长链烷基甜菜碱表面活性剂在驱油用油水界面行为的分子模拟研究

doi:10.3969/j.issn.2097-2806.2024.10.003

摘要/Abstract

摘要：

随着化学驱规模化实施，表面活性剂的需求量猛增，而甜菜碱型表面活性剂由于其优异的界面活性、抗盐性能及绿色环保等特点，是适合油田多场景开采的一类高效驱油剂。为从分子尺度探究长链烷基甜菜碱型表面活性剂的界面活性并解释提采机制，利用分子动力学模拟研究了不同疏水链长和亲水基团的甜菜碱型表面活性剂油水界面行为和微观分子构型。通过与实验数据相互验证，为宏观实验现象提供了微观分子层面解释，并归纳了长链烷基甜菜碱型表面活性剂的界面作用机制，为根据分子模拟界面迁移及分布规律进行驱油剂设计提供指导。

关键词: 长链烷基甜菜碱, 界面性能, 分子模拟, 提高采收率

Abstract:

With the large-scale implementation of chemical flooding, the demand for surfactants has increased sharply. Betaine surfactants are a type of efficient displacement agent suitable for multi-scenario exploitation in oilfields due to their excellent interfacial activity, salt resistance, and environmental friendliness. Molecular dynamics simulations were used to study the oil-water interface behavior and microscopic molecular configuration of betaine surfactants with different hydrophobic chain lengths and hydrophilic groups, so as to explore the interfacial activity of long-alkyl-chain betaine surfactants at the molecular level, and explain the recovery-enhancing mechanism. Through mutual verification between the simulation results and experimental data, microscopic explanations for macroscopic experimental phenomena were provided. Furthermore, the interfacial action mechanism of long-alkyl-chain betaine surfactants was summarized, providing guidance for the design of displacement agents based on the interface migration and distribution by molecular simulation.

Key words: long-chain alkyl betaine, interfacial property, molecular simulation, enhanced oil recovery

中图分类号:

TQ423

易飞, 孟繁涛, 陈斌, 徐浩, 吴晓燕, 李晓亮. 长链烷基甜菜碱表面活性剂在驱油用油水界面行为的分子模拟研究[J]. 日用化学工业（中英文）, 2024, 54(10): 1166-1171.

Fei Yi, Fantao Meng, Bin Chen, Hao Xu, Xiaoyan Wu, Xiaoliang Li. Molecular simulation study on the behavior of long-alkyl-chain betaine surfactants at the interface between water and the oil[J]. China Surfactant Detergent & Cosmetics, 2024, 54(10): 1166-1171.

图/表 10

图1

表1

图2

图3

图4

图5

图6

图7

图8

图9

参考文献 11

[1]	Fan Huabo, Yan Yongping, Shan Shumin, et al. Study on the experimental synthesis and influence factors of erucic acid amide propyl betaine surfactant[J]. Chemical Engineer, 2018, 32 (11) : 1-4, 16.
[2]	Atta D Y, Negash B M, Yekeen N, et al. A state-of-the-art review on the application of natural surfactants in enhanced oil recovery[J]. Journal of Molecular Liquids, 2021, 321: 114888.
[3]	Sun Lin, Dong Shuo, Zhang Guichang, et al. Mechanisms of high-salinity improvement of the stability of betaine foam[J]. Journal of Southwest Petroleum University (Science & Technology Edition), 2023, 45 (6) : 185-192.
[4]	Liao Yuemin, Hu Qi, Huang Wen, et al. Oil-water interface dynamics and oil displacement performance of hydroxysulfobetaine surfactant[J]. Contemporary Chemical Industry, 2023, 52 (6) : 1274-1278, 1283.
[5]	Liu Mengxin, Xiao Hongyan, Pan Ruosheng, et al. Synergistic effect of betaines and dialkyl chain anionic surfactants on interfacial arrangement: a molecular dynamics simulation study[J]. Langmuir, 2024, 40 (13) : 6898-6908.
[6]	Wang Shun, Wang Jing, Liu Huiqing, et al. Molecular simulation on the detachment mechanism of residual oil with the aid of surfactant[J]. Acta Petrolei Sinica, 2023, 44 (3) : 518-533. doi: 10.7623/syxb202303010
[7]	Liu Mengxin, Xiao Hongyan, Pan Ruosheng, et al. Novel insights to the effects of different modification groups on the enhanced oil recovery related properties of carboxyl nanocellulose at the crude oil/water interface[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 686: 133351.
[8]	Geng Tie, Zhao Chunhua, Liu Xuejing, et al. Molecular simulations for aggregation behavior of surfactant molecules at oil/water interface[J]. China Surfactant Detergent & Cosmetics, 2019, 49 (8) : 537-544.
[9]	Hou Yanbo, Ren Qiang, Dai Zhenyu, et al. Interaction mechanism of surfactant molecules with oil-water interfacial molecules[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2018, 34 (1) : 108-114.
[10]	Jia Han, Song Jinyong, Sun Yuqian, et al. Molecular insight into the effect of the number of introduced ethoxy groups on the calcium resistance of anionic-nonionic surfactants at the oil/water interface[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, 667: 131382.
[11]	Wang Bin, Li Xiaoliang, Wu Xiaoyan, et al. Production process optimization of long chain alkyl carboxylic acid betaine surfactant scale[J]. Petrochemical Industry Application, 2023, 42 (12) : 87-90.

