A helical shape of polyoxypropylene chain for extended surfactant molecule at the water/oil interface: Theoretical and experimental study

IF 6.7 1区工程技术 Q2 ENERGY & FUELS

Fuel Pub Date : 2022-03-15 DOI:10.1016/j.fuel.2021.122835

Hong-Jia He , Hongyan Xiao , Xu-Long Cao , Fu-Qing Yuan , Xiang-Dong Jiang , Lei Zhang , Lu Zhang , Sui Zhao

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引用次数: 12

Abstract

With all-atomic molecular dynamics method, we investigated the molecular array behaviors and dynamic properties of extended surfactant: alkyl polypropylene (PO) ether sulfonate (APS) at the water/oil interface. Detailed simulation results, including interfacial thickness, stretch degree and tilt angle, all indicated that the long PO chain curled near-evenly in a row of 4 PO units at the interface on low concentration and then stretched out to achieve tight alignment on high concentration. Based on the simulation results, we proposed a helical shape of long PO chain mechanism at the water/oil interface. Furthermore, the experimental results demonstrated that long enough PO chain played an important role in adjusting the size of hydrophobic group and producing the ultralow interfacial tension, which is in good agreement with the simulation analysis. This study will improve the design and synthesis of more efficient extended surfactants in enhancing crude oil recovery.

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水/油界面延伸表面活性剂分子的螺旋形聚氧丙烯链:理论与实验研究

采用全原子分子动力学方法，研究了扩展表面活性剂烷基聚丙烯(PO)醚磺酸盐(APS)在水/油界面上的分子阵列行为和动力学性质。包括界面厚度、拉伸度和倾斜角度在内的详细模拟结果均表明，低浓度下，长链PO在界面处以4个PO单元为一排，近乎均匀地卷曲，高浓度下，长链PO向外伸展，排列紧密。基于仿真结果，提出了一种螺旋形的长PO链在水/油界面处的机理。此外，实验结果表明，足够长的PO链对调节疏水性基团的大小和产生超低界面张力具有重要作用，这与模拟分析结果吻合较好。该研究将有助于设计和合成更高效的延伸表面活性剂，以提高原油采收率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Fuel 工程技术-工程：化工

CiteScore

12.80

自引率

20.30%

发文量

3506

审稿时长

64 days

期刊介绍： The exploration of energy sources remains a critical matter of study. For the past nine decades, fuel has consistently held the forefront in primary research efforts within the field of energy science. This area of investigation encompasses a wide range of subjects, with a particular emphasis on emerging concerns like environmental factors and pollution.