介观模拟方法研究高分子表面活性剂在水介质中的聚集行为

doi:10.3866/PKU.WHXB20110328

Abstract

Abstract:

Polymeric surfactants are widely used in many fields. Their aggregation behavior is different from that of small molecule surfactants because of complex configurations and large molecular weights. The studies of aggregation behavior at the micro-level can guide applications and therefore, many researchers have focused on theoretical investigations. With the recent advances in computer simulations, the study of surfactant aggregation behavior in aqueous solutions at the micro- or meso-level has been successfully undertaken. Based on our recent work, we review the aggregation behavior of polymeric surfactants by dissipative particle dynamics (DPD) and mesoscopic dynamics (MesoDyn). This paper especially introduces research about the phase behavior of polymeric surfactants as well as their interactions with low molecular weight surfactants. This method can directly provide the process of phase separations and changes in the conformation of the aggregates, which are not observable in macro- experiments. This method has the potential to complement and guide experimental methods.

Key words: Polymeric surfactant, Low molecular weight surfactant, Dissipative particle dynamics, Mesoscopic dynamics, Aggregation behavior

MSC2000:

O648

PANG Jin-Yu, Lü Xin, ZHANG Jian, YUAN Shi-Ling, XU Gui-Ying. Mesoscopic Simulations on the Aggregation Behavior of Polymeric Surfactants in Aqueous Solutions[J].Acta Phys. -Chim. Sin., 2011, 27(03): 520-529.

