Citation: Xue-Pei Miao, Dao-Jian Cheng, Ya-Dong Dai, Yan Meng, Xiao-Yu Li. Origin of Modulus Improvement for Epoxide-terminated Hyperbranched Poly(ether sulphone)/DGEBA/TETA Systems[J]. Chinese Journal of Polymer Science, ;2018, 36(8): 991-998. doi: 10.1007/s10118-018-2114-y shu

Origin of Modulus Improvement for Epoxide-terminated Hyperbranched Poly(ether sulphone)/DGEBA/TETA Systems

Xue-Pei Miao ^1,, ,
Dao-Jian Cheng ^2,, ,
Ya-Dong Dai ³ ,
Yan Meng ^1,2 ,
Xiao-Yu Li ^1,2,,

a.
Key Laboratory of Carbon Fiber and Functional Polymers, Ministry of Education, College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China
b.
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China
c.
NeoTrident Technology Ltd (Beijing), Beijing 100190, China

Corresponding author: Xue-Pei Miao, miaoxp@mail.buct.edu.cn Dao-Jian Cheng, chengdj@mail.buct.edu.cn Xiao-Yu Li, lixy@mail.buct.edu.cn
Received Date: 17 November 2017
Accepted Date: 26 January 2018
Available Online: 13 April 2018

It has been experimentally shown that epoxide-terminated hyperbranched polyether sulphone (EHBPES) can significantly improve the mechanical properties of traditional diglycidyl ether of bisphenol A/triethylenetetramine (DGEBA/TETA) systems, but the origin of the improvement is still unclear. In this work, we used molecular dynamics (MD) simulations to gain a thorough understanding of the origin of modulus improvement for EHBPES/DGEBA/TETA systems. It is found that the modulus of EHBPES/DGEBA/TETA systems increases with the increase of EHBPES loading. In addition, the crosslinking density, cohesive energy density (CED), and free volume can be used to understand the modulus for EHBPES/DGEBA/TETA systems. It is shown that the highest modulus is achieved at 7 wt% EHBPES loading due to the highest crosslinking density and CED. When EHBPES loading is below 7 wt%, the higher CED and crosslinking density are responsible for the higher modulus. At higher loadings (> 7 wt%), the decreased modulus is closely related to the decreased crosslinking density and increased fractional free volume. It is expected that our results could be of great implications for designing high-performance epoxy materials.
- Modulus,
- Molecular simulation,
- Epoxy resin
1. [1]
  Zhang, D.; Chen, Y.; Jia, D. Toughness and reinforcement of diglycidyl ether of bisphenol-A by hyperbranched poly(trimellitic anhydride-butanediol glycol) ester epoxy resin. Polym. Compos. 2010, 30(7), 918−925
2. [2]
  Zhang, D.; Jia, D. Toughness and strength improvement of diglycidyl ether of bisphenol-A by low viscosity liquid hyperbranched epoxy resin. J. Appl. Polym. Sci. 2010, 101(4), 2504−2511
3. [3]
  Chen, S.; Zhang, D.; Jiang, S.; Jia, D. Preparation of hyperbranched epoxy resin containing nitrogen heterocycle and its toughened and reinforced composites. J. Appl. Polym. Sci. 2012, 123(6), 3261−3269 doi: 10.1002/app.v123.6
4. [4]
  Zhang, D.; Wu, H.; Li, T.; Zhang, A.; Peng, Y.; Jing, F. Preparation of high-performance flame-retardant hybrid material by hyperbranched polyphosphate ester. Polym. Compos. 2011, 32(1), 36−43 doi: 10.1002/pc.v32.1
5. [5]
  Jin, F. L.; Park, S. J. Thermal properties and toughness performance of hyperbranched‐polyimide‐modified epoxy resins. J. Polym. Sci., Part B: Polym. Phys. 2006, 44(23), 3348−3356 doi: 10.1002/(ISSN)1099-0488
6. [6]
