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

Gao, Liang; Zhang, Qingjie; Li, Hao; Yu, Siruo; Zhong, Wei‐Hong; Sui, Gang; Yang, Xiaoping

doi:10.1039/c7py00063d

Cited by 44 publications

(24 citation statements)

References 72 publications

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“…MD simulation is a powerful tool for analyzing complex reaction behaviors, such as, those occurring in the epoxy curing process. Thus far, molecular structure analysis and mechanical/thermal property modeling by MD have been conducted, primarily focusing on EER = 1.0 3,5,17,18,19,20,21,22 . Portnow 23 made the first attempt to apply MD simulation to a reacting system in which two colliding hard sphere particles changed their identities each time to represent the reaction.…”

Section: Curing Simulationmentioning

confidence: 99%

“…The sequence of the reactions and the resulting properties vary depending on the curing process or conditions (temperature, heating rate, and time), 3,4 and several attempts have been made to elucidate the curing mechanisms and the associated material properties. 4,5,6 A threedimensional network structure exhibiting favorable mechanical properties can be obtained in thermosetting epoxy resins by applying an equivalent amount of the epoxy to the curing agent, defined as the amine/epoxy stoichiometric ratio.…”

Section: Introductionmentioning

confidence: 99%

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Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Odagiri

Shirasu

Kawagoe

et al. 2021

J of Applied Polymer Sci

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Epoxy‐amine thermosetting resins undergo different reactions depending on the amine/epoxy stoichiometric ratio (r). Although many desirable properties can be achieved by varying the stoichiometric ratio, the effects of the variation on the crosslinked structure and mechanical properties and the contribution of these factors to the ductility of materials have not been fully elucidated. This study investigates the brittle‐ductile behavior of epoxies with various stoichiometric ratios and performs curing simulations using molecular dynamics (MD) to evaluate the crosslinked structures. The molecular structure is predominantly branched in low‐stoichiometric ratio samples, whereas the chain extension type structure dominates the high‐stoichiometric ratio samples. As a result, the higher‐stoichiometric ratio samples enhances the ductility of materials and the elongation at break increases form 1.4% (r = 0.6) to 11.4% (r = 1.4). Additionally, the tensile strength (105.4 MPa) and strain energy (7.96 J/cm3) are maximum at r = 0.8 and 1.2, respectively. On the other hand, the Young's modulus is negatively impacted and it decreased from 4.2 to 2.7 GPa with increasing stoichiometric ratio.

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Section: Curing Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Odagiri

Shirasu

Kawagoe

et al. 2021

J of Applied Polymer Sci

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“…When compared with the non‐covalent interaction, both epoxy molecules showed significantly higher interaction energy for covalent binding with MWCNT‐NH 2 , because the covalent model can lock epoxy molecules and the decrease the distances and interspaces between epoxy molecules and CNTs. Though Model II of MWCNT‐NH 2 /DGEAC exhibited a strong binding value of −221.1 kcal/mol, the reaction of Model II was more difficult to happen, because the ring‐opening process in alicyclic epoxy of DGEAC needed more energy . Therefore, the aromatic rings and nitrogen atom in the backbone of TGPAP resulted in a considerable higher interaction energy (–151.2 and −234.1 kcal/mol) with MWCNT‐NH 2 than that of the DGEAC (–139.7 kcal/mol) model.…”