References

(1) Zhao, D. Y.; Huo, Q. S.; Feng, J. L.; Chmelka, B. F.; Stucky, G. D. J. Am. Chem. Soc. 1998, 120, 6024.
(2) Shen, Y. D. Macromolecule Surfactants; Chemical Industry Press: Beijing, 2002; pp 121-150. [沈一丁.高分子表面活性剂. 北京: 化学工业出版社, 2002: 121-150.]
(3) Gu, C. F.; Chen, D. Y.; Jiang, M. Macromolecules 2004, 37, 1666.
(4) Hui, T. R.; Chen, D. Y.; Jiang, M. Macromolecules 2005, 38, 5834.
(5) Xin, X.; Xu, G. Y.; Zhao, T. T.; Zhu, Y. Y.; Shi, X. F.; Gong, H. J.; Zhang, Z. Q. J. Phys. Chem. C 2008, 112, 16377.
(6) Dou, W. L.; Xin, X.; Xu, G. Y. Acta Phys. -Chim. Sin. 2009, 25, 382. [窦文龄, 辛霞, 徐桂英. 物理化学学报, 2009, 25, 382.]
(7) Gong, H. J.; Xu, G. Y.; Ding, H.; Shi, X. F.; Tan, Y. B. Eur. Polym. J. 2009, 45, 2540.
(8) D'Errico, G.; Paduano, L.; Khan, A. J. Colloid Interface Sci. 2004, 279, 379.
(9) Mortensen, K.; Brown, W.; Jorgensen, E. Macromolecules 1994, 27, 5654.
(10) Zhou, Z.; Chu, B. Macromolecules 1994, 27, 2025.
(11) Chowdhry, B. Z.; Snowden, M. J.; Leharne, S. A. Eur. Polym. J. 1999, 35, 273.
(12) Jiang, R.; Jin, Q. H.; Li, B. H.; Ding, D. T. Macromolecules 2006, 39, 5891.
(13) Andrew, R. L. Molecular Modelling, Principles and Applications; Addison Wesley Longman Limited: London, 1996.
(14) Yang, X. Z. Molecular Modeling and Polymer Materials; Science Press: Beijing, 2002. [杨小震. 分子模拟与高分子材料. 北京: 科学出版社, 2002.]
(15) Chen, Z. L.; Xu, W. R.; Tang, L. D. Principles and Application of Molecular Simulation; Chemical Industry Press: Beijing, 2007; pp 240-287. [陈正隆, 徐为人, 汤立达. 分子模拟的理论与实践. 北京: 化学工业出版社, 2007: 240-287.]
(16) Wang, R.; Tang, P.; Qiu, F.; Yang, Y. J. Phys. Chem. B 2005, 109, 17120.
(17) Xia, J.; Sun, M.; Qiu, F.; Zhang, H.; Yang, Y. Macromolecules 2005, 38, 9324.
(18) Shelley, J. C.; Shelley, M. Y. Curr. Opin. Colloid Interface Sci. 2000, 5, 101.
(19) Warren, P. B. Curr. Opin. Colloid Interface Sci. 1998, 3, 620.
(20) Liu, Y.; Kong, B.; Yang, X. Z. Polymer 2005, 46, 2811.
(21) Li, Y. M.; Xu, G. Y.; Chen, Y. J.; Luan, Y. X.; Yuan, S. L. Comput. Mater. Sci. 2006, 36, 386.
(22) Li, Y. M.; Yuan, S. L.; Xu, G. Y. Acta Phys. -Chim. Sin. 2003, 19, 986. [李一鸣, 苑世领, 徐桂英. 物理化学学报. 2003, 19, 986.]
(23) Chen, Y. J.; Yuan, S. L.; Xu, G. Y. Chemistry 2004, 11, 813. [陈贻建, 苑世领, 徐桂英. 化学通报, 2004, 11, 813.]
(24) Li, Y. Y.; Guo, S. L.; Wang, K. X.; Xu, X. J. Pro. Chem. 2000, 12, 361. [李有勇, 郭森立, 王凯旋, 徐筱杰. 化学进展, 2000, 12, 361.]
(25) Zhang, X. Q.; Yuan, S. L.; Xu, G. Y.; Liu, C. B. Acta Phys. -Chim. Sin. 2007, 23, 139. [张秀青, 苑世领, 徐桂英, 刘成卜. 物理化学学报, 2007, 23, 139.]
(26) You, H.; Zhao, B.; Wang, Z. W. Acta Phys. -Chim. Sin. 2009, 25, 67. [游慧, 赵波, 王正武. 物理化学学报, 2009, 25, 67.]
(27) Li, S. Y.; Zheng, F. X.; Zhang, X. R.; Wang, W. C. J. Phys. Chem. B 2009, 113, 1143.
(28) Hoogerbrugge, P. J.; Koelman, J. M. A. A. Europhys Lett. 1992, 19, 155.