  Gan, W.; Zhan, G.; Wang, M.; Yu, Y.; Xu, Y.; Li, S. Rheological behaviors and structural transitions in a polyethersulfone-modified epoxy system during phase separation. Colloid. Polym. Sci. 2007, 285(15), 1727−1731 doi: 10.1007/s00396-007-1758-x
7. [7]
  Pillai, J. P.; Pionteck, J.; Häβbler, R.; Sinturel, C.; Mathew, V. S.; Thomas, S. Effect of cure conditions on the generated morphology and viscoelastic properties of a poly(acrylonitrile-butadiene-styrene) modified epoxy-amine system. Ind. Eng. Chem. Res. 2012, 51(6), 2586−2595 doi: 10.1021/ie2011017
8. [8]
  Nguyen, F. N.; Berg, J. C. Novel core-shell (dendrimer) epoxy tougheners: Processing and hot-wet performance. Composites. Part A 2008, 39(6), 1007−1011 doi: 10.1016/j.compositesa.2008.03.005
9. [9]
  Gao, C.; Yan, D. Hyperbranched polymers: from synthesis to applications. Prog. Polym. Sci. 2004, 29(3), 183−275 doi: 10.1016/j.progpolymsci.2003.12.002
10. [10]
  Lv, J.; Meng, Y.; He, L.; Qiu, T.; Li, X.; Wang, H. Novel epoxidized hyperbranched poly(phenylene oxide): synthesis and application as a modifier for diglycidyl ether of bisphenol A. J. Appl. Polym. Sci. 2013, 128(1), 907−914 doi: 10.1002/app.38270
11. [11]
  Luo, L.; Meng, Y.; Qiu, T.; Li, Z.; Yang, J.; Cao, X.; Li, X. Dielectric and mechanical properties of diglycidyl ether of bisphenol a modified by a new fluoro-terminated hyperbranched poly(phenylene oxide). Polym. Compos. 2013, 34(7), 1051−1060 doi: 10.1002/pc.v34.7
12. [12]
  Miao, X.; Meng, Y.; Li, X. Epoxide-terminated hyperbranched polyether sulphone as triple enhancement modifier for DGEBA J. Appl. Polym. Sci. 2015, 132(17), 41910−41920
13. [13]
  Miao, X.; Meng, Y.; Li, X. A novel all-purpose epoxy-terminated hyperbranched polyether sulphone toughener for an epoxy/amine system. Polymer 2015, 60, 88−95 doi: 10.1016/j.polymer.2015.01.034
14. [14]
  Liu, T.; Nie, Y.; Zhang, L.; Chen, R.; Meng, Y.; Li, X. Dependence of epoxy toughness on the backbone structure of hyperbranched polyether modifiers. RSC Adv. 2015, 5(5), 3408−3416 doi: 10.1039/C4RA10974K
15. [15]
  Komarov, P. V.; Chiu, Y, T, C.; Chen. S. M; Khalatur, P. G.; Reineker, P. Highly cross-linked epoxy resins: an atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure. Macromolecules 2007, 40(22), 8104−8113 doi: 10.1021/ma070702+
16. [16]
  Tam, L.; Lau, D. A molecular dynamics investigation on the cross-linking and physical properties of epoxy-based materials. RSC Adv. 2014, 4(62), 33074−33081 doi: 10.1039/C4RA04298K
17. [17]
  Soni, N. J. Lin, P. H.; Khare, R. Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study. Polymer 2012, 53(4), 1015−1019 doi: 10.1016/j.polymer.2011.12.051
18. [18]
  Li, C.; Strachan, A. Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polymer 2011, 52(13), 2920−2928 doi: 10.1016/j.polymer.2011.04.041
19. [19]
  Tsige, M.; Stevens, M. J. Effect of cross-linker functionality on the adhesion of highly cross-linked polymer networks: a molecular dynamics study of epoxies. Macromolecules 2004, 37(3), 630−637
20. [20]
  Yang, S.; Qu, J. Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations. Polymer 2012, 53(21), 4806−4817 doi: 10.1016/j.polymer.2012.08.045
21. [21]
  Shudo, Y.; Izumi, A.; Hagita, K.; Nakao, T.; Shibayama, M. Structure-mechanical property relationships in crosslinked phenolic resin investigated by molecular dynamics simulation. Polymer 2017, 116, 506−514 doi: 10.1016/j.polymer.2017.02.037
