In this article, pure epoxy resin and silica–epoxy nanocomposite models were established to investigate the effects of hyperbranched polyester on microstructure and thermomechanical properties of epoxy resin through molecular dynamics simulation. Results revealed that the composite of silica can improve the thermomechanical properties of nanocomposites, including the glass transition temperature, thermal conductivity, and elastic modulus. Moreover, the thermomechanical properties were further enhanced through chemical modification on the silica surface, where the effectiveness was the best through grafting hyperbranched polyester on the silica surface. Compared with pure epoxy resin, the glass transition temperature of silica–epoxy composite modified by silica grafted with hyperbranched polyester increased by 38 K. The thermal conductivity increased with the increase of temperature and thermal conductivity at room temperature increased to 0.4171 W/(m·K)−1 with an increase ratio of 94.3%. Young’s modulus, volume modulus, and shear modulus all fluctuated as temperature rise with a down overall trend. They increased by 44.68%, 29.52%, and 36.65%, respectively, when compared with pure epoxy resin. At the same time, the thermomechanical properties were closely related to the microstructure such as fractional free volume (FFV), mean square displacement (MSD), and binding energy. Silica surface modification by grafting hyperbranched polyester reduced the FFV value and MSD value most and strengthened the combination of silica and epoxy resin matrix the best, resulting in the best thermomechanical properties.
WuNDuWHuQ, et al.Recent development in fabrication of co nanostructures and their carbon nanocomposites for electromagnetic wave absorption. Engineered Sci2018; 13: 11–23.
2.
LyuLLiuJLiuH, et al.An overview of electrically conductive polymer nanocomposites toward electromagnetic interference shielding. Engineered Sci2018; 2: 26–42.
3.
LiYWangSWangQ, et al.Enhancement of fracture properties of polymer composites reinforced by carbon nanotubes: a molecular dynamics study. Carbon2018; 129: 504–509.
4.
HanZZouLJiX, et al.Molecular dynamics simulation of epoxy resin/carbon nanotube composites in basin insulators. High Volt Appar2018; 54: 49–55.
5.
YangQLiXShiL, et al.The thermal characteristics of epoxy resin: design and predict by using molecular simulation method. Polymer2013; 54: 6447–6454.
6.
DuBZhangMJiangH, et al.Growth characteristics of electrical tree in epoxy resin under low temperature. High Volt Eng2016; 2: 478–484.
7.
WenHZhangXWUY, et al.Dielectric properties of SrTiO3/epoxy nanocomposites with high thermal conductivity. High Volt Eng2019; 45: 1225–1233.
8.
ZhouXQiuSXingW, et al.Hierarchical polyphosphazene@molybdenum disulfide hybrid structure for enhancing the flame retardancy and mechanical property of epoxy resins. ACS Appl Mater Inter2017; 9: 29147–29156.
9.
BobbySSamadMA. Enhancement of tribological performance of epoxy bulk composites and composite coatings using micro/nano fillers: a review. Polym Adv Tech2017; 28: 633–644.
10.
AdakNCChhetriSMurmuNC, et al.Analytical and experimental investigation on magnetorheological behavior of CoFe2O4-rGO-incorporated epoxy fluid composites. Adv Compos Hybrid Mater2019; 2: 266–278.
11.
BusteroIGaztelumendiIObietaI, et al.Free-standing graphene films embedded in epoxy resin with enhanced thermal properties. Adv Compos Hybrid Mater2020; 3: 31–40.
12.
SabuMBementaEJaya Vinse RubanY, et al.A novel analysis of the dielectric properties of hybrid epoxy composites. Adv Compos Hybrid Mater2020; 3: 325–335.
13.
KulaginaASSandulenkoAVVolynkinVM, et al.Synthesis and nonlinear optical properties of vanadium-doped plasticized epoxy polymer composites. Adv Compos Hybrid Mater2021; 4: 324–331.
14.
JingXWeiJLiuY, et al.Deployment analysis of aramid fiber reinforced shape memory epoxy resin composites. Engineered Sci2020; 11: 44–53.
15.
LiJLiangHXiaoM, et al.Mechanism of deep trap sites in epoxy/graphene nanocomposite using quantum chemical calculation. IEEE Trans Dielectr Electr Insul2019; 26: 1577–1580.
16.
DuBXXiaoMZhangJW. Effect of thermal conductivity on tracking failure of epoxy/BN composite under pulse strength. IEEE Trans Dielectr Electr Insul2013; 20: 296–302.
17.
LiRWangYZhangC, et al.Non-linear conductivity epoxy/SiC composites for emerging power module packaging: fabrication, characterization and application. Materials (Basel, Switzerland)2020; 13.
18.
DuBSunHKongX, et al.Improved electric field distribution within bushing insulation by EP/GO nanocomposites with reduced temperature coefficient of conductivity. IEEE Access2020; 8: 176864–176872.
19.
YangSChoiJChoM. Elastic stiffness and filler size effect of covalently grafted nanosilica polyimide composites: molecular dynamics study. ACS Appl Mater Inter2012; 4: 4792–4799.
20.
KhareKSKhabazFKhareR. Effect of carbon nanotube functionalization on mechanical and thermal properties of cross-linked epoxy-carbon nanotube nanocomposites: role of strengthening the interfacial. ACS Appl Mater Interfaces2014; 6(9): 6098–6110
ZhangYPengJLinYet al. Preparation of hyperbranched polyester modified nano-SiO2 and its application in SBR. Acta Polymerica Sinica2016; 6: 706–714.
23.
