CTAC/NaSal表面活性剂棒状胶束自组装行为的介观布朗动力学模拟

doi:10.3969/j.issn.1001-1803.2020.04.001

摘要/Abstract

摘要：

表面活性剂分子在溶液中能够自组装形成多种形式的胶束结构,使溶液呈现出不同的流动特性。表面活性剂分子的自组装行为是其众多实际应用的重要基础,因此也一直是研究热点。表面活性剂分子的自组装行为受溶液条件（质量浓度、温度、流动强度等）影响显著,但目前实验条件下很难直观地、定量地对不同溶液条件下表面活性剂分子自组装行为进行系统监测和研究。本文选取CTAC/NaSal棒状胶束溶液系统为研究对象,通过介观布朗动力学模拟计算,系统研究了不同质量浓度、温度、剪切强度下CTAC棒状胶束的自组装行为。研究表明,溶液的质量浓度、温度以及对溶液施加的剪切强度对CTAC棒状胶束的自组装能力都具有促进和抑制的两面性影响,即适当的质量浓度、温度及剪切强度有利于CTAC棒状胶束之间的自组装;相反,过高或过低的质量浓度、温度及剪切强度都不利于CTAC棒状胶束之间的自组装。

关键词: CTAC/NaSal表面活性剂, 分子自组装, 数值模拟

Abstract:

Surfactant molecules can self-assemble into a variety of micellar structures in solution, and consequently, the surfactant solution presents diverse flow characteristics. The self-assembly behavior of surfactant molecules is the important basis of surfactant practical applications, which therefore has been a research hot spot in this field. But the self-assembly process is significantly affected by solution conditions （mass concentration, temperature, flow intensity, etc.）, and can barely be tested visually and quantitatively under the present experimental conditions. Herein, the self-assembly behaviors of rodlike micelles in CTAC/NaSal surfactant solutions were systematically studied under different mass concentrations, temperatures and shear rates, utilizing the mesoscale Brownian dynamics simulation. It was found that the solution conditions, namely, mass concentration, temperature and shear rate, showed dual influence on the self-assembly behaviors of CTAC rodlike micelles. That was, the appropriate solution condition promoted the self-assembly between CTAC rodlike micelles, but the excessively strong/weak solution condition suppressed the self-assembly.

Key words: CTAC/NaSal surfactant, molecular self-assembly, numerical simulation

中图分类号:

TQ423

李俊,张兴芳,张成伟,徐娜. CTAC/NaSal表面活性剂棒状胶束自组装行为的介观布朗动力学模拟[J]. 日用化学工业, 2020, 50(4): 213-219.

LI Jun,ZHANG Xing-fang,ZHANG Cheng-wei,XU Na. Mesoscale Brownian dynamics simulation on the self-assembly behaviors of rodlike micelles of CTAC/NaSal surfactants[J]. China Surfactant Detergent & Cosmetics, 2020, 50(4): 213-219.