22. [22]
  Tam, L. H.; Lau, D. Moisture effect on the mechanical and interfacial properties of epoxy-bonded material system: An atomistic and experimental investigation. Polymer 2015, 57, 132−142 doi: 10.1016/j.polymer.2014.12.026
23. [23]
  Vo, V. S.; Nguyen, V. H.; Mahouche-Chergui, S.; Carbonnier, B.; Tommaso, D. D.; Naili, S. From atomistic structure to thermodynamics and mechanical properties of epoxy/clay nanocomposites: Investigation by molecular dynamics simulations. Comp. Mater. Sci. 2017, 139, 191−201 doi: 10.1016/j.commatsci.2017.07.024
24. [24]
  Zhang, Q. G.; Liu, Q. L.; Huang, S. P.; Hu, W. W.; Zhu, A. M. Microstructure-related performances of poly(vinyl alcohol)-silica hybrid membranes: a molecular dynamics simulation study. J. Mater. Chem. 2012, 22(21), 10860−10866 doi: 10.1039/c2jm30653k
25. [25]
  Yu, B.; Fu, S.; Wu, Z.; Bai, H.; Ning, N.; Fu, Q. Molecular dynamics simulations of orientation induced interfacial enhancement between single walled carbon nanotube and aromatic polymers chains. Composites Part A 2015, 73, 155−165 doi: 10.1016/j.compositesa.2015.02.027
26. [26]
  Li, K.; Huo, N.; Liu, X.; Cheng, J.; Zhang, J. Effects of the furan ring in epoxy resin on the thermomechanical properties of highly cross-linked epoxy networks: a molecular simulation study. RSC Adv. 2015, 6(1), 769−777
27. [27]
  Shokuhfar, A.; Arab, B. The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation. J. Mol. Model. 2013, 19(9), 3719−3731 doi: 10.1007/s00894-013-1906-9
28. [28]
  Jeyranpour, F.; Alahyarizadeh, G.; Arab, B. Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation. J. Mol. Graph. Model. 2015, 62, 157−164 doi: 10.1016/j.jmgm.2015.09.012
29. [29]
  Wu, C.; Xu, W. J. Atomistic molecular modelling of crosslinked epoxy resin. Polymer 2006, 47(16), 6004−6009 doi: 10.1016/j.polymer.2006.06.025
30. [30]
  Arab, B.; Shokouhfar, A. Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature. J. Mol. Model. 2013, 19(11), 5053−5062 doi: 10.1007/s00894-013-1996-4
31. [31]
  Zhang, W.; Yang, Q.; Zhong, W.; Sui, G.; Yang, X. Mechanism of modulus improvement for epoxy resin matrices: A molecular dynamics simulation. React. Funct. Polym. 2017, 111, 60−67 doi: 10.1016/j.reactfunctpolym.2016.12.014
32. [32]
  Gao, L.; Zhang, Q.; Li, H.; Yu, S.; Zhong, W.; Sui, G.; Yang, X. Effect of epoxy monomer structure on the curing process and thermo-mechanical characteristics of tri-functional epoxy/amine systems: a methodology combining atomistic molecular simulation with experimental analyses. Polym. Chem. 2017, 8, 2016−2027 doi: 10.1039/C7PY00063D
33. [33]
  Shenogina, N. B.; Tsige, M.; Patnaik, S. S.; Mukhopadhyay, S. M. Molecular modeling approach to prediction of thermo-mechanical behavior of thermoset polymer networks. Macromolecules 2012, 45(12), 5307−5315 doi: 10.1021/ma3007587
34. [34]
  Yang, Q.; Yang, X.; Li, X.; Shi, L.; Sui, G. The curing and thermal transition behavior of epoxy resin: a molecular simulation and experimental study. RSC Adv. 2013, 3(20), 7452−7459 doi: 10.1039/c3ra40699g
35. [35]
  Wang Z.; Lv, Q.; Chen, S.; Li, C.; Sun, S.; Hu, S. Effect of interfacial bonding on interphase properties in SiO₂/epoxy nanocomposite: a molecular dynamics simulation study. ACS Appl. Mater. Interfaces. 2016, 8(11), 7499−7508 doi: 10.1021/acsami.5b11810
36. [36]