(29) van Vlimmeren, B. A. C.; Maurits, N. M.; Zvelindovsky, A. V.; Sevink, G. J. A.; Fraaije, J. G. E. M. Macromolecules 1999, 32, 646.
(30) Groot, R. D.; Madden, T. J. J. Chem. Phys. 1998, 108, 8713.
(31) Groot, R. D.; Warren, P. B. J. Chem. Phys. 1997, 107, 4423.
(32) Sun, H. Y.; Xu, G. Y.; Li, Y. M.; Chen, Y. J. J. Fluorine Chem. 2006, 127, 187.
(33) Yuan, S. L.; Cai, Z. T.; Xu, G. Y. Acta Chim. Sin. 2002, 62, 241. [苑世领, 蔡政亭, 徐桂英. 化学学报, 2002, 62, 241.]
(34) Qian, H. J.; Lu, Z. Y.; Chen, L. J.; Li, Z. S.; Sun, C. C. Macromolecules 2005, 38, 1395.
(35) Yuan, S. L.; Wu, R.; Cai, Z. T. Acta Phys. -Chim, Sin. 2004, 20, 811. [苑世领, 吴锐, 蔡政亭. 物理化学学报, 2004, 20, 811.]
(36) Alexandridis, P.; Olsson, U.; Lindman, B. Macromolecules 1995, 28, 7700.
(37) Hecht, E.; Mortensen, K.; Hoffmann, H. Macromolecules 1995, 28, 5465.
(38) Malka, K.; Schlick, S. Macromolecules 1997, 30, 456.
(39) Cao, X. R.; Xu, G. Y.; Li, Y. M.; Zhang, Z. Q. J. Phys. Chem. A 2005, 109, 10418.
(40) Won, Y. Y.; Davis, H. T.; Bates, F. S.; Agmalian, M.; Wignall, G. D. J. Phys. Chem. B 2000, 104, 7134.
(41) Yang, L.; Alexandridis, P.; Steytler, D. C.; Kositza, M. J.; Holzwarth, J. F. Langmuir 2000, 16, 8555.
(42) Guo, S. L.; Hou, T. J.; Xu, X. J. J. Phys. Chem. B 2002, 106, 11397.
(43) Groot, R. D. Langmuir 2000, 16, 7493.
(44) Meszaros, R.; Thompson, L.; Bos, M.; Varga, I.; Gilanyi, T. Langmuir 2003, 19, 609.
(45) De Lisi, R.; De Simone, D.; Milioto, S. J. Phys. Chem. B 2000, 104, 12130.
(46) Balazs, A. C.; Hu, J. Y. Langmuir 1989, 5, 1230.
(47) Balazs, A. C.; Hu, J. Y. Langmuir 1989, 5, 1253.
(48) Yuan, S. L.; Xu, G. Y.; Cai, Z. T.; Jiang, Y. S. Colloid Polym Sci. 2003, 281, 66.
(49) Yuan, S. L.; Xu, G. Y.; Luan, Y. X.; Liu, C. B. Colloids Surf. A 2005, 256, 43.
(50) Luan, Y. X.; Xu, G. Y.; Yuan, S. L.; Xiao, L.; Zhang, Z. Q. Langmuir 2002, 18, 8700.
(51) Yuan, S. L.; Cai, Z. T.; Xu, G. Y.; Jiang, Y. S. Acta Chim Sin. 2002, 60, 585. [苑世领, 徐桂英, 蔡政亭. 化学学报, 2002, 60, 585.]
(52) Yuan, S. L.; Cai, Z. T.; Xu, G. Y.; Jiang, Y. S. Chin. Chem. Lett. 2002, 13, 1025.
(53) Yuan, S. L.; Cai, Z. T.; Xu, G. Y.; Jiang, Y. S. Colloid Polym. Sci. 2003, 281, 1069.
(54) Li, Y. M.; Xu, G. Y.; Luan, Y. X.; Yuan, S. L.; Zhang, Z. Q. Colloids Surf. A 2005, 257-258, 385.
(55) Fraaije, J. G. E. M. J. Chem. Phys. 1993, 99, 9202.
(56) Malcolm, G. N.; Rowlinson, J. S. Trans. Faraday Soc. 1957, 53, 921.
(57) Fraaije, J. G. E. M.; Sevink, G. J. A. Macromolecules 2003, 36, 7891.
(58) Li, Y. Y.; Hou, T. J.; Guo, S. L.; Wang, K. X.; Xu, X. J. Phys. Chem. Chem. Phys. 2000, 2, 2749.
(59) Doi, M.; Edwards, S. F. The Theory of Polymer Dynamics; Oxford University Press: Oxford, 1986.
(60) Fraaije, J. G. E. M.; van Vlimmeren, B. A. C.; Maurits, N. M. P. M.; Evers, O. A.; Hoffman, C.; Altevogt, P.; Goldbeck-Wood, G. J. Chem. Phys. 1997, 106, 4260.