[1]	邓绍林, 周鹏飞, 朱玉龙. 疏水缔合聚合物高效溶解方法研究进展[J]. 日用化学工业（中英文）, 2024, 54(4): 449-456.
[2]	常世腾, 蔡小军, 郑延成, 刘雪瑾, 易晓, 蒋筑阳. 琥珀酸酯磺酸盐物化特性及其与甜菜碱复配体系界面性能[J]. 日用化学工业（中英文）, 2023, 53(9): 989-998.
[3]	史园园, 何凯, 吴文中. 页岩油组分对油水界面性质的影响[J]. 日用化学工业（中英文）, 2023, 53(10): 1140-1146.
[4]	康万利,王康辉,李哲,吕伟,杨红斌,贾茹雪,何瑛琦. 低渗透油藏缓释型表面活性剂纳米载体研究[J]. 日用化学工业（中英文）, 2022, 52(11): 1147-1154.
[5]	李勇斌,王文栋,陈健,沈家训,刘艺,孙霜青. 烷基甜菜碱类两性离子型表面活性剂胶束化行为的分子模拟研究[J]. 日用化学工业, 2021, 51(7): 583-589.
[6]	符军伟,吴娟,梅平. 4种脂肽类生物表面活性剂的性能及其影响因素研究[J]. 日用化学工业, 2021, 51(4): 281-287.
[7]	杨荻,梅启翔,吴娟,赖璐,梅平. 含氢硅油改性聚醚破乳剂的表界面性能研究[J]. 日用化学工业, 2021, 51(3): 171-177.
[8]	张峙,胡徐彦,袁辉,李彦闯. 鼠李糖脂纳米乳液的构建及性能研究[J]. 日用化学工业, 2021, 51(11): 1067-1072.
[9]	康万利,康鑫,蒋海壮,李梦栏,杨红斌,Yulia A.Ketova,Sergey V.Galkin. 两亲聚合物设计合成及其增效体系研究（VI）——两亲聚合物乳化作用[J]. 日用化学工业, 2020, 50(6): 366-372.
[10]	康万利,贾茹雪,杨红斌,朱彤宇,李哲,Bauyrzhan Sarsenbekuly. 两亲聚合物设计合成及其增效体系研究（XII）——提高采收率[J]. 日用化学工业, 2020, 50(12): 821-828.
[11]	耿铁,赵春花,刘雪婧,苏龙,郑利强,孙继超. 表面活性剂分子在油/水界面聚集行为：分子模拟研究进展[J]. 日用化学工业, 2019, 49(8): 537-544.
[12]	候孟蝶, 李惠萍, 胡子昭, 宋宏伟. OPEO表面活性剂在油/水界面的分子动力学模拟[J]. 日用化学工业, 2018, 48(5): 243-246.
[13]	龙运前, 黄小荷, 王永政, 汪勇, 宋兴兴, 宋付权. 餐厨废弃油脂合成的生物油磺酸盐与碱复配的界面性能[J]. 日用化学工业, 2018, 48(5): 266-271.
[14]	侯聪, 吴小梅, 赖璐, 程立, 梅平. 正/负离子双子表面活性剂复配体系的油/水界面性能研究[J]. 日用化学工业, 2015, 45(12): 697-701.
[15]	李双阳, 闵长婷, 曹康玲. 分子模拟方法在双子表面活性剂溶液性质研究中的应用[J]. 日用化学工业, 2015, 45(12): 706-709.