Section: Resultsmentioning

confidence: 99%

Effect of amine functionalized MWCNT‐epoxy interfacial interaction on MWCNT dispersion and mechanical properties of epoxy‐amine composites

et al. 2018

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The incorporation of functionalized nano‐fillers into epoxy‐based composites shows a potential to improve material performances, which based on the modification mechanism is well understood. In this study, amine functionalized multiwall carbon nanotube (MWCNT‐NH2) as an example was prepared and selected as a type of functionalized nano‐fillers to modify two kinds of tri‐functionality epoxy resins, i.e. diglycidyl‐4, 5‐epoxycyclohexane‐1, 2‐dicarboxylate (DGEAC) and n, n‐diglycidyl‐4‐glycidy‐loxyaniline (TGPAP). The interfacial interaction of MWCNT‐NH2 with DGEAC or TGPAP was investigated by using molecular dynamics (MDs) simulations. Further investigation on how the interfacial interactions affected the dispersion of MWCNT‐NH2 in each epoxy resin was conducted and their effects on the mechanical properties of the resulting nanocomposites were characterized. The MD simulation results indicated that a higher interfacial strength between MWCNT‐NH2 and TGPAP molecule was formed, no matter with non‐covalent or covalent interaction, due to the presence of benzene ring and nitrogen atom in the backbone of TGPAP molecule. Moreover, the experimental results showed that the stronger binding strength of MWCNT‐NH2 with TGPAP can bring more positive effect on the dispersion of MWCNT‐NH2 in the TGPAP‐based resin matrix, and then resulting in the considerable improved tensile toughness compared with the neat sample and MWCNT‐NH2 reinforced DGEAC‐based ones. POLYM. COMPOS., 39:E2552–E2561, 2018. © 2018 Society of Plastics Engineers

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“…First, a new kind of modifier for MMT was designed and synthesized by the nucleophilic addition reaction between TDE85 and the curing agent mPDA to reinforce the TDE85/mPDA epoxy resin, which exhibits small viscosity, good thermal stability, and high strength and has been widely used in many fields, such as for thermal resistant materials, composites, and adhesives . Different from the epoxy–monoamine adduct, the multifunctional reactants can retain the reactivity of the modifier with the matrix, but it is necessary to avoid crosslinking.…”

Section: Resultsmentioning

confidence: 99%

A Novel Method for Manufacturing High‐Performance Layered Silicate/Epoxy Nanocomposites Using an Epoxy–Diamine Adduct to Enhance Compatibility and Interfacial Reactivity

Wei

Wang

Zhang

et al. 2018

Macro Materials & Eng

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To solve the bottlenecks of poor dispersion and weak interface in nanocomposites, a novel epoxy–diamine adduct (TMA) is synthesized by reacting the epoxy monomer with the curing agent diamine to functionalize montmorillonite (MMT), which is designed to have perfect compatibility and reactivity with the epoxy matrix. Then, pristine MMT and TMA–MMT are incorporated with epoxy resin to fabricate nanocomposites. The correlations between surface functionalization, morphology, and interfacial interaction of the sheets and the composites properties are systematically investigated. The results show that the adduct is successfully synthesized and is terminated with epoxy and amine groups. Improved dispersion/exfoliation with larger surface fractal and smaller gyration radius of TMA–MMT can be obviously observed. At 3 wt% MMT loading, both the strength and modulus obtained from tensile and flexural tests improve significantly (by ≈40%). Moreover, the nanocomposite exhibits excellent N2 barrier properties. The gas permeability is dramatically reduced by 91% compared to that of the neat epoxy. A model for gas permeation in the nanocomposite reveals that the MMT platelets are homogeneously dispersed in the matrix. Consequently, the improved dispersion/exfoliation and enhancement of the properties confirm the superiority of the adduct generated from the matrix, providing a general method for the development of high‐performance nanocomposites.

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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

Abstract: A methodology, which combined molecular simulation with experimental research, was established to expound the performance of a tri-functional epoxy/amine system.

Cited by 44 publications

References 72 publications

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility inamine‐curedepoxy thermosetting resins

Effect of amine functionalized MWCNT‐epoxy interfacial interaction on MWCNT dispersion and mechanical properties of epoxy‐amine composites

A Novel Method for Manufacturing High‐Performance Layered Silicate/Epoxy Nanocomposites Using an Epoxy–Diamine Adduct to Enhance Compatibility and Interfacial Reactivity

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