Molecular dynamics simulations of key physical properties and microstructure of epoxy resin cured with different curing agents
Source abstract
Abstract
The molecular structure of curing agents significantly influences the properties of epoxy resins. In this article, the effect of the molecular structure of curing agents on the thermomechanical (TM) properties of an epoxy resin was investigated by a molecular dynamics method. First, the influence of the sizes of 3D systems on the performance of cured systems was preliminarily analyzed. From the results, four kinds of fully atomistic models were constructed and simulated. The effects of curing agents’ molecular chain lengths, polar groups, side-chain groups on the TM properties of epoxy resin systems were analyzed from various perspectives. The results showed that the longer the molecular chain and the smaller the group polarity, the inferior the TM properties of the cured system, and vice versa; further, the side-chain group significantly weakened the movement ability of the chain, which has a primary effect on cured system TM properties. Molecular structures of curing agents have little effect on thermal expansion coefficient and thermal conductivity of epoxy curing systems.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Epoxy Resin Curing Processes · Silicone and Siloxane Chemistry · Polymer Nanocomposites and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (55)
Show source-provided references
1. Jin FL, Li X, Park SJ (2015) Synthesis and application of epoxy resins: a review. J Ind Eng Chem 29:1–1110.1016/j.jiec.2015.03.026 ↗
2. Ooi SK, Cook WD, Simon GP, Such CH (2000) DSC studies of the curing mechanisms and kinetics of DGEBA using imidazole curing agents. Polymer 41:3639–364910.1016/S0032-3861(99)00600-X ↗
3. Kornmann X, Lindberg H, Berglund LA (2001) Synthesis of epoxy-clay nanocomposites Influence of the nature of the curing agent on structure. Polymer 42:4493–449910.1016/S0032-3861(00)00801-6 ↗
4. Shieh JY, Wang CS (2001) Synthesis of novel flame retardant epoxy hardeners and properties of cured products. Polymer 42:7617–762510.1016/S0032-3861(01)00257-9 ↗
5. Yarovsky I, Evans E (2002) Computer simulation of structure and properties of crosslinked polymers: application to epoxy resins. Polymer 43:963–96910.1016/S0032-3861(01)00634-6 ↗
6. Braun U, Balabanovich AI, Schartel B, Knoll U, Artner J, Ciesielski M, Doering M, Perez R, Sandler JKW, Altstaedt V, Hoffmann T, Pospiech D (2006) Influence of the oxidation state of phosphorus on the decomposition and fire behaviour of flame-retarded epoxy resin composites. Polymer 47:8495–850810.1016/j.polymer.2006.10.022 ↗
7. Yang Q, Li X, Shi L, Yang X, Sui G (2013) The thermal characteristics of epoxy resin: Design and predict by using molecular simulation method. Polymer 54:6447–645410.1016/j.polymer.2013.09.055 ↗
8. Liu J, Shen J-x, Cao D-p, Zhang L-q (2016) Computer simulation of dispersion and interface in polymer nanocomposites. Acta Polym Sin 8:1048–1061
9. Chang C-Y, Ju S-P, Chang J-W, Huang S-C, Yang H-W (2014) The thermal conductivity and mechanical properties of poly(p-phenylene sulfide)/oxided-graphene and poly(p-phenylene sulfide)/defect-graphene nano-composites by molecular dynamics simulation. Rsc Adv 4:26074–2608010.1039/c4ra02907k ↗
10. Mohammadi M, Fazli H, Karevan M, Davoodi J (2017) The glass transition temperature of PMMA: a molecular dynamics study and comparison of various determination methods. Eur Polym J 91:121–13310.1016/j.eurpolymj.2017.03.056 ↗
11. Stevens MJ (2001) Interfacial fracture between highly cross-linked polymer networks and a solid surface: effect of interfacial bond density. Macromolecules 34:2710–271810.1021/ma000553u ↗
12. Meng Z, Bessa MA, Xia W, Liu WK, Keten S (2016) Predicting the macroscopic fracture energy of epoxy resins from atomistic molecular simulations. Macromolecules 49:9474–948310.1021/acs.macromol.6b01508 ↗
13. Chowdhury SC, Elder RM, Sirk TW, Gillespie JW Jr. (2020) Epoxy resin thermo-mechanics and failure modes: effects of cure and cross-linker length. Compos Part B Eng 186:107814. https://doi.org/10.1016/j.compositesb.2020.10781410.1016/j.compositesb.2020.107814 ↗
