,OP可以是有效的抑制剂。可以使用相同的策略为各种类型的沥青质筛选合适的抑制剂或抑制剂混合物。
更新日期:2020-10-16
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