Citation: FAN Zhong-Xiang, HUANG Jian-Hua. Dissipative Particle Dynamics Simulation on Aggregation of Rod-Coil-Rod Triblock Copolymer in Dilute Solution[J]. Acta Physico-Chimica Sinica, ;2014, 30(3): 408-412. doi: 10.3866/PKU.WHXB201312271 shu

Dissipative Particle Dynamics Simulation on Aggregation of Rod-Coil-Rod Triblock Copolymer in Dilute Solution

1.
Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, P. R. China

Received Date: 17 September 2013
Available Online: 27 December 2013
Fund Project: 国家自然科学基金(21171145)资助项目 (21171145)

The aggregate morphology of rod-coil-rod copolymers in a dilute solution was investigated by dissipative particle dynamics simulations. The influences of the mutual compatibility between rod and coil blocks, the solvent property, the coil length, and the copolymer concentration on the aggregate structure were studied in detail. The simulation results show that the increase of the mutual compatibility between rod and coil blocks induces transformation of the aggregate morphology from spherical, to onion-like, to cage-like, and ultimately to cylindrical. With the increase in the hydrophobicity of the coil block, the cagelike aggregate changes into an onion-like aggregate, then a patchy aggregate, and then an inverted onionlike aggregate. Finally, a phase diagram of the rod-coil-rod triblock copolymers as a function of the coil length and the copolymer concentration is presented. It shows that cage aggregates are easily formed when the coil length is long and the concentration is relatively low, whereas onion-like aggregates are preferred when the coil length is short and the concentration is moderately low.
- Rod-coil-rod copolymer,
- Aggregation,
- Computer simulation,
- Morphology,
- Radial density distribution
1. [1]
  
