Citation: Guo-Dong Zhang, Lin Fan, Lan Bai, Min-Hui He, Lei Zhai, Song Mo. Mesoscopic Simulation Assistant Design of Immiscible Polyimide/BN Blend Films with Enhanced Thermal Conductivity[J]. Chinese Journal of Polymer Science, ;2018, 36(12): 1394-1402. doi: 10.1007/s10118-018-2155-2 shu

Mesoscopic Simulation Assistant Design of Immiscible Polyimide/BN Blend Films with Enhanced Thermal Conductivity

Guo-Dong Zhang ^1,2 ,
Lin Fan ^1,2,, ,
Lan Bai ^1,2 ,
Min-Hui He ¹ ,
Lei Zhai ¹ ,
Song Mo ¹

a.
Laboratory of Advanced Polymer Materials, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
School of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Corresponding author: Lin Fan, fanlin@iccas.ac.cn
Received Date: 17 April 2018
Revised Date: 7 May 2018
Accepted Date: 8 May 2018
Available Online: 12 June 2018

The mesoscopic simulation technique was applied to describe the phase separation behavior of polyimide blends and used for design of immiscible polyimide/BN blend films with enhanced thermal conductivity. The simulation equilibrium morphologies of different poly(amic acid) (PAA) blend systems were investigated and compared with optical images of corresponding polyimide blend films obtained by experiment. The immiscible polyimide blend films containing nano-/micro-sized BN with vertical double percolation structure were prepared. The result indicated that the thermal conductivity of polyimide blend film with 25 wt% nano-sized BN reached 1.16 W/(m·K), which was 236% increment compared with that of the homogenous film containing the same BN ratio. The significant enhancement in thermal conductivity was attributed to the good phase separation of polyimide matrix, which made the inorganic fillers selectively localized in one continuous phase with high packing density, consequently, forming the effective thermal conductive pathway.
- Polyimide films,
- Boron nitride,
- Mesoscopic simulation,
- Thermal conductivity
1. [1]
  Liaw, D. J.; Wang, K. L.; Huang, Y. C.; Lee, K. R.; Lai, J. Y.; Ha, C. S. Advanced polyimide materials: Syntheses, physical properties and applications. Prog. Polym. Sci. 2012, 37(7), 907−974 doi: 10.1016/j.progpolymsci.2012.02.005
2. [2]
  Tong, H.; Hu, C. C.; Yang, S. Y.; Ma, Y. P.; Guo, H. X.; Fan, L. Preparation of fluorinated polyimides with bulky structure and their gas separation performance correlated with microstructure. Polymer 2015, 69, 138−147 doi: 10.1016/j.polymer.2015.05.045
3. [3]
  Wen, Y.; Liu, H.; Yang, S. Y.; Fan, L. Transparent and conductive indium tin oxide/polyimide films prepared by high-temperature radio-frequency magnetron sputtering. J. Appl. Polym. Sci. 2015, 132(44), 42753−42764 doi: 10.1002/app.42753
4. [4]
  Chen, H. Y.; Ginzburg, V. V.; Yang, J.; Yang, Y. F.; Liu, W.; Huang, Y.; Du, L. B.; Chen, B. Thermal conductivity of polymer-based composites: Fundamentals and applications. Prog. Polym. Sci. 2016, 59, 41−85 doi: 10.1016/j.progpolymsci.2016.03.001
5. [5]