(61) Lam, Y. M.; Goldbeck-Wood, G.; Boothroyd, C. Mol. Simul. 2004, 30, 239.
(62) Lam, Y. M.; Goldbeck-Wood, G. Polymer 2003, 44, 3593.
(63) Yang, S. H.; Yuan, S. L.; Zhang, X. Q.; Yan, Y. J. Colloids Surf. A 2008, 322, 87.
(64) Kyrylyuk, A. V.; Fraaije, J. G. E. M. J. Chem. Phys. 2004, 121, 2806.
(65) Kyrylyuk, A. V.; Fraaije, J. G. E. M. J. Chem. Phys. 2004, 121, 9166.
(66) Cao, X. R.; Tan, Y. B.; Xu, G. Y. Chin. Phys. Lett. 2007, 24, 411.
(67) Cao, X. R.; Tan, Y. B.; Xu, G. Y.; Wu, D. J. Disp. Sci. Tech. 2008, 29, 70.
(68) Zhang, X. Q.; Yuan, S. L.; Wu, J. Macromolecules 2006, 39, 6631.
(69) Yuan, S. L.; Zhang, X. Q.; Chan, K. W. Langmuir 2009, 25, 2034.
(70) Zvelindovsky, A. V. M.; van Vlimmeren, B. A. C.; Sevink, G. J. A.; Mauirts, N. M.; Fraaije J. G. E. M. J. Chem. Phys. 1998, 109, 8751.
(71) Zhao, G. X.; Zhu, B. Y. Physical Chemistry of Surfactant; Peking University Press: Beijing, 1984; pp 1-26. [赵国玺, 朱王瑶. 表面活性剂物理化学. 北京: 北京大学出版社, 1984: 1-26]
(72) Li, Y. M.; Xu, G. Y.; Wu, D.; Sui ,W. P. Eur. Polym. J. 2007, 43, 2690.
(73) Li, Y. M.; Xu, G. Y.; Chen, A. M.; Yuan, S. L.; Cao, X. R. J. Phys. Chem. B 2005, 109, 22290.
(74) Yuan, S. L.; Zhang, X. Q.; Xu, G. Y.; Zhang, D. J. J. Mol. Model 2006, 12, 406.
(75) Yuan, S. L.; Liu, C. B.; Xu, G. Y.; Cai, Z. T. Chem. J. Chin. Univ. 2003, 24, 1048. [苑世领, 刘成卜, 徐桂英, 蔡政亭. 高等学校化学学报, 2003, 24, 1048.]
(76) Yuan, S. L.; Xu, G. Y.; Cai, Z. T. China Surfactant Deterg. Cosmet. 2002, 32, 1. [苑世领, 徐桂英, 蔡政亭. 日用化学工业, 2002, 32, 1.]
(77) Li Y. M. Interactions between Polysaccharide and Surfactant. Ph.D. Dissertation, Shandong University, Jinan, 2007. [李一鸣. 多糖高分子与表面活性剂之间的相互作用
[D]. 济南: 山东大学, 2007.]
(78) Li, Y. M.; Xu, G. Y.; Chen, A. M.; Dong, S. L.; Yuan, S. L. Chin. Sci. Bull. 2007, 52, 2605.
(79) Cao, X. R. The Aggregation Behavior of Water Soluble Macromolecular Surfactant. Ph.D. Dissertation, Shandong University, Jinan, 2007. [曹晓荣. 水溶性高分子表面活性剂聚集行为[D]. 济南: 山东大学, 2007.]
(80) Zhang, X. Q. Mesoscopic Simulation of the Phase Separation on Triblock Copolymer; M.S. Dissertation, Shandong University, Jinan, 2007. [张秀青. Pluronic嵌段共聚物相行为的介观模拟研究[D]. 济南: 山东大学, 2007.]
(81) Jansson, J.; Schillén, K.; Olofsson, G.; Cardoso da Silva, R.; Loh, W. J. Phys. Chem. B 2003, 108, 82.
(82) Ganguly, R.; Aswal, V. K.; Hassan, P. A.; Gopalakrishnan, I. K.; Kulshreshtha, S. K. J. Phys. Chem. B 2006, 110, 9843.
(83) Li, Y. M.; Xu, G. Y.; Zhu, Y. Y.; Wang, Y. J.; Gong, H. J. Colloids Surf. A 2009, 334, 124.
(84) Florent, G.; Patrice, M.; Dominic, J. T. Macromolecules 2009, 42, 4310.
(85) Guo, X. D.; Zhang, L. J.; Wu, Z. M.; Qian, Y. Macromolecules 2010, 43, 7839.
(86) Zhang, S. F.; Sun, L. L.; Xu, J. B.; Wu, H.; Wen, H. Energy Fuels 2010, 24, 4312.
(87) Derksen, J. J. Can. J. Chem. Eng. 2010, 88, 677.