  Bhadra, S.; Khastgir, D. Glass-rubber transition temperature of polyaniline: experimental and molecular dynamic simulation. Synth. Met. 2009, 159(12), 1141−1146 doi: 10.1016/j.synthmet.2009.01.052
37. [37]
  Yilmaz, C.; Akalin, C.; Kocaman, E. S.; Suleman, A.; Yildiz, M. Monitoring Poisson’s ratio of glass fiber reinforced composites as damage index using biaxial fiber Bragg grating sensors. Polym. Test. 2016, 53, 98−107 doi: 10.1016/j.polymertesting.2016.05.009
38. [38]
  Van Paepegem, W.; De Baere, I.; Lamkanfi, E.; Degrieck, J. Poisson’s ratio as a sensitive indicator of (fatigue) damage in fibre‐reinforced plastics. Fatigue & Fract. Eng. Mater. Struct. 2007, 30(4), 269−276
39. [39]
  Luo, Z.; Jiang, J. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends. Polymer 2010, 51(1), 291−299 doi: 10.1016/j.polymer.2009.11.024
40. [40]
  Fu, Y.; Liao, L.; Lan, Y.; Yang, L.; Mei, L.; Liu, Y.; Hu, S. Molecular dynamics and mesoscopic dynamics simulations for prediction of miscibility in polypropylene/polyamide-11 blends. J. Mol. Struct. 2012, 1012, 113−118 doi: 10.1016/j.molstruc.2011.12.026
41. [41]
  Kim, Y. H.; Webster, O. W. Water soluble hyperbranched polyphenylene: "a unimolecular micelle?" J. Am. Chem. Soc. 1990, 112(11), 4592−4593 doi: 10.1021/ja00167a094
1. [1]
  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
2. [2]
  Zhaoru Chen , Xiaoxu Liu , Haonan Chen , Jialong Li , Xiaofeng Wang , Jianfeng Zhu . Application of epoxy resin in cultural relics protection. Chinese Chemical Letters, 2024, 35(4): 109194-. doi: 10.1016/j.cclet.2023.109194
3. [3]
  Feng Zheng , Ruxun Yuan , Xiaogang Wang . “Research-Oriented” Comprehensive Experimental Design in Polymer Chemistry: the Case of Polyimide Aerogels. University Chemistry, 2024, 39(10): 210-218. doi: 10.12461/PKU.DXHX202404027
4. [4]
  Fang-Yuan Chen , Wen-Chao Geng , Kang Cai , Dong-Sheng Guo . Molecular recognition of cyclophanes in water. Chinese Chemical Letters, 2024, 35(5): 109161-. doi: 10.1016/j.cclet.2023.109161
5. [5]
  Junchen Peng , Xue Yin , Dandan Dong , Zhongyuan Guo , Qinqin Wang , Minmin Liu , Fei He , Bin Dai , Chaofeng Huang . Promotion effect of epoxy group neighboring single-atom Cu site on acetylene hydrochlorination. Chinese Chemical Letters, 2024, 35(6): 109508-. doi: 10.1016/j.cclet.2024.109508
6. [6]
  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
7. [7]
  Caihong Mao , Yanfeng He , Xiaohan Wang , Yan Cai , Xiaobo Hu . Synthesis and molecular recognition characteristics of a tetrapodal benzene cage. Chinese Chemical Letters, 2024, 35(8): 109362-. doi: 10.1016/j.cclet.2023.109362
8. [8]
  Cheng-Da Zhao , Huan Yao , Shi-Yao Li , Fangfang Du , Li-Li Wang , Liu-Pan Yang . Amide naphthotubes: Biomimetic macrocycles for selective molecular recognition. Chinese Chemical Letters, 2024, 35(4): 108879-. doi: 10.1016/j.cclet.2023.108879
9. [9]
  Zhimin Sun , Xin-Hui Guo , Yue Zhao , Qing-Yu Meng , Li-Juan Xing , He-Lue Sun . Dynamically switchable porphyrin-based molecular tweezer for on−off fullerene recognition. Chinese Chemical Letters, 2024, 35(6): 109162-. doi: 10.1016/j.cclet.2023.109162
10. [10]
  Li Lin , Song-Lin Tian , Zhen-Yu Hu , Yu Zhang , Li-Min Chang , Jia-Jun Wang , Wan-Qiang Liu , Qing-Shuang Wang , Fang Wang . Molecular crowding electrolytes for stabilizing Zn metal anode in rechargeable aqueous batteries. Chinese Chemical Letters, 2024, 35(7): 109802-. doi: 10.1016/j.cclet.2024.109802
11. [11]
