Wax deposition can cause a slowdown in operation by restricting crude oil flow in the pipeline. Chemical inhibitors interact with the wax molecule in crude oil and prevent wax aggregation. The molecular dynamics (MD) simulation was used to analyze the intermolecular interaction between a wax molecule of n-icosane and a Gemini surfactant 2,5,8,11 tetramethyl 6 dodecyn-5,8 diol ethoxylate (GS) with three distinct nanoparticles: silicon dioxide (SiO₂)(NP1), tin oxide (SnO)(NP2), and nickel oxide (Ni₂O₃)(NP3). The desired structural feature of the radial distribution function (rdf) was analyzed using the COMPASS force field. Weakest intermolecular interaction between n-icosane (highest rdf value of 5.25 Å), indicating high wax solubility, was achieved in the presence of GS/NP3 blend. In addition, GS/NP3 blend gave the strongest van der Waals (vdW) interaction with a hydrogen atom in n-icosane. The presence of the O carbonyl group in both GS and NP3 establishes a higher number of hydrogen bonds. Thus, the GS/NP3 blend acts as the best inhibitor compared to the individual GS and NP3. The simulation analysis on the degree of wax formation reduction using GS/NP3 blend correlated well with cold finger experiment that showed a wax formation reduction of 61.6%.

中文翻译：

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Gemini表面活性剂和纳米颗粒在马来西亚原油蜡抑制中的分子相互作用研究

蜡沉积会限制管道中的原油流动，从而导致运行速度减慢。化学抑制剂与原油中的蜡分子相互作用并防止蜡聚集。分子动力学 (MD) 模拟用于分析正二十烷蜡分子和 Gemini 表面活性剂 2,5,8,11 四甲基 6 十二烷-5,8 二醇乙氧基化物 (GS) 与三种不同纳米颗粒之间的分子间相互作用：二氧化硅(SiO ₂ )(NP1)、氧化锡(SnO)(NP2)和氧化镍(Ni ₂ O ₃ )(NP3)。使用 COMPASS 力场分析径向分布函数 (rdf) 的所需结构特征。n之间最弱的分子间相互作用-二十烷（最高 rdf 值为 5.25 Å），表明在 GS/NP3 混合物存在下具有高蜡溶解度。此外，GS/NP3 混合物与正二十烷中的氢原子产生最强的范德华 (vdW) 相互作用。GS 和 NP3 中 O 羰基的存在建立了更多的氢键。因此，与单独的 GS 和 NP3 相比，GS/NP3 混合物是最好的抑制剂。使用 GS/NP3 混合物对蜡形成减少程度的模拟分析与冷指实验密切相关，表明蜡形成减少了 61.6%。