[1]	Jianmei JIAO,Guiying XU,Xia XIN. Effect of Bile Salts on Self-Assembly and Construction of Micro-/nanomaterials [J]. Acta Phys. -Chim. Sin., 2019, 35(7): 684-696.
[2]	Teng LU,Yongxiang ZHOU,Hongxia GUO. Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study [J]. Acta Phys. -Chim. Sin., 2018, 34(10): 1144-1150.
[3]	Yi-Jian CHEN,Hong-Tao ZHOU,Ji-Jiang GE,Gui-Ying XU. Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2017, 33(6): 1214-1222.
[4]	Jun-Lin MAI,De-Lin SUN,Xue-Bo QUAN,Li-Bo LI,Jian ZHOU. Mesoscopic Structure of Nafion-Ionic Liquid Membrane Using Dissipative Particle Dynamics Simulations [J]. Acta Phys. -Chim. Sin., 2016, 32(7): 1649-1657.
[5]	Rong WANG,Ming DUAN,Yan XIONG,Xian-Yu SONG,Shen-Wen FANG. Aggregation Behaviour of Reversed Demulsifiers SP169 and DMEA169 in Aqueous Solution [J]. Acta Phys. -Chim. Sin., 2016, 32(6): 1482-1488.
[6]	Teng LIU,Hai-Yang WANG,Gui-Ying XU. Aggregation Behavior of PEO-PPO Block Polyethers and Their Application as a Drug Carrier [J]. Acta Phys. -Chim. Sin., 2016, 32(5): 1072-1086.
[7]	Ya-Xun FAN,Yu-Chun HAN,Yi-Lin WANG. Effects of Molecular Structures on Aggregation Behavior of Gemini Surfactants in Aqueous Solutions [J]. Acta Phys. -Chim. Sin., 2016, 32(1): 214-226.
[8]	XU Bo-Shen, ZHAO Ying, SHEN Xian-Liang, CONG Yue, YIN Xiu-Mei, WANG Xin-Peng, YUAN Qing, YU Nai-Sen, DONG Bin. Dissipative Particle Dynamics Simulation of Multicompartment Micelles Self-Assembled from a Blend of Triblock Copolymers and Diblock Copolymers in an Aqueous Solution [J]. Acta Phys. -Chim. Sin., 2014, 30(4): 646-653.
[9]	SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong. Multiscale Simulation Strategy for Preparing Polyurethane [J]. Acta Phys. -Chim. Sin., 2014, 30(11): 2035-2042.
[10]	CHEN Yi-Jian, LIU Teng, ZHAI Xue-Ru, XU Gui-Ying. Comparative Study on the Aggregation Behaviors of X-Shaped and Linear Block Polyethers at the Air/Water and n-Heptane/Water Interfaces [J]. Acta Phys. -Chim. Sin., 2014, 30(1): 102-110.
[11]	CHEN Mei-Ling, WANG Li-Xiang, CHEN Shan-Shan, LIU Xiao-Ya. Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2013, 29(06): 1201-1208.
[12]	YUAN Rui, LI Ying, FANG Hong-Bo, WANG Wei. Relationship between Molecular Configuration and Phase Behavior of Partially Hydrolyzed Hydrophobically Modified Polyacrylamide [J]. Acta Phys. -Chim. Sin., 2013, 29(04): 706-714.
[13]	WU Xu, CAI Xiao-Xin, WANG Jin-Ben, YANG Hui, SHI Xue-Feng. Salt Effect on Controlling Aggregation Behavior of Brush-Like Amphiphilic Polymers [J]. Acta Phys. -Chim. Sin., 2013, 29(02): 341-345.
[14]	MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo. Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles [J]. Acta Phys. -Chim. Sin., 2012, 28(07): 1751-1756.
[15]	ZHAO Xue-Yan, CAO Yu-Rong, CAO Gui-Rong, XIAO Rui-Jie. Lamellar Liquid Crystalline Phase Formed by Triblock Copolymer L64 in 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid [J]. Acta Phys. -Chim. Sin., 2012, 28(06): 1411-1417.

Mesoscopic Simulations on the Aggregation Behavior of Polymeric Surfactants in Aqueous Solutions

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0