  Minghao Hu , Tianci Xie , Yuqiang Hu , Longjie Li , Ting Wang , Tongbo Wu . Allosteric DNAzyme-based encoder for molecular information transfer. Chinese Chemical Letters, 2024, 35(7): 109232-. doi: 10.1016/j.cclet.2023.109232
12. [12]
  Chuan-Zhi Ni , Ruo-Ming Li , Fang-Qi Zhang , Qu-Ao-Wei Li , Yuan-Yuan Zhu , Jie Zeng , Shuang-Xi Gu . A chiral fluorescent probe for molecular recognition of basic amino acids in solutions and cells. Chinese Chemical Letters, 2024, 35(10): 109862-. doi: 10.1016/j.cclet.2024.109862
13. [13]
  Qihan Lin , Jiabin Xing , Yue-Yang Liu , Gang Wu , Shi-Jia Liu , Hui Wang , Wei Zhou , Zhan-Ting Li , Dan-Wei Zhang . taBOX: A water-soluble tetraanionic rectangular molecular container for conjugated molecules and taste masking for berberine and palmatine. Chinese Chemical Letters, 2024, 35(5): 109119-. doi: 10.1016/j.cclet.2023.109119
14. [14]
  Zhikang Wu , Guoyong Dai , Qi Li , Zheyu Wei , Shi Ru , Jianda Li , Hongli Jia , Dejin Zang , Mirjana Čolović , Yongge Wei . POV-based molecular catalysts for highly efficient esterification of alcohols with aldehydes as acylating agents. Chinese Chemical Letters, 2024, 35(8): 109061-. doi: 10.1016/j.cclet.2023.109061
15. [15]
  Jinyan Zhang , Fen Liu , Qian Jin , Xueyi Li , Qiong Zhan , Mu Chen , Sisi Wang , Zhenlong Wu , Wencai Ye , Lei Wang . Discovery of unusual phloroglucinol–triterpenoid adducts from Leptospermum scoparium and Xanthostemon chrysanthus by building blocks-based molecular networking. Chinese Chemical Letters, 2024, 35(6): 108881-. doi: 10.1016/j.cclet.2023.108881
16. [16]
  Zixi Zou , Jingyuan Wang , Yian Sun , Qian Wang , Da-Hui Qu . Controlling molecular assembly on time scale: Time-dependent multicolor fluorescence for information encryption. Chinese Chemical Letters, 2024, 35(7): 108972-. doi: 10.1016/j.cclet.2023.108972
17. [17]
  Ruonan Guo , Heng Zhang , Changsheng Guo , Ningqing Lv , Beidou Xi , Jian Xu . Degradation of neonicotinoids with different molecular structures in heterogeneous peroxymonosulfate activation system through different oxidation pathways. Chinese Chemical Letters, 2024, 35(9): 109413-. doi: 10.1016/j.cclet.2023.109413
18. [18]
  Wei-Yu Zhou , Zi-Han Xi , Ning-Ning Du , Li Ye , Ming-Hao Jiang , Jin-Le Hao , Bin Lin , Guo-Dong Yao , Xiao-Xiao Huang , Shao-Jiang Song . Rapid discovery of two unprecedented meroterpenoids from Daphne altaica Pall. using molecular networking integrated with MolNetEnhancer and Network Annotation Propagation. Chinese Chemical Letters, 2024, 35(8): 109030-. doi: 10.1016/j.cclet.2023.109030
19. [19]
  Hualei Xu , Manman Han , Haiqiang Liu , Liang Qin , Lulu Chen , Hao Hu , Ran Wu , Chenyu Yang , Hua Guo , Jinrong Li , Jinxiang Fu , Qichen Hao , Yijun Zhou , Jinchao Feng , Xiaodong Wang . 4-Nitrocatechol as a novel matrix for low-molecular-weight compounds in situ detection and imaging in biological tissues by MALDI-MSI. Chinese Chemical Letters, 2024, 35(6): 109095-. doi: 10.1016/j.cclet.2023.109095
20. [20]
  Keke Han , Wenjun Rao , Xiuli You , Haina Zhang , Xing Ye , Zhenhong Wei , Hu Cai . Two new high-temperature molecular ferroelectrics [1,5-3.2.2-Hdabcni]X (X = ClO₄⁻, ReO₄⁻). Chinese Chemical Letters, 2024, 35(6): 108809-. doi: 10.1016/j.cclet.2023.108809

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(610)
HTML views(6)

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