复杂“星形”表面活性聚合物自组装行为的耗散粒子动力学模拟

兰州理工大学学报 ›› 2022, Vol. 48 ›› Issue (4): 19-24.

复杂“星形”表面活性聚合物自组装行为的耗散粒子动力学模拟

李慧^*1,2, 王臻煜², 王宁², 魏园园², 赵海涛², 陈振斌^1,2, 林巧力^1,2

1.兰州理工大学有色金属先进加工与再利用省部共建国家重点实验室, 甘肃兰州 730050;
2.兰州理工大学材料科学与工程学院, 甘肃兰州 730050

收稿日期:2022-03-20 出版日期:2022-08-28 发布日期:2022-10-09
通讯作者: 李慧(1983-),女,吉林吉林人,副教授.Email:lihui0226@163.com
基金资助:
兰州市人才创新创业项目(2019-RC-53)

Dissipative particle dynamics simulationof the self-assembled structural behavior of complex “star” surface-active polymers

LI Hui^1,2, WANG Zhen-yu², WANG Ning², WEI Yuan-yuan² ZHAO Hai-tao², CHEN Zhen-bin^1,2, LIN Qiao-li^1,2

1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou Univ. of Tech., Lanzhou 730050, China;
2. College of Materials Science & Engineering, Lanzhou Univ. of Tech., Lanzhou 730050, China

Received:2022-03-20 Online:2022-08-28 Published:2022-10-09

摘要/Abstract

摘要： 表面活性聚合物因其改变溶液表面张力的功能,广泛应用于医疗以及化工领域.在溶液中表面活性聚合物自组装形成胶束形态决定溶液的流变性,影响自组装结构形成的因素是其研究的热点.采用耗散粒子动力学模拟方法,考察了多臂“星形”表面活性聚合物的自组装结构,通过改变表面活性聚合物链的亲疏水性,亲水基团和疏水基团的种类以及表面活性聚合物结构探索了各因素对“星形”表面活性聚合物自组装行为的影响.结果表明:“星形”表面活性聚合物能够自组装形成球形、层状、柱状/管状及囊泡胶束,溶剂条件、疏水链长度及亲疏水基团种类对胶束形态作用显著,囊泡变形规律受次级拓扑结构作用明显.

关键词: 表面活性聚合物, “星形”拓扑结构, 自组装, 耗散粒子动力学

Abstract: Surfactant polymers are widely used in medical and chemical fields because of their ability to change the surface tension of solution. The micelles formed by self-assembly surfactant polymers in solution can determine the rheological properties, and a lot of researches have been carried out on the self-assembly behavior of surfactants, among which the factors affecting the formation of self-assembly structure are the focus. Dissipative particle dynamics (DPD) method is applied, the self-assembly structure of multi-arm "star" surfactant polymers is investigated. The effects of various factors on the self-assembly behavior of “star” surfactant polymers are explored by changing the hydrophilicity and hydrophobicity of chain segments, the types of hydrophilic groups and hydrophobic groups, and the structure of surfactant polymers. The results shows that star surfactant polymers can self-assemble into spherical layered columnar/tubular and vesicle micelles. The solvent conditions, length of hydrophobic chain and the type of hydrophilic and hydrophobic groups have significant effects on the morphology of micelles, and the vesicle deformation is obviously affected by the secondary topological structure. The self-assembly mechanism of the surfactant can be used in the research of oil drilling and drug delivery.

Key words: surfactant, star topological structure, self-assembly, dissipative particle dynamics

中图分类号:

TB324

李慧, 王臻煜, 王宁, 魏园园, 赵海涛, 陈振斌, 林巧力. 复杂“星形”表面活性聚合物自组装行为的耗散粒子动力学模拟[J]. 兰州理工大学学报, 2022, 48(4): 19-24.

LI Hui, WANG Zhen-yu, WANG Ning, WEI Yuan-yuan ZHAO Hai-tao, CHEN Zhen-bin, LIN Qiao-li. Dissipative particle dynamics simulationof the self-assembled structural behavior of complex “star” surface-active polymers[J]. Journal of Lanzhou University of Technology, 2022, 48(4): 19-24.