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参考文献 26

[1]	Zou W Z, Tan G, Jiang H Q , et al. From well-entangled to partially-entangled wormlike micelles[J]. Soft Matter, 2019,15(4) : 642-655. doi: 10.1039/c8sm02223b pmid: 30608505
[2]	Yan H, Wang Y, Zhang L G , et al. Molecular dynamics simulation of spherical-to-threadlike micelle transition in a cationic surfactant solution[J]. Molecular Simulation, 2019,45(10) : 797-805. doi: 10.1080/08927022.2019.1601190
[3]	Dreiss C A . Wormlike micelles: Where do we stand? Recent developments, linear rheology and scattering techniques[J]. Soft Matter, 2007,3(8) : 956-970. doi: 10.1039/b705775j
[4]	Zhu H Y, Gao X P, Song D Y , et al. Growth of boehmite nanofibers by assembling nanoparticles with surfactant micelles[J]. The Journal of Physical Chemistry B, 2004,108(14) : 4245-4247. doi: 10.1021/jp049485u
[5]	Chen Juan, Jiang Qi . The role of self-assembly technology in the preparation of inorganic nanomaterials with special morphology[J]. Materials Review, 2019,33(3) : 85-92. doi: 10.4103/0971-6203.42748 pmid: 19893698
[6]	Gudala M, Banerjee S, Kumar A , et al. Rheological modeling and drag reduction studies of Indian heavy crude oil in presence of novel surfactant[J]. Petroleum Science and Technology, 2017,35(24) : 2287-2295. doi: 10.1021/es001804h pmid: 11775142
[7]	Gasljevic K, Hoyer K, Matthys E F . Intentional mechanical degradation for heat transfer recovery in flow of drag-reducing surfactant solutions[J]. Experimental Thermal and Fluid Science, 2017,84:251-265. doi: 10.1016/j.expthermflusci.2017.02.004
[8]	Huang C H, Liu D J, Wei J J , et al. Direct numerical simulation of surfactant solution flow in the wide-rib rectangular grooved channel[J]. AIChE Journal, 2018,64(7) : 2898-2912. doi: 10.1002/aic.v64.7
[9]	Huang Zhiyu, Li Zhongqiang, Jing Xianwu , et al. Development and performance evaluation of the CO₂/N₂ switchable clean fracturing fluid[J]. Applied Chemical Industry, 2017,46(1) : 33-36.
[10]	Zhang Y, Dai C L, Qian Y , et al. Rheological properties and formation dynamic filtration damage evaluation of a novel nanoparticle-enhanced VES fracturing system constructed with wormlike micelles[J]. Colloids & Surfaces A, 2018,553:244-252.
[11]	Yang Zhaozhong, Zhu Jingyi, Li Xiaogang , et al. The performance of viscoelastic foamed fracturing fluids with nanoparticles[J]. Science Technology and Engineering, 2018,18(10) : 42-47.
[12]	Han Yugui, Wang Qiuxia, Zhao Peng , et al. Study on properties and oil displacement of betaine surfactant EDAB and HPAM polymer solution[J]. Advances in Fine Petrochemicals, 2018,19(4) : 5-9.
[13]	Yang J . Viscoelastic wormlike micelles and their applications[J]. Current Opinion in Colloid & Interface Science, 2002,7(5/6) : 276-281.
[14]	Chu Z L, Feng Y J . Vegetable-derived long-chain surfactants synthesized via a “green” route[J]. ACS Sustainable Chemistry & Engineering, 2013,1:75-79.
[15]	Vinarov Z, Dobreva P, Tcholakova S . Effect of surfactant molecular structure on progesterone solubilization[J]. Journal of Drug Delivery Science and Technology, 2018,43:44-49. pmid: 1851829
[16]	Ohlendorf D, Interthal W, Hoffmann H . Surfactant systems for drag reduction: Physico-chemical properties and rheological behavior[J]. Rheologica Acta, 1986,25(5) : 468-486. doi: 10.1007/BF01774397
[17]	Rehage H, Hoffmann H . Viscoelastic surfactant solutions: Model systems for rheological research[J]. Molecular Physics, 1991,74(5) : 933-973. doi: 10.1080/00268979100102721
[18]	Padalkar K V, Pal O R, Gaikar V G . Rheological characterization of mixtures of cetyl trimethylammonium bromide and sodium butyl benzene sulfonate in aqueous solutions[J]. Journal of Molecular Liquids, 2012,173:18-28. doi: 10.1016/j.molliq.2012.06.002
[19]	Xu Na, Wei Jinjia . Rheological characteristics of CTAC aqueous solutions under the combined effects of shearing and temperature[J]. Journal of Engineering Thermophysics, 2014,35(2) : 278-281.
[20]	Mo Weinan, Zhang Hongxia, Li Longchao . Experimental investigation of rheological properties of surfactant solutions[J]. China Sciencepaper, 2018 ( 5) : 504-510.
[21]	Xu N, Wei J J, Kawaguchi Y . Dynamic and energy analysis on the viscosity transitions with increasing temperature under shear for dilute CTAC surfactant solutions[J]. Industrial & Engineering Chemistry Research, 2016,55(8) : 2279-2286.
[22]	Zhang C W, Wei J J . Mesoscale simulation study of the structure and rheology of dilute solutions of flexible micelles[J]. Chemical Engineering Science, 2013,102:544-550. doi: 10.1016/j.ces.2013.08.024
[23]	Anachkov S E, Kralchevsky P A, Danov K D , et al. Disclike vs. cylindrical micelles: Generalized model of micelle growth and data interpretation[J]. Journal of Colloid and Interface Science, 2014,416:258-273. doi: 10.1016/j.jcis.2013.11.002
[24]	Castrejón-González E O, Banos V E M, Alvarado J F J , et al. Rheological model for micelles in solution from molecular dynamics[J]. Journal of Molecular Liquids, 2014,198:84-93. doi: 10.1016/j.molliq.2014.07.016
[25]	Sangwai A V, Sureshkumar R . Binary interactions and salt-induced coalescence of spherical micelles of cationic surfactants from molecular dynamics simulations[J]. Langmuir, 2011,28(2) : 1127-1135. doi: 10.1021/la203745d pmid: 22149605
[26]	Liu F, Liu D J, Zhou W J , et al. Coarse-grained molecular dynamics simulations of the breakage and recombination behaviors of surfactant micelles[J]. Industrial & Engineering Chemistry Research, 2018,57:9018-9027.