14. Khotbehsara MM, Manalo A, Aravinthan T, Ferdous W, Nguyen KTQ, Hota G (2020) Ageing of particulate-filled epoxy resin under hygrothermal conditions. Constr Build Mater 249:118846. https://doi.org/10.1016/j.conbuildmat.202010.1016/j.conbuildmat.2020 ↗
15. Yaphary YL, Yu Z, Lam RHW, Hui D, Lau D (2017) Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment. Compos Part B Eng 131:165–17210.1016/j.compositesb.2017.07.038 ↗
16. Yang X, Wan Y, Wang X, Fu Y, Huang Z, Xie Q (2019) Molecular dynamics studies of the mechanical behaviors and thermal conductivity of the DGEBA/MTHPA/CNB composites. Compos Part B Eng 164:659–66610.1016/j.compositesb.2019.01.069 ↗
17. Li Y, Wang Q, Wang S (2019) A review on enhancement of mechanical and tribological properties of polymer composites reinforced by carbon nanotubes and graphene sheet: molecular dynamics simulations. Compos Part B Eng 160:348–36110.1016/j.compositesb.2018.12.026 ↗
18. Soni NJ, Lin PH, Khare R (2012) Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: a molecular simulation study. Polymer 53:1015–101910.1016/j.polymer.2011.12.051 ↗
19. Sirk TW, Karim M, Khare KS, Lenhart JL, Andzelm JW, Khare R (2015) Bi-modal polymer networks: Composition-dependent trends in thermal, volumetric and structural properties from molecular dynamics simulation. Polymer 58:199–20810.1016/j.polymer.2014.12.057 ↗
20. Li C, Coons E, Strachan A (2014) Material property prediction of thermoset polymers by molecular dynamics simulations. Acta Mech 225:1187–119610.1007/s00707-013-1064-2 ↗
21. Masoumi S, Arab B, Valipour H (2015) A study of thermo-mechanical properties of the cross-linked epoxy: an atomistic simulation. Polymer 70:351–36010.1016/j.polymer.2015.06.038 ↗
22. Fu K, Xie Q, Lu F, Duan Q, Wang X, Zhu Q, Huang Z (2019) Molecular dynamics simulation and experimental studies on the thermomechanical properties of epoxy resin with different anhydride curing agents. Polymers 11:975–98910.3390/polym11060975 ↗
23. Bandyopadhyay A, Valavala PK, Clancy TC, Wise KE, Odegard GM (2011) Molecular modeling of crosslinked epoxy polymers: the effect of crosslink density on thermomechanical properties. Polymer 52:2445–245210.1016/j.polymer.2011.03.052 ↗
24. Faragi S, Hamedani A, Alahyarizadeh G, Minuchehr A, Aghaie M, Arab B (2019) Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study. J Mol Model 25:1–1210.1007/s00894-019-4085-5 ↗
25. Zhu M, Li J, Chen J, Song H, Zhang H (2019) Improving thermal conductivity of epoxy resin by filling boron nitride nanomaterials: a molecular dynamics investigation. Comput Mater Sci 164:108–11510.1016/j.commatsci.2019.04.012 ↗
26. Moller JC, Berry RJ, Foster HA (2020) On the nature of epoxy resin post-curing. Polymers 12:466–48510.3390/polym12020466 ↗
27. Yang S, Qu J (2012) Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations. Polymer 53:4806–481710.1016/j.polymer.2012.08.045 ↗
28. Wang X, Xie W, Ren J, Zhu J, Li L-Y, Xing F (2021) Interfacial binding energy between calcium-silicate-hydrates and epoxy resin: a molecular dynamics study. Polymers 13(11):1683. https://doi.org/10.3390/polym1311168310.3390/polym13111683 ↗
29. Sun H (1993) Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments. Macromolecules 26:5924–593610.1021/ma00074a014 ↗
30. Sun H (1998) COMPASS: an ab initio force-field optimized for condensed-phase applicationsoverview with details on alkane and benzene compounds. J Phys Chem B 102:7338–736410.1021/jp980939v ↗
31. McQuaid MJ, Sun H, Rigby D (2004) Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. J Comput Chem 25:61–7110.1002/jcc.10316 ↗
32. Patrone PN, Tucker S, Dienstfrey A (2017) Estimating yield-strain via deformation-recovery simulations. Polymer 116:295–30310.1016/j.polymer.2017.03.046 ↗
33. Li Y, Wang S, Wang Q, Xing M (2018) Enhancement of fracture properties of polymer composites reinforced by carbon nanotubes: a molecular dynamics study. Carbon 129:504–50910.1016/j.carbon.2017.12.029 ↗
34. Reardon S, Carroll AL, Dumont JH, Park CH, Lee K-S, Labouriau A (2019) Extending the working life of toluene diisocyanate-based polyurethanes. J Appl Polym Sci 136:47865–4787010.1002/app.47865 ↗
35. Wang H, Yang L, Guo H, Zhao Y, Zhao J (2019) Mechanical and thermodynamic properties of unidirectional flax fiber reinforced CNT modified epoxy composites. Fiber Polym 20:1266–127610.1007/s12221-019-8836-9 ↗
