Simulation on the Phase Separation Behavior of Triblock Copolymers EO20PO70EO20 by Dissipative Particle Dynamics

Abstract

Abstract: Mesoporous materials were synthesized by template possess regular channel structure, narrow pore size distribution and high surface area, which are greatly related to the self-assembly of template. In order to investigate the template aggregates in the preparation process of mesoporous materials, dissipative particle dynamics(DPD) was adopted to simulate phase behaviors of EO₂₀PO₇₀EO₂₀(P123) in water, ethanol/water solutions and silica sol. In the aqueous solution, P123 formed different morphologies at different mass fractions and four aggregation types were observed: spherical micelle(10% P123), ellipsoid micelle(20% P123), cylindrical micelle(30% P123) and 3D-cubic phase(50% P123). In the ethanol/water system, the stability of template micelles decreased with the increasing of ethanol concentration. In the silica sol, the micelle did not form when the mass fraction of P123 was less than 5%; the 3D spherical structure was observed when the mass fraction of P123 increased to 10%; and the 3D ellipsoid structure(20%), 3D-cubic phase(40%) and lamellar phase(60%) formed with the increasing of P123 mass fraction. Simulation results obtained in this work consisted with the experimental data reported in the literatures, which indicated that DPD simulation method can be used to study the influence of template on the structure of mesoporous material and guide the preparation of mesoporous material.

Key words: Dissipative particle dynamics, EO20PO70EO20, Ethanol/water solution, Silica sol, Phase separation

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CHEN Yan, ZHONG Jing*, HUANG Wei-Qiu, CHEN Ruo-Yu, HU Wen-Hu, CHEN Cheng-Lung. Simulation on the Phase Separation Behavior of Triblock Copolymers EO₂₀PO₇₀EO₂₀ by Dissipative Particle Dynamics[J]. Chem. J. Chinese Universities, 2010, 31(9): 1827.

References

[1]XU Ru-Ren(徐如人), PANG Wen-Qin(庞文琴). Molecular Sieve and Chemistry of Porous Materials(分子筛与多孔材料化学)[M], Beijing: Science Press, 2004: 530—536 [2]Bahadur P.. Current Science[J], 2001, 80(8): 1002—1007 [3]ZHAO Jian-Xi(赵剑曦), PENG Qing-Rong(彭庆蓉). Chinese Journal of Colloid and Polymer(胶体与聚合物)[J], 2000, 18(1): 1—6 [4]Li J. S., Zhang Y., Hao Y. X., Zhao J. Y., Sun X. Y., Wang L. J.. Colloid Interface Sci.[J], 2008, 326(2): 439—444 [5]Zhao D. Y., Feng J. L., Huo Q. S.. Science[J], 1998, 279: 548—552 [6]HUANG Yong-Min(黄永民), HAN Xia(韩霞), XIAO Xing-Qing(肖兴庆), ZHOU Yuan(周圆), LIU Hong-Lai(刘洪来). J. Funct. Polymers(功能高分子学报)[J], 2008, 21(1): 102—116 [7]XU Hui(徐辉), LIU Hong-Lai(刘洪来), HU Ying(胡英). J. Funct. Polymers(功能高分子学报)[J], 2005, 18(2): 173—179 [8]Groot R. D., Warren P. B.. J. Chem. Phys.[J], 1997, 107(11): 4423—4435 [9]Groot R. D., Madden T. J., Tildesley D. J.. J. Chem. Phys.[J], 1999, 110: 9739—9749 [10]LIU Wei(刘伟), QIAN Hu-Jun(钱虎军), L Zhong-Yuan(吕中元), LI Zhuo(李卓), SUN Chia-Chung(孙家锺). Chem. J. Chinese Universities(高等学校化学学报)[J], 2007, 28(3): 548—551 [11]Qian H. J., Lu Z. Y., Chen L. J., Li Z. S., Sun C.C.. Macromolecules[J], 2005, 38(4): 1395—1401 [12]Qian H. J., Chen L. J., Lu Z. Y., Li Z. S., Sun C. C.. Europhys. Lett.[J], 2006, 74(3): 466—472 [13]Xu Y., Feng J., Liu H., Hu Y.. Mol. Simul.[J], 2006, 32(5): 375—383 [14]LIU Ying-Tao(刘英涛), LI Zhan-Wei(李占伟), LÜ Zhong-Yuan(吕中元), LI Ze-Sheng(李泽生). Chem. J. Chinese Universities(高等学校化学学报)[J], 2008, 29(6): 1200—1204 [15]YUAN Shi-Ling(苑世领), WU Rui(吴锐), CAI Zheng-Ting(蔡政亭). Acta Phys. Chim. Sin.(物理化学学报)[J], 2004, 20(8): 811—815 [16]Yang S. H., Yuan S. L., Zhang X. Q., Yan Y. J.. Colloids Surf., A[J], 2008, 322(1—3): 87—96 [17]Li Y. M., Xu G. Y., Zhu Y. Y., Wang Y. J., Gong H. J.. Colloids Surf., A[J], 2009, 334(1—3): 124—130 [18]Hoogerbrugge P. J., Koolman J. M. V. A.. Europhys. Lett.[J], 1992, 19(3): 155—160 [19]Espanol P., Warren P.. Europhys. Lett.[J], 1995, 30(4): 191—196 [20]Juan S. C. C., Hua C. Y., Chen C. L., Sun X. Q., Xi H. T.. Mol. Simul.[J], 2005, 30(4): 277—282 [21]Nair B. N., Elferink W. J., Keizer K., Verweij H.. J. Colloid Interface Sci.[J], 1996, 178(2): 565—570 [22]LIN Cui-Ying(林翠英), QIU Yu(邱羽), JIANG Lin-Qin(江琳沁), ZHAO Jian-Xi(赵剑曦). J. Fuzhou University, Natural Sciences Edition(福州大学学报, 自然科学版)[J], 2000, 28(6): 77—81 [23]ZHAO Ying(赵英), XIE Yu(谢宇), LÜ Zhong-Yuan(吕中元), SUN Chia-Chung(孙家锺). Chem. J. Chinese Universities(高等学校化学学报)[J], 2009, 30(12): 2455—2459 [24]Alexandridis P., Nivaggioli T., Hatton T. A.. Langmuir[J], 1995, 11(5): 1468—1476 [25]Mortensen K., Pedersen J. S.. Macromolecules[J], 1993, 26(4): 805—812 [26]ZHANG Yan(张彦). Preparation and Characterization of Silica Membrane Supported by Hollow Fiber[D], Nanjing: Nanjing University of Science and Technology, 2005 [27]Renate M. V., Henk V.. J. Membr. Sci.[J], 1998, 143(1/2): 37—51 [28]Alberius P. C. A., Frindell K. L. F., Hayward, R. C. H., Kramer E. J., Stucky G. D., Chmelka B. F.. Chem. Mater.[J], 2002, 14 (8): 3284—3294 [29]QI Li-Min(齐利民), MA Ji-Ming(马季铭). Chem. J. Chinese Universities(高等学校化学学报)[J], 1999, 20(4): 507—510

Simulation on the Phase Separation Behavior of Triblock Copolymers EO₂₀PO₇₀EO₂₀ by Dissipative Particle Dynamics

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