Please wait a minute...
Chin. Phys. B, 2022, Vol. 31(6): 064209    DOI: 10.1088/1674-1056/ac3cab

Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects

Yongqin Zhang(张永钦)1, Hua Yang(杨华)2,†, Yaguang Sun(孙亚光)1, Xiangrui Zheng(郑香蕊)1, and Yafang Guo(郭雅芳)1,‡
1 Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044, China;
2 School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China
Abstract  Molecular dynamics (MD) simulations are conducted to study the thermo-mechanical properties of a family of thermosetting epoxy-amines. The crosslinked epoxy resin EPON862 with a series of cross-linkers is built and simulated under the polymer consistent force field (PCFF). Three types of curing agents (rigidity1,3-phenylenediamine (1,3-P), 4,4-diaminodiphenylmethane (DDM), and phenol-formaldehyde-ethylenediamine (PFE)) with different numbers of active sites are selected in the simulations. We focus on the effects of the cross-linkers on thermo-mechanical properties such as density, glass transition temperature (Tg), elastic constants, and strength. Our simulations show a significant increase in the Tg, Young's modulus and yield stress with the increase in the degree of conversion. The simulation results reveal that the mechanical properties of thermosetting polymers are strongly dependent on the molecular structures of the cross-linker and network topological properties, such as end-to-end distance, crosslinking density and degree of conversion.
Keywords:  polymer      molecular dynamic simulation      mechanical properties      thermodynamics  
Received:  08 September 2021      Revised:  24 November 2021      Accepted manuscript online:  24 November 2021
PACS:  42.70.Jk (Polymers and organics)  
  47.11.Mn (Molecular dynamics methods)  
  62.20.-x (Mechanical properties of solids)  
  05.70.-a (Thermodynamics)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11772043).
Corresponding Authors:  Hua Yang, Yafang Guo     E-mail:;

Cite this article: 

Yongqin Zhang(张永钦), Hua Yang(杨华), Yaguang Sun(孙亚光),Xiangrui Zheng(郑香蕊), and Yafang Guo(郭雅芳) Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects 2022 Chin. Phys. B 31 064209

