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Mesoscopic probes in asphaltenes nanoaggregate structure: from perpendicular to paralleled orientation at the water-in-oil emulsions interface

机译:沥青质纳米聚集体结构的介观探针:油包水乳状液界面从垂直方向到平行方向

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It is well known that asphaltene molecules play a significant role in stabilizing emulsions of water-in-crude oil or diluted bitumen solutions. Here, the dissipative particle dynamics simulation method was employed to investigate the aggregation and orientation behaviors of asphaltene molecules at the interface of water-in-crude oil emulsions at mesoscale length. Three kinds of asphaltene model molecules with different architectural structures were employed in this work. It was found that the initially disordered asphaltenes quickly self-assembled into ordered nanoaggregates consisting of several molecules, in which the aromatic rings in asphaltenes were reoriented to form nanoaggregate structures. More importantly, the nanoaggregate structure indicates that most of the stacked polycyclic aromatic planes of island architecture asphaltenes preferred to be perpendicular to the O/W interface. However, most of the stacked polycyclic aromatic planes of archipelago architecture asphaltene tend to be parallelled to the O/W interface. Both the perpendicular and parallel nanoaggregate structures of asphaltenes form a steady protective film wrapping the water droplets which hinder the droplet–droplet coalescence. The increasing number of aliphatic chains of asphaltenes results in hindering of the π–π stacking interactions of polycyclic aromatic hydrocarbons, thus asphaltenes prefer to form the parallel orientation at the O/W interface. Our results provide insights into the fundamental understanding of self-assembly mechanisms of asphaltenes at O/W interface and the stabilization behaviors of water-in-oil emulsions with asphaltenes.
机译:众所周知,沥青质分子在稳定原油中水或稀释沥青溶液的乳液中起着重要作用。在此,采用耗散粒子动力学模拟方法研究中尺度长度的原油包水乳化液界面处沥青质分子的聚集和取向行为。这项工作采用了三种具有不同建筑结构的沥青质模型分子。发现最初无序的沥青质迅速自组装成由数个分子组成的有序纳米聚集体,其中沥青质中的芳环被重新定向以形成纳米聚集体结构。更重要的是,纳米聚集体结构表明岛状结构沥青烯的大多数堆叠多环芳族平面优选垂直于O / W界面。但是,群岛建筑沥青质的大多数堆积多环芳族平面往往与O / W界面平行。沥青质的垂直和平行纳米聚集体结构均形成稳定的保护膜,包裹着水滴,阻碍了水滴与水滴的聚结。沥青质的脂族链数量的增加导致阻碍多环芳烃的π-π堆积相互作用,因此沥青质更喜欢在O / W界面形成平行取向。我们的结果为深入了解沥青质在O / W界面的自组装机理以及油包水乳液与沥青质的稳定行为提供了基础。

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