  (1) Tung, Y. C.; Wu, W. C.; Chen, W. C. Macromol. Rapid Commun. 2006, 27 (21), 1838.
2. [2]
  (2) Vriezema, D. M.; Hoogboom, J.; Velonia, K.; Takazawa, K.; Christianen, P. C. M.; Maan, J. C.; Rowan, A. E.; Nolte, R. J. M. Angew. Chem. Int. Edit. 2003, 42 (7), 772. doi: 10.1002/anie.200390204
3. [3]
  (3) Lin, C. H.; Tung, Y. C.; Ruokolainen, J.; Mezzenga, R.; Chen, W. C. Macromolecules 2008, 41 (22), 8759. doi: 10.1021/ma8016629
4. [4]
  (4) Horsch, M. A.; Zhang, Z.; Glotzer, S. C. J. Chem. Phys. 2006, 125 (18), 184903. doi: 10.1063/1.2363983
5. [5]
  (5) He, L. L.; Zhang, L. X.; Ye, Y. S.; Liang, H. J. J. Phys. Chem. B 2010, 114 (21), 7189. doi: 10.1021/jp101129p
6. [6]
  (6) Jenekhe, S. A.; Chen, X. L. Science 1999, 283 (5400), 372. doi: 10.1126/science.283.5400.372
7. [7]
  (7) Cai, C. F.; Wang, L. Q.; Lin, J. P.; Zhang, X. Langmuir 2012, 28 (9), 4515. doi: 10.1021/la204941w
8. [8]
  (8) Ding, W.; Lin, S.; Lin, J.; Zhang, L. J. Phys. Chem. B 2008, 112 (3), 776. doi: 10.1021/jp076939p
9. [9]
  (9) Pinol, R.; Jia, L.; Gubellini, F.; Levy, D.; Albouy, P. A.; Keller, P.; Cao, A.; Li, M. H. Macromolecules 2007, 40 (16), 5625. doi: 10.1021/ma071064y
10. [10]
  (10) Olsen, B. D.; Segalman, R. A. Mater. Sci. Eng. R-Rep. 2008, 62 (2), 37. doi: 10.1016/j.mser.2008.04.001
11. [11]
  (11) Zhu, X. M.; Wang, L. Q.; Lin, J. P. J. Phys. Chem. B 2013, 117 (18), 5748. doi: 10.1021/jp400882h
12. [12]
  (12) Chen, J. Z.; Sun, Z. Y.; Zhang, C. X.; An, L. J.; Tong, Z. J. Chem. Phys. 2008, 128 (7), 074904. doi: 10.1063/1.2831802
13. [13]
  (13) Yang, Z. F.;Wu, J. G.; Yang, Y. K.; Zhou, X. P.; Xie, X. L. Front. Chem. Eng. China 2008, 2 (1), 85. doi: 10.1007/s11705-008-0003-6
14. [14]
  (14) Li, K.; Wang, Q. Chem. Commun. 2005, 4786.
15. [15]
  (15) Yang, Z. F.; Wang, X. T.; Yang, Y. K.; Liao, Y. G.; Wei, Y.; Xie, X. L. Langmuir 2010, 26 (12), 9386. doi: 10.1021/la100382s
16. [16]
  (16) Yuan, S. L.; Wu, R.; Cai, Z. T. Acta Phys. -Chim. Sin. 2004, 20 (8), 811. [苑世领,吴锐,蔡政亭. 物理化学学报, 2004, 20 (8), 811.] doi: 10.3866/PKU.WHXB20040806
17. [17]
  (17) Chou, S. H.; David, T. W.; Tsao, H. K.; Sheng, Y. J. Soft Matter 2011, 7 (19), 9119. doi: 10.1039/c1sm05808h
18. [18]
  (18) Chen, H. Y.; Ruckenstein, E. Soft Matter 2012, 8 (34), 8911. doi: 10.1039/c2sm26035b
19. [19]
  (19) Huang, J. H.; Fan, Z. X.; Ma, Z. X. J. Chem. Phys. 2013, 139 (6), 064905. doi: 10.1063/1.4818417
20. [20]
  (20) Hoogerbrugge, P. J.; Koelman, J. M. V. A. Europhys. Lett. 1992, 19 (3), 155. doi: 10.1209/0295-5075/19/3/001
21. [21]
  (21) Español, P. Europhys. Lett. 1997, 40 (6), 631. doi: 10.1209/epl/i1997-00515-8
22. [22]
  (22) Ripoll, M.; Ernst, M. H.; Español, P. J. Chem. Phys. 2001, 115 (15), 7271. doi: 10.1063/1.1402989
23. [23]
  (23) Kremer, K.; Grest, G. S. J. Chem. Phys. 1990, 92 (8), 5057. doi: 10.1063/1.458541
24. [24]
  (24) AlSunaidi, A.; den Otter, W. K.; Clarke, J. H. R. Philos. Trans. R. Soc. London, Ser. A 2004, 362 (1821), 1773. 15 doi: 10.1098/rsta.2004.1414
25. [25]
  (25) Groot, R. D.; Warren, P. B. J. Chem. Phys. 1997, 107 (11), 4423. doi: 10.1063/1.474784
26. [26]
  (26) Chou, S. H.; Tsao, H. K.; Sheng, Y. J. J. Chem. Phys. 2011, 134 (3), 034904. doi: 10.1063/1.3537977
27. [27]
  (27) Chen, H. Y.; Ruckenstein, E. Soft Matter 2012, 8 (5), 1327. doi: 10.1039/c2sm06968g
28. [28]
  (28) Kong, W. X.; Li, B. H.; Jin, Q. H.; Ding, D. T.; Shi, A. C. Langmuir 2010, 26 (6), 4226. doi: 10.1021/la903292f
1. [1]
  Zhiwen HU , Ping LI , Yulong YANG , Weixia DONG , Qifu BAO . Morphology effects on the piezocatalytic performance of BaTiO₃. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 339-348. doi: 10.11862/CJIC.20240172
2. [2]
  Fengqiao Bi , Jun Wang , Dongmei Yang . Specialized Experimental Design for Chemistry Majors in the Context of “Dual Carbon”: Taking the Assembly and Performance Evaluation of Zinc-Air Fuel Batteries as an Example. University Chemistry, 2024, 39(4): 198-205. doi: 10.3866/PKU.DXHX202311069