[1] Simon S, Prasatya P and Mckenna G 2000 APS Meet. Abstr., March 20-24, 2000, Minneapolis, p. 14
[2] Chen S, Xu Z and Zhang D 2018 Chem. Eng. J. 343 283
[3] Okabe T, Takehara T, Inose K, Hirano N, Nishikawa M and Uehara T 2013 Polymer 54 4660
[4] Yang H, Yu K, Mu X, Wei Y, Guo Y and Qi H J 2016 RSC Adv. 6 22476
[5] Yang H, Wang Z, Guo Y and Shi X 2016 Sci. China Phys. Mech. Astron. 59 634601
[6] Ferdowsian F, Ebrahimi M and Jannesari A 2010 J. Appl. Polym. Sci. 118 2092
[7] Shenogina N B, Tsige M, Patnaik S S and Mukhopadhyay S M 2012 Macromolecules 45 5307
[8] Li C and Strachan A 2011 Polymer 52 2920
[9] Li C, Jaramillo E and Strachan A 2013 Polymer 54 881
[10] Jeyranpour F, Alahyarizadeh G and Arab B 2015 J. Mol. Graph. Model. 62 157
[11] Karuth A, Alesadi A, Xia W and Rasulev B 2021 Polymer 218 123495
[12] Odagiri N, Shirasu K, Kawagoe Y, Kikugawa G, Oya Y, Kishimoto N, Ohuchi F and Okabe T 2021 J. Appl. Polym. Sci. 138 50542
[13] Li C, Coons E and Strachan A 2014 Acta Mech. 225 1187
[14] Soni N J, Lin P H and Khare R 2012 Polymer 53 1015
[15] Lee A and McKenna G B 1988 Polymer 29 1812
[16] Theriault R, Osswald T A and Stradin L 1997 Annu. Tech. Conf. -ANTEC Conf. Proc. 1 766
[17] Marks M J and Snelgrove R V 2009 ACS Appl. Mater. Interfaces 1 921
[18] Gao L, Zhang Q, Li H, Yu S, Zhong W, Sui G and Yang X 2017 Polym. Chem. 8 2016
[19] Yamamoto S, Kuwahara R, Aoki M, Shundo A and Tanaka K 2020 ACS Appl. Polym. Mater. 2 1474
[20] Nosé S 1984 J. Chem. Phys. 81 511
[21] Sun H 1995 Macromolecules 28 701
[22] Hoover W G 1985 Phys. Rev. A 31 1695
[23] Plimpton S 1995 J. Comput. Phys. 117 1
[24] Li C, Browning A R, Christensen S and Strachan A 2012 Compos. Part A Appl. Sci. Manuf. 43 1293
[25] Yang J H, Srikanth A, Jang C and Abrams C F 2017 J. Polym. Sci. Part B Polym. Phys. 55 285
[26] Kishi H, Naitou T, Matsuda S, Murakami A, Muraji Y and Nakagawa Y 2007 J. Polym. Sci. Part B Polym. Phys. 45 1425
[27] Bermejo J S and Ugarte C M 2009 Macromol. Theory Simulations 18 259
[28] Angell C A, Ngai K L, McKenna G B, McMillan P F and Martin S W 2000 J. Appl. Phys. 88 3113
[29] Stillinger F H and Debenedetti P G 2013 Annu. Rev. Condens. Matter Phys. 4 263
[30] Bandyopadhyay A, Valavala P K, Clancy T C, Wise K E and Odegard G M 2011 Polymer 52 2445
[31] Pascault J P and Williams R J J 1990 J. Polym. Sci. Part B Polym. Phys. 28 85
[32] Venditti R A and Gillham J K 1997 J. Appl. Polym. Sci. 64 3
[33] Venditti R A, Gillham J K, Chin E and Houlihan F M 1994 J. Appl. Polym. Sci. 53 455
[34] Varshney V, Patnaik S S, Roy A K and Farmer B L 2008 Macromolecules 41 6837
[35] Yang S and Qu J 2012 Polymer 53 4806
[36] Wu P D and van der Giessen E 1992 Mech. Res. Commun. 19 427
[37] Wu P D and Van Der Giessen E 1993 J. Mech. Phys. Solids 41 427
[38] Son S H 2013 Development of quantitative FT-IR methods for analyzing the cure kinetics of epoxy resins (Ph.D. Dissertation) (West Lafayette: Purdue University)
[1] Mechanical enhancement and weakening in Mo6S6 nanowire by twisting
Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅),Zhisen Zhang(张志森), and Jianyang Wu(吴建洋). Chin. Phys. B, 2023, 32(4): 046204.
[2] Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass
Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Chin. Phys. B, 2022, 31(9): 096401.
[3] Thermodynamically consistent model for diblock copolymer melts coupled with an electric field
Xiaowen Shen(沈晓文) and Qi Wang(王奇). Chin. Phys. B, 2022, 31(4): 048201.
[4] First-principles study of two new boron nitride structures: C12-BN and O16-BN
Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平). Chin. Phys. B, 2022, 31(2): 026102.
[5] Recent progress in design of conductive polymers to improve the thermoelectric performance
Zhen Xu (徐真), Hui Li (李慧), and Lidong Chen(陈立东). Chin. Phys. B, 2022, 31(2): 028203.
[6] Structure design for high performance n-type polymer thermoelectric materials
Qi Zhang(张奇), Hengda Sun(孙恒达), and Meifang Zhu(朱美芳). Chin. Phys. B, 2022, 31(2): 028506.
[7] Donor-acceptor conjugated copolymer with high thermoelectric performance: A case study of the oxidation process within chemical doping
Liangjun Chen(陈凉君), Wei Wang(王维), Shengqiang Xiao(肖生强), and Xinfeng Tang(唐新峰). Chin. Phys. B, 2022, 31(2): 028507.
[8] Understanding the battery safety improvement enabled by a quasi-solid-state battery design
Luyu Gan(甘露雨), Rusong Chen(陈汝颂), Xiqian Yu(禹习谦), and Hong Li(李泓). Chin. Phys. B, 2022, 31(11): 118202.
[9] Variational approximation methods for long-range force transmission in biopolymer gels
Haiqin Wang(王海钦), and Xinpeng Xu(徐新鹏). Chin. Phys. B, 2022, 31(10): 104602.
[10] Substrate tuned reconstructed polymerization of naphthalocyanine on Ag(110)
Qi Zheng(郑琦), Li Huang(黄立), Deliang Bao(包德亮), Rongting Wu(武荣庭), Yan Li(李彦), Xiao Lin(林晓), Shixuan Du(杜世萱), and Hong-Jun Gao(高鸿钧). Chin. Phys. B, 2022, 31(1): 018202.
[11] Spin and spin-orbit coupling effects in nickel-based superalloys: A first-principles study on Ni3Al doped with Ta/W/Re
Liping Liu(刘立平), Jin Cao(曹晋), Wei Guo(郭伟), and Chongyu Wang(王崇愚). Chin. Phys. B, 2022, 31(1): 016105.
[12] Detection of multi-spin interaction of a quenched XY chain by the average work and the relative entropy
Xiu-Xing Zhang(张修兴), Fang-Jv Li(李芳菊), Kai Wang(王凯), Jing Xue(薛晶), Guang-Wen Huo(霍广文), Ai-Ping Fang(方爱平), and Hong-Rong Li(李宏荣). Chin. Phys. B, 2021, 30(9): 090504.
[13] Atomistic simulations of the lubricative mechanism of a nano-alkane lubricating film between two layers of Cu-Zn alloy
Jing Li(李京), Peng Zhu(朱鹏), Yuan-Yuan Sheng(盛圆圆), Lin Liu(刘麟), and Yong Luo(罗勇). Chin. Phys. B, 2021, 30(8): 080205.
[14] Phase transition of asymmetric diblock copolymer induced by nanorods of different properties
Yu-Qi Guo(郭宇琦). Chin. Phys. B, 2021, 30(4): 048301.
[15] Impact of counter-rotating-wave term on quantum heat transfer and phonon statistics in nonequilibrium qubit-phonon hybrid system
Chen Wang(王晨), Lu-Qin Wang(王鲁钦), and Jie Ren(任捷). Chin. Phys. B, 2021, 30(3): 030506.
No Suggested Reading articles found!