QiZTanYWangH, et al.Effects of noncovalently functionalized multiwalled carbon nanotube with hyperbranched polyesters on mechanical properties of epoxy composites. Polym Test2017; 64: 38–47.
24.
LiLLiaoXShengX, et al.Effect of structure regulation of hyper-branched polyester modified carbon nanotubes on toughening performance of epoxy/carbon nanotube nanocomposites. Rsc Adv2019; 9: 12864–12876.
25.
YangGCuiJOhkiY, et al.Dielectric and relaxation properties of composites of epoxy resin and hyperbranched-polyester-treated nanosilica. Rsc Adv2018; 8: 30669–30677.
26.
HuangXIizukaTJiangP, et al.Role of Interface on the thermal conductivity of highly filled dielectric epoxy/AlN composites. The J Phys Chem C2012; 116: 13629–13639.
27.
YuJHuangXWuC, et al.Interfacial modification of boron nitride nanoplatelets for epoxy composites with improved thermal properties. Polymer2012; 53: 471–480.
28.
ZhengZLinXYangM, et al.Progress in the application of machine learning in combustion studies. ES Energy Environ2020; 9: 1–14.
29.
QiYLiuC. Deep learning for medical materials: review and perspective. ES Mater Manuf2021; 12: 17–28.
30.
ChenCXieXYangM, et al.Recent advances in solar energy full spectrum conversion and utilization. ES Energy Environ2021; 11: 3–18
31.
LangWYuEXGhoshM, et al.Machine learning prediction for bandgaps of inorganic materials. ES Mater Manufacturing2020; 9: 34–39.
32.
ZhangHHippalgaonkarKBuonassisiT, et al.Machine learning for novel thermal-materials discovery: early successes, opportunities, and challenges. ES Energy Environ2018; 2: 1–8.
33.
WangYLiuSChengJ, et al.A new machine learning algorithm to optimize a reduced mechanism of 2-butanone and the comparison with other algorithms. ES Mater Manuf2019; 6: 28–37.
34.
JoshiSC. Knowledge based data boosting exposition on CNT-engineered carbon composites for machine learning. Adv Compos Hybrid Mater2020; 3: 354–364.
35.
BizimanaJCRichardsonJWClarkeNP. Household Food Security and Nutrition Analysis Using a Farm Simulation Model (FARMSIM): case study of Robit in Amhara region. ES Food Agroforestry2020; 2: 22–41.
36.
YangLQiCWuG, et al.Molecular dynamics simulation of diffusion behaviour of gas molecules within oil-paper insulation system. Mol Simul2013; 39: 988–999.
37.
MasoumiSArabBValipourH. A study of thermo-mechanical properties of the cross-linked epoxy: an atomistic simulation. Polymer2015; 70: 351–360.
38.
PanFZhouNLiJ, et al.Identification of C-phycocyanin-derived Peptides as angiotensin converting enzyme and dipeptidyl peptidase IV inhibitors via molecular docking and molecular dynamic simulation. ES Food & Agroforestry2020; 2: 58–67.
39.
XieQFuKLiangS, et al.Micro-structure and thermomechanical properties of crosslinked epoxy composite modified by nano-SiO2: a molecular dynamics simulation. Polymers2018; 10: 801.
40.
TangYTangCHuD, et al.Effect of aminosilane coupling agents with different chain lengths on thermo-mechanical properties of cross-linked epoxy resin. Nanomaterials (Basel, Switzerland)2018; 8: 951.
41.
JeyranpourFAlahyarizadehGArabB. Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation. J Mol Graphics Model2015; 62: 157–164.
42.
KimBChoiJYangS, et al.Influence of crosslink density on the interfacial characteristics of epoxy nanocomposites. Polymer2015; 60: 186–197.
43.
ZhangXWenHWuY. Computational thermomechanical properties of silica-epoxy nanocomposites by molecular dynamic simulation. Polymers2017; 9: 430.
44.
ZhangBMaoPLiangY, et al.Modulating thermal transport in polymers and interfaces: theories, simulations, and experiments. ES Energy Environ2019; 5: 37–55.
45.
LuZRuanX. Non-equilibrium thermal transport: a review of applications and simulation approaches. ES Energy Environ2019; 4: 5–14.
46.
ZengJLiJYuanP, et al.Theoretical prediction of heat transport in few-layer graphene/epoxy composites. Macromolecular Res2018; 26: 978–983.
47.
ChenHGinzburgVVYangJ, et al.Thermal conductivity of polymer-based composites: fundamentals and applications. Prog Polym Sci2016; 59: 41–85.
48.
ChoiJYuSYangS, et al.The glass transition and thermoelastic behavior of epoxy-based nanocomposites: a molecular dynamics study. Polymer2011; 52: 5197–5203.
49.
LiHWangCLiL. Infleucne of coupling agent treatment mode on SiO2/epoxy resin nano composite materials. Insul Mater2017; 2: 1–8.
50.
ChenGLiALiuH, et al.Mechanical and dynamic properties of resin blend and composite systems: a molecular dynamics study. Compos Structures2018; 190: 160–168.
51.
ShenoginaNBTsigeMPatnaikSS, et al.Molecular modeling of elastic properties of thermosetting polymers using a dynamic deformation approach. Polymer2013; 54: 3370–3376.
52.
ZunjarraoSCSinghRP. Characterization of the fracture behavior of epoxy reinforced with nanometer and micrometer sized aluminum particles. Compos Sci Technology2006; 66: 2296–2305.
53.
DuDTangYYangL, et al.Effects of different grafting density of amino silane coupling agents on thermomechanical properties of cross-linked epoxy resin. Polymers2020; 12.