3. [3]
  Yinyin Qian , Rui Xu . Utilizing VESTA Software in the Context of Material Chemistry: Analyzing Twin Crystal Nanostructures in Indium Antimonide. University Chemistry, 2024, 39(3): 103-107. doi: 10.3866/PKU.DXHX202307051
4. [4]
  Shunliu Deng , Haifeng Su , Yaxian Zhu , Yuzhi Wang , Yuhua Weng , Zhaobin Chen , Shunü Peng , Yinyun Lü , Xinyi Hong , Yiru Wang , Xiaozhen Huang , Zhimin Lin , Lansun Zheng . Course Ideological and Political Design for Self-Building Experiments of Scientific Instruments: Taking the Construction, Debugging, and Application of Teaching Mass Spectrometer as an Example. University Chemistry, 2024, 39(2): 127-132. doi: 10.3866/PKU.DXHX202308002
5. [5]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
6. [6]
  Shihui Shi , Haoyu Li , Shaojie Han , Yifan Yao , Siqi Liu . Regioselectively Synthesis of Halogenated Arenes via Self-Assembly and Synergistic Catalysis Strategy. University Chemistry, 2024, 39(5): 336-344. doi: 10.3866/PKU.DXHX202312002
7. [7]
  Hongling Yuan , Jialin Xie , Jiawei Wang , Jixiang Zhao , Jiayan Liu , Qing Feng , Wei Qi , Min Liu . Cyclic Olefin Copolymer (COC): The Agile Vanguard in the Realm of Materials. University Chemistry, 2024, 39(7): 294-298. doi: 10.12461/PKU.DXHX202311041
8. [8]
  Qin ZHU , Jiao MA , Zhihui QIAN , Yuxu LUO , Yujiao GUO , Mingwu XIANG , Xiaofang LIU , Ping NING , Junming GUO . Morphological evolution and electrochemical properties of cathode material LiAl_0.08Mn_1.92O₄ single crystal particles. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1549-1562. doi: 10.11862/CJIC.20240022
9. [9]
  Juan Yuan , Bin Zhang , Jinping Wu , Mengfan Wang . Design of a Comprehensive Experiment on Preparation and Characterization of Cu₂(Salen)₂ Nanomaterials with Two Distinct Morphologies. University Chemistry, 2024, 39(10): 420-425. doi: 10.3866/PKU.DXHX202402014
10. [10]
  Jiahui YU , Jixian DONG , Yutong ZHAO , Fuping ZHAO , Bo GE , Xipeng PU , Dafeng ZHANG . The morphology control and full-spectrum photodegradation tetracycline performance of microwave-hydrothermal synthesized BiVO₄:Yb³⁺,Er³⁺ photocatalyst. Journal of Fuel Chemistry and Technology, 2025, 53(3): 348-359. doi: 10.1016/S1872-5813(24)60514-1
11. [11]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
12. [12]
  Pingping Zhu , Yongjun Xie , Yuanping Yi , Yu Huang , Qiang Zhou , Shiyan Xiao , Haiyang Yang , Pingsheng He . Excavation and Extraction of Ideological and Political Elements for the Virtual Simulation Experiments at Molecular Level: Taking the Project “the Simulation and Computation of Conformation, Morphology and Dimensions of Polymer Chains” as an Example. University Chemistry, 2024, 39(2): 83-88. doi: 10.3866/PKU.DXHX202309063
13. [13]
  Cunling Ye , Xitong Zhao , Hongfang Wang , Zhike Wang . A Formula for the Calculation of Complex Concentrations Arising from Side Reactions and Its Applications. University Chemistry, 2024, 39(4): 382-386. doi: 10.3866/PKU.DXHX202310043
14. [14]
  Hong Wu , Yuxi Wang , Hongyan Feng , Xiaokui Wang , Bangkun Jin , Xuan Lei , Qianghua Wu , Hongchun Li . Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes. University Chemistry, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141
15. [15]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
16. [16]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
17. [17]
  Qiqi Li , Su Zhang , Yuting Jiang , Linna Zhu , Nannan Guo , Jing Zhang , Yutong Li , Tong Wei , Zhuangjun Fan . 前驱体机械压实制备高密度活性炭及其致密电容储能性能. Acta Physico-Chimica Sinica, 2025, 41(3): 2406009-. doi: 10.3866/PKU.WHXB202406009
18. [18]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
19. [19]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
20. [20]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026

Get Citation

PDF

XML

Metrics

PDF Downloads(879)
Abstract views(778)
HTML views(7)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142