  Gu, J. W.; Lv, Z. Y.; Wu, Y. L.; Guo, Y. Q.; Tian, L. D.; Qiu, H.; Li, W. Z.; Zhang, Q. Y. Dielectric thermally conductive boron nitride/polyimide composites with outstanding thermal stabilities via in-situ polymerization-electrospinning-hot press method. Compos. Part A-Appl. S. 2017, 94, 209−216 doi: 10.1016/j.compositesa.2016.12.014
6. [6]
  Kuo, D. H.; Lin, C. Y.; Jhou, Y. C.; Cheng, J. Y.; Liou, G. S. Thermal conductive performance of organosoluble polyimide/BN and polyimide/(BN plus AlN) composite films fabricated by a solution-cast method. Polym. Compos. 2013, 34(2), 252−258 doi: 10.1002/pc.22396
7. [7]
  Tsai, M. H.; Tseng, I. H.; Chiang, J. C.; Li, J. J. Flexible polyimide films hybrid with functionalized boron nitride and graphene oxide simultaneously to improve thermal conduction and dimensional stability. ACS Appl. Mater. Interfaces 2014, 6(11), 8639−8645 doi: 10.1021/am501323m
8. [8]
  Yu, X. Y.; Qu, X. W.; Naito, K.; Zhang, Q. X. Synthesis, tensile, and thermal properties of polyimide/diamond nanocomposites. J. Reinf. Plast. Compos. 2011, 30(8), 661−670 doi: 10.1177/0731684411404457
9. [9]
  Li, H. Y.; Ning, S. F.; Hu, H. B.; Bin, L.; Chen, W.; Chen, S. T. Synthesis and electrical properties of polyimide-Al₂O₃ composites. Chinese J. Polym. Sci. 2007, 25(3), 271−276 doi: 10.1142/S0256767907002102
10. [10]
  Yu, S.; Lee, J. W.; Han, T. H.; Park, C.; Kwon, Y.; Hong, S. M.; Koo, C. M. Copper shell networks in polymer composites for efficient thermal conduction. ACS Appl. Mater. Interfaces 2013, 5(22), 11618−11622 doi: 10.1021/am4030406
11. [11]
  Choi, S.; Kim, K.; Nam, J.; Shim, S. E. Synthesis of silica-coated graphite by enolization of polyvinylpyrrolidone and its thermal and electrical conductivity in polymer composites. Carbon 2013, 60, 254−265 doi: 10.1016/j.carbon.2013.04.034
12. [12]
  Li, T. L.; Hsu, S. L. Enhanced thermal conductivity of polyimide films via a hybrid of micro- and nano-sized boron nitride. J. Phys. Chem. B 2010, 114(20), 6825−6829 doi: 10.1021/jp101857w
13. [13]
  Shoji, Y.; Higashihara, T.; Tokita, M.; Morikawa, J.; Watanabe, J.; Ueda, M. Thermal diffusivity of hexagonal boron nitride composites based on cross-linked liquid crystalline polyimides. ACS Appl. Mater. Interfaces 2013, 5(8), 3417−3423 doi: 10.1021/am400460p
14. [14]
  Murakami, T.; Ebisawa, K.; Miyao, K.; Ando, S. Enhanced thermal conductivity in polyimide/silver particle composite films based on spontaneous formation of thermal conductive paths. J. Photopolym. Sci. Technol. 2014, 27(2), 187−191 doi: 10.2494/photopolymer.27.187
15. [15]
  Cao, J. P.; Zhao, X.; Zhao, J.; Zha, J. W.; Hu, G. H.; Dang, Z. M. Improved thermal conductivity and flame retardancy in polystyrene/poly(vinylidene fluoride) blends by controlling selective localization and surface modification of SiC nanoparticles. ACS Appl. Mater. Interfaces 2013, 5(15), 6915−6924 doi: 10.1021/am401703m
16. [16]
  Yuan, D. B.; Gao, Y. F.; Guo, Z. X.; Yu, J. Improved thermal conductivity of ceramic filler-filled polyamide composites by using PA6/PA66 1:1 blend as matrix. J. Appl. Polym. Sci. 2017, 134(40), 45371−45377 doi: 10.1002/app.v134.40
17. [17]