参考文献

[1] 黄勇,姚宇航,张建晓,等.适用于不同金属材料的气体输送活性焊接方法 [J].兰州理工大学学报,2015,41(5):11-14.
[2] 王林军,李金平,袁吉,等.表面活性剂对气体水合物界面张力的影响 [J].兰州理工大学学报, 2007(5):51-54.
[3] AHMADIAN M,ANBIA M.Synthesis of spherical SBA-15 by poly(vinyl alcohol)/hydroxyl-terminated polybutadiene supermicelles as co-surfactant and its application for removal of diazinon from aqueous solution [J].Environmental Technology & Innovation,2021,24:101899.
[4] ABUCHAIBE C,PENOTT C E K,MÜLLER A J.Nanostructured hybrid fluids of amphiphilic diblock copolymers and surfactant worm-like micelles complexes [J].European Polymer Journal,2019,113:395-403.
[5] NOUHI S,KOUTSIOUBAS A,KAPAKLIS V,et al.Distortion of surfactant lamellar phases induced by surface roughness [J].The European Physical Journal-Special Topics,2020,229(17/18):2807-2823.
[6] GE X,LEI Q Y,WU S Y,et al.On the important transition of sugar-based surfactant as a microreactor for C-S coupling in water:from micelle to vesicle [J].Journal of Molecular Liquids,2021,342:117464.
[7] NAJAFI S A S,KAMRANFAR P,MADANI M,et al.Experimental and theoretical investigation of CTAB microemulsion viscosity in the chemical enhanced oil recovery process [J].Journal of Molecular Liquids,2017,232:382-389.
[8] LU Y C,LI W H,ZHANG Y Q,et al.In-situ viscosity of hydrolyzed polyacrylamides and surfactant worm-like micelle solutions in microscale capillaries [J].Acta Physico Chimica Sinica,2016,32(1):365-372.
[9] KAMRANFAR P,JAMIALAHMADI M.Effect of surfactant micelle shape transition on the microemulsion viscosity and its application in enhanced oil recovery processes [J].Journal of Molecular Liquids,2014,198:286-291.
[10] LI Z,KANG W L,ZHAO Y L,et al.Organic acid-enhanced viscoelastic surfactant and its application in fracturingfluids [J].Energy & Fuels,2021,35(4):3130-3139.
[11] LÓPEZ B C R,BASAVARAJ M G,DERITA L,et al.Sponge-to-lamellar transition in a double-tail cationic surfactant/protic Ionic liquid system:structural and rheological analysis [J].The Journal of Physical Chemistry B,2012,116(2):813-822.
[12] TAKAHASHIA Y,NASUA Y,ARAMAKIC K,et al.Unusual viscoelastic behavior of aqueous solutions of fluorocarbon-hydrocarbon hybrid surfactant and its morphological transformations [J].Journal of Fluorine Chemistry,2013,145:141-147.
[13] GONCALVES R A,POLINA N,TOMMY N,et al.Facile control of surfactant lamellar phase transition and adsorption behavior [J].RSC Advances,2020,10(31):18025-18034.
[14] BARUAH A,PATHAK A K,OJHA K.Study on the thermal stability of viscoelastic surfactant-based fluids bearing lamellar structures [J].Industrial & Engineering Chemistry Research,2015,54(31):7640-7649.
[15] RAJPUT S M,KUDDUSHI M,SHAH A,et al.Functionalized surfactant based catanionic vesicles as the soft template for the synthesis of hollow silica nanospheres as new age drug carrier [J].Surfaces and Interfaces,2020,20:100596.
[16] LI H H,CHENG Z Q,WANG Y,et al.Self-assembled star-shaped sPCL-PEG copolymer nanomicelles withPh-sensitivity for anticancer drug delivery [J].Macromolecular Chemistry and Physics,2021,222(3):2000379.
[17] ZHU Y,KUMAR P B S,LARADJI M.Conformational behavior and self-assembly of disjoint semi-flexible ring polymers adsorbed on solid substrates [J].Soft Matter,2021,17(21):5427-5435.
[18] MILCHEV A,NIKOUBASHMAN A,BINDER K.The smectic phase in semiflexible polymer materials:A large scale molecular dynamics study [J].Computational Materials Science,2019,166:230-239.
[19] MAGGS A C.Multi-scale time-stepping in molecular dynamics [J].Europhysics Letters,2017,118(2):20006.
[20] RUSSELL K W S,PAUL F C,ROBERT A W.Nucleation of the BCC phase from disorder in a diblock copolymer melt:Testing approximate theories through simulation [J].Journal of Chemical Physics,2016,145(14):144902.
[21] ZHOU G G,GAO M,DENG X J,et al.A mesoscopic DPD simulation study on long chain quaternary ammonium gemini surfactant solution [J].Journal of Dispersion Science and Technology,2020,42(1):58-66.
[22] XU Y,WU F,GUO S Y,et al.Self-assembly behaviors of zwitterionic heterogemini surfactant at an oil-water interface:A dissipative particle dynamics study [J].Journal of Dispersion Science and Technology,2019,40(7):1056-1064.
[23] HOOGERBRUGGE P J,KOELMAN J M V A.Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics [J].Europhysics Letters,1992,19(3):155-160.
[24] GROOT R A,WARREN P B.Dissipative particle dynamics:bridging the gap between atomistic and mesoscopic simulation [J].Journal of Chemical Physics,1997,107(11):4423-4435.
[25] CASTAGNA J,GUO X H,SEATON M,et al.Towards extreme scale dissipative particle dynamics simulations using multiple GPGPUs [J].Computer Physics Communications,2020,251:107159.
[26] ZHAO T Y,WANG X G,JIANG L,et al.Assessment of mesoscopic particle-based methods in microfluidic geometries [J].Journal of Chemical Physics,2013,139(8):084109.
[27] LIU X Q,ZHOU C,XIA H G,et al.Dissipative particle dynamics simulation on the self-assembly of linear ABC triblock copolymers under rigid spherical confinements [J].E-Polymers,2017,17(4):321-331.
[28] ANTONIO L,LUISA B,ROLAND N,et al.Plasma extracellular vesicle size and concentration are altered in alzheimer’sdisease,dementia with lewy bodies,and frontotemporal dementia [J].Frontiers in Cell and Devel Opmental Blology,2021,9:667369.
[29] ZHANG X W,HATAMIE A,EWING A G.Simultaneous quantification of vesicle size and catecholamine content by resistive pulses in nanopores and vesicle impact electrochemical cytometry [J].Journal of the American Chemical Society,2020,142(9):4093-4097.