36. Chawla R, Sharma S (2017) Molecular dynamics simulation of carbon nanotube pull-out from polyethylene matrix. Compos Sci Technol 144:169–17710.1016/j.compscitech.2017.03.029 ↗
37. Yadav A, Kumar A, Singh PK, Sharma K (2018) Glass transition temperature of functionalized graphene epoxy composites using molecular dynamics simulation. Integr Ferroelectr 186:106–11410.1080/10584587.2017.1370331 ↗
38. Singh PK, Sharma K, Kumar A, Shukla M (2016) Effects of functionalization on the mechanical properties of multiwalled carbon nanotubes: a molecular dynamics approach. J Compos Mater 51:671–68010.1177/0021998316649781 ↗
39. Sun Y, Chen L, Cui L, Zhang Y, Du X (2018) Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields. Comput Mater Sci 143:240–24710.1016/j.commatsci.2017.11.007 ↗
40. Wang T, Li D, Zhang G (2021) Molecular dynamics simulations of interface properties and key physical properties of nanodielectrics manufactured with epoxy resin doped with metal nanoparticles. IEEE Access 9:34231–3423910.1109/ACCESS.2021.3061824 ↗
41. Wang T, Zhang G, Li D, Hou Y (2020) Molecular dynamics simulations of key physical properties of nanodielectrics manufactured with epoxy resin doped with C-60, C-70, and C-60 derivatives. J Appl Phys https://doi.org/10.1063/5.000760710.1063/5.0007607 ↗
42. Budd P, McKeown N, Fritsch D (2005) Free volume and intrinsic microporosity in polymers. J Mater Chem 15:1977–198610.1039/b417402j ↗
43. Wang Z, Lv Q, Chen S, Faller R, Li C, Sun S, Hu S (2018) Molecular dynamics simulations on heterogeneity and percolation of epoxy nanofilm during glass transition process. Mater Chem Phys 213:239–24810.1016/j.matchemphys.2018.04.040 ↗
44. Varshney V, Patnaik S, Roy A, Farmer B (2008) A molecular dynamics study of epoxy-based networks: cross-linking procedure and prediction of molecular and material properties. Macromolecules 41:6837–684210.1021/ma801153e ↗
45. Nouri N, Ziaei-Rad S (2011) A molecular dynamics investigation on mechanical properties of cross-linked polymer networks. Macromolecules 44:5481–548910.1021/ma2005519 ↗
46. Shenogina NB, Tsige M, Patnaik SS (2012) Molecular modeling approach to prediction of thermo-mechanical behavior of thermoset polymer networks. Macromolecules 45:5307–531510.1021/ma3007587 ↗
47. Lan Y, Li D, Zhai J, Yang R (2015) Molecular dynamics simulation on the binder of ethylene oxide-tetrahydrofuran copolyether cross-linked with N100. Ind Eng Chem Res 54:3563–356910.1021/acs.iecr.5b00187 ↗
48. Williams ML, Landel RF, Ferry JD (1955) The temperature dependence of relaxation mechanisms in amorphous polymers and other glass-forming liquids. J Am Chem Soc 77:3701–370710.1021/ja01619a008 ↗
49. You G-Y, He H-W, Feng B, Tang Y-Y, Cheng Z-Q, Fan F-F (2020) Synthesis and application of a novel phosphoryl thiourea-containing flame retardant for epoxy resin. Chem Pap 74:2403–241410.1007/s11696-020-01086-5 ↗
50. Ren R, Xiong X, Ma X, Liu S, Wang J, Chen P, Zeng Y (2016) Isothermal curing kinetics and mechanism of DGEBA epoxy resin with phthalide-containing aromatic diamine. Thermochim Acta 623:15–2110.1016/j.tca.2015.11.011 ↗
51. Burkanudeen A, Ramesh P (2012) Novel latent epoxy curing agent for secondary insulation in electrical rotors and stators. IEEE Trans Dielectr Electr Insul 19:1791–179810.1109/TDEI.2012.6311529 ↗
52. Yang Q, Yang XP, Li XD, Shi L, Sui G (2013) The curing and thermal transition behavior of epoxy resin: a molecular simulation and experimental study. RSC Adv 3:7452–745910.1039/c3ra40699g ↗
53. Pugh SF (1954) XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond Edinb Dublin Philos Mag J Sci 45:823–84310.1080/14786440808520496 ↗
54. Li K, Li Y, Lian Q, Cheng J, Zhang J (2016) Influence of cross-linking density on the structure and properties of the interphase within supported ultrathin epoxy films. J Mater Sci 51:9019–9030. https://doi.org/10.1007/s10853-016-0155-610.1007/s10853-016-0155-6 ↗
55. Zhang W, Li H, Gao L, Zhang Q, Zhong W, Sui G, Yang X (2018) Molecular simulation and experimental analysis on thermal and mechanical properties of carbon nanotube/epoxy resin composites with different curing agents at high-low temperature. Polym Compos 39:E945–E95410.1002/pc.24352 ↗