  Yorifuji, D.; Ando, S. Enhanced thermal conductivity over percolation threshold in polyimide blend films containing ZnO nano-pyramidal particles: Advantage of vertical double percolation structure. J. Mater. Chem. 2011, 21(12), 4402−4407 doi: 10.1039/c0jm04243a
18. [18]
  Yorifuji, D.; Ando, S. Enhanced thermal diffusivity by vertical double percolation structures in polyimide blend films containing silver nano particles. Macromol. Chem. Phys. 2010, 211(19), 2118−2124 doi: 10.1002/macp.v211:19
19. [19]
  Sato, K.; Horibe, H.; Shirai, T.; Hotta, Y.; Nakano, H.; Nagai, H.; Mitsuishi, K.; Watari, K. Thermally conductive composite films of hexagonal boron nitride and polyimide with affinity-enhanced interfaces. J. Mater. Chem. 2010, 20(14), 2749−2752 doi: 10.1039/b924997d
20. [20]
  Tanimoto, M.; Yamagata, T.; Miyata, K.; Ando, S. Anisotropic thermal diffusivity of hexagonal boron nitride-filled polyimide films: Effects of filler particle size, aggregation, orientation, and polymer chain rigidity. ACS Appl. Mater. Interfaces 2013, 5(10), 4374−4382 doi: 10.1021/am400615z
21. [21]
  Zhou, W.; Zuo, J.; Zhang, X.; Zhou, A. Thermal, electrical, and mechanical properties of hexagonal boron nitride-reinforced epoxy composites. J. Compos. Mater. 2013, 48(20), 2517−2526 doi: 10.1177/0021998313499953
22. [22]
  Wang, C.; Paddison, S. J. Mesoscale modeling of hydrated morphologies of sulfonated polysulfone ionomers. Soft Matter 2014, 10(6), 819−830 doi: 10.1039/C3SM52330F
23. [23]
  Zhong, T. P.; Ai, P. F.; Zhou, J. Structures and properties of pamam dendrimer: A multi-scale simulation study. Fluid Phase Equilib. 2011, 302(1-2), 43−47 doi: 10.1016/j.fluid.2010.09.037
24. [24]
  Xue, Z. J.; Liu, X. Y.; Zhuang, Q. X.; Hu, K.; Han, Z. W. Molecular simulation of the effect of graft structure on the miscibility of high-impact polystyrene blends. Polym. Compos. 2012, 33(3), 430−435 doi: 10.1002/pc.v33.3
25. [25]
  Yu, G.; Liu, J.; Zhou, J. Mesoscopic coarse-grained simulations of lysozyme adsorption. J. Phys. Chem. B 2014, 118(17), 4451−4460 doi: 10.1021/jp409326f
26. [26]
  Zhuang, Q. X.; Xue, Z. J.; Liu, X. Y.; Yuan, Y. L.; Han, Z. W. Molecular simulation of miscibility of poly(2,6-dimethyl-1,4-phenylene ether)/poly(styrene-co-acrylonitrile) blend with the compatibilizer triblock terpolymer sbm. Polym. Compos. 2011, 32(10), 1671−1680 doi: 10.1002/pc.v32.10
27. [27]
  Chen, H. Y.; Wu, J. H.; Luo, S. J.; Xi, H. X.; Qian, Y. Mesodyn and experimental approach to the structural fabrication and pore-size adjustment of SBA-15 molecular sieves. Adsorpt. Sci. Technol. 2009, 27(6), 579−592 doi: 10.1260/0263-6174.27.6.579
28. [28]
  Luo, X.; Xie, S. J.; Huang, W.; Dai, B. N.; Lu, Z. Y.; Yan, D. Y. Effect of branching architecture on glass transition behavior of hyperbranched copolystyrenes: The experiment and simulation studies. Chinese J. Polym. Sci. 2015, 34(1), 77−87 doi: 10.1007/s10118-016-1730-7
29. [29]
  Ouyang, Y. T.; Guo, H. X. Phase behavior of amphiphiles at liquid crystals/water interface: A coarse-grained molecular dynamics study. Chinese J. Polym. Sci. 2014, 32(10), 1298−1310 doi: 10.1007/s10118-014-1520-z
30. [30]
  Tanaka, T.; Yamaguchi, K.; Yamamoto, S. Rhodamine-B-doped and Au(III)-doped PMMA film for three-dimensional multi-layered optical memory. Opt. Commun. 2002, 212(1-3), 45−50 doi: 10.1016/S0030-4018(02)01965-X
31. [31]
  Kumacheva, E.; Kalinina, O.; Lilge, L. Three-dimensional arrays in polymer nanocomposites. Adv. Mater. 1999, 11(3), 231−234 doi: 10.1002/(ISSN)1521-4095
32. [32]
  Chen, H.; Ginzburg, V.; Yang, J.; Yang, Y. F.; Liu, W.; Huang, Y.; Du, L. B.; Chen, B. Thermal conductivity of polymer-based composites: Fundamentals and applications. Prog. Polym. Sci. 2016, 59, 41−85 doi: 10.1016/j.progpolymsci.2016.03.001
1. [1]
  Chaozheng He , Pei Shi , Donglin Pang , Zhanying Zhang , Long Lin , Yingchun Ding . First-principles study of the relationship between the formation of single atom catalysts and lattice thermal conductivity. Chinese Chemical Letters, 2024, 35(6): 109116-. doi: 10.1016/j.cclet.2023.109116
2. [2]
  Jiahao Lu , Xin Ming , Yingjun Liu , Yuanyuan Hao , Peijuan Zhang , Songhan Shi , Yi Mao , Yue Yu , Shengying Cai , Zhen Xu , Chao Gao . 基于稳态电热法的石墨烯膜导热系数的精确可靠测量. Acta Physico-Chimica Sinica, 2025, 41(5): 100045-. doi: 10.1016/j.actphy.2025.100045
3. [3]
  Hang Meng , Bicheng Zhu , Ruolun Sun , Zixuan Liu , Shaowen Cao , Kan Zhang , Jiaguo Yu , Jingsan Xu . Dynamic photoluminescence switching of carbon nitride thin films for anticounterfeiting and encryption. Chinese Journal of Structural Chemistry, 2024, 43(10): 100410-100410. doi: 10.1016/j.cjsc.2024.100410
4. [4]
  Ruizhi Yang , Xia Li , Weiping Guo , Zixuan Chen , Hongwei Ming , Zhong-Zhen Luo , Zhigang Zou . New thermoelectric semiconductors Pb5Sb12+xBi6-xSe32 with ultralow thermal conductivity. Chinese Journal of Structural Chemistry, 2024, 43(3): 100268-100268. doi: 10.1016/j.cjsc.2024.100268
5. [5]
  Qianqian Song , Yunting Zhang , Jianli Liang , Si Liu , Jian Zhu , Xingbin Yan . Boron nitride nanofibers enhanced composite PEO-based solid-state polymer electrolytes for lithium metal batteries. Chinese Chemical Letters, 2024, 35(6): 108797-. doi: 10.1016/j.cclet.2023.108797
6. [6]
  Ziyi Liu , Feifei Guo , Tingting Cao , Youxuan Sun , Xutang Tao , Zeliang Gao . High thermal conductivity in Ga2TeO6 crystals: Synergistic effects of rigid polyhedral frameworks and stereochemically inert cations. Chinese Journal of Structural Chemistry, 2025, 44(4): 100544-100544. doi: 10.1016/j.cjsc.2025.100544
7. [7]
  Hong Chen , Mao-Yin Ran , Long-Hua Li , Xin-Tao Wu , Hua Lin . [Cs14Cl][Tm71Se110]: An unusual salt-inclusion chalcogenide containing different valent Tm centers and ultralow thermal conductivity. Chinese Journal of Structural Chemistry, 2024, 43(10): 100397-100397. doi: 10.1016/j.cjsc.2024.100397
8. [8]
  Wenhao Yan , Shuaiya Xue , Xuerui Zhao , Wei Zhang , Jian Li . Hexagonal boron nitride based slippery liquid infused porous surface with anti-corrosion, anti-contaminant and anti-icing properties for protecting magnesium alloy. Chinese Chemical Letters, 2024, 35(4): 109224-. doi: 10.1016/j.cclet.2023.109224
9. [9]
  Huimin Gao , Zhuochen Yu , Xuze Zhang , Xiangkun Yu , Jiyuan Xing , Youliang Zhu , Hu-Jun Qian , Zhong-Yuan Lu . A mini review of the recent progress in coarse-grained simulation of polymer systems. Chinese Journal of Structural Chemistry, 2024, 43(5): 100266-100266. doi: 10.1016/j.cjsc.2024.100266
10. [10]
  Rui Liu , Jinbo Pang , Weijia Zhou . Monolayer water shepherding supertight MXene/graphene composite films. Chinese Journal of Structural Chemistry, 2024, 43(10): 100329-100329. doi: 10.1016/j.cjsc.2024.100329
11. [11]
  Shiyu Hou , Maolin Sun , Liming Cao , Chaoming Liang , Jiaxin Yang , Xinggui Zhou , Jinxing Ye , Ruihua Cheng . Computational fluid dynamics simulation and experimental study on mixing performance of a three-dimensional circular cyclone-type microreactor. Chinese Chemical Letters, 2024, 35(4): 108761-. doi: 10.1016/j.cclet.2023.108761
12. [12]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
13. [13]
  Jinqi Yang , Xiaoxiang Hu , Yuanyuan Zhang , Lingyu Zhao , Chunlin Yue , Yuan Cao , Yangyang Zhang , Zhenwen Zhao . Direct observation of natural products bound to protein based on UHPLC-ESI-MS combined with molecular dynamics simulation. Chinese Chemical Letters, 2025, 36(5): 110128-. doi: 10.1016/j.cclet.2024.110128
14. [14]
  Qiang Fu , Shouhong Sun , Kangzhi Lu , Ning Li , Zhanhua Dong . Boron-doped carbon dots: Doping strategies, performance effects, and applications. Chinese Chemical Letters, 2024, 35(7): 109136-. doi: 10.1016/j.cclet.2023.109136
15. [15]
  Qihang Wu , Hui Wen , Wenhai Lin , Tingting Sun , Zhigang Xie . Alkyl chain engineering of boron dipyrromethenes for efficient photodynamic antibacterial treatment. Chinese Chemical Letters, 2024, 35(12): 109692-. doi: 10.1016/j.cclet.2024.109692
16. [16]
  Qiangwei Wang , Huijiao Liu , Mengjie Wang , Haojie Zhang , Jianda Xie , Xuanwei Hu , Shiming Zhou , Weitai Wu . Observation of high ionic conductivity of polyelectrolyte microgels in salt-free solutions. Chinese Chemical Letters, 2024, 35(4): 108743-. doi: 10.1016/j.cclet.2023.108743
17. [17]
  Juan Guo , Mingyuan Fang , Qingsong Liu , Xiao Ren , Yongqiang Qiao , Mingju Chao , Erjun Liang , Qilong Gao . Zero thermal expansion in Cs₂W₃O₁₀. Chinese Chemical Letters, 2024, 35(7): 108957-. doi: 10.1016/j.cclet.2023.108957
18. [18]
  Liwen Wang , Boyang Wang , Siyu Lu , Shubo Lv , Xiaoli Qu . High quantum yield yellow emission carbon dots for the construction of blue light blocking films. Chinese Chemical Letters, 2025, 36(2): 110497-. doi: 10.1016/j.cclet.2024.110497
19. [19]
  Husitu Lin , Shuangkun Zhang , Dianfa Zhao , Yongkang Wang , Wei Liu , Fan Yang , Jianjun Liu , Dongpeng Yan , Zhanpeng Wu . Flexible polyphosphazene nanocomposite films: Enhancing stability and luminescence of CsPbBr₃ perovskite nanocrystals. Chinese Chemical Letters, 2025, 36(4): 109795-. doi: 10.1016/j.cclet.2024.109795
20. [20]
  Yue Pan , Wenping Si , Yahao Li , Haotian Tan , Ji Liang , Feng Hou . Promoting exciton dissociation by metal ion modification in polymeric carbon nitride for photocatalysis. Chinese Chemical Letters, 2024, 35(12): 109877-. doi: 10.1016/j.cclet.2024.109877

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(987)
HTML views(39)

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