Molecular Dynamics Simulation and Experimental Studies on the Thermomechanical Properties of Epoxy Resin with Different Anhydride Curing Agents

Fu, Kexin; Xie, Qing; Lü, Fangcheng; Duan, Qijun; Wang, Xinjie; Zhu, Quan-Sheng; Huang, Zhengyong

doi:10.3390/polym11060975

Cited by 55 publications

(28 citation statements)

References 37 publications

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“…Any variation on this ratio may cause an excess or lack of either epoxide or amine groups, modifying, in a direct way, the epoxy system properties [17]. This effect is particularly relevant for the glass transition temperature (T g ) of the resultant epoxy resins [18,19]. In this regard, many research studies have found that the optimal properties are achieved at the stoichiometric point [17,20].…”

Section: Introductionmentioning

confidence: 99%

Optimization of the Curing and Post-Curing Conditions for the Manufacturing of Partially Bio-Based Epoxy Resins with Improved Toughness

et al. 2019

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This research deals with the influence of different curing and post-curing temperatures on the mechanical and thermomechanical properties as well as the gel time of an epoxy resin prepared by the reaction of diglycidyl ether of bisphenol A (DGEBA) with an amine hardener and a reactive diluent derived from plants at 31 wt %. The highest performance was obtained for the resins cured at moderate-to-high temperatures, that is, 80 ° C and 90 ° C , which additionally showed a significant reduction in the gel time. This effect was ascribed to the formation of a stronger polymer network by an extended cross-linking process of the polymer chains during the resin manufacturing. Furthermore, post-curing at either 125 ° C or 150 ° C yielded thermosets with higher mechanical strength and, more interestingly, improved toughness, particularly for the samples previously cured at moderate temperatures. In particular, the partially bio-based epoxy resin cured at 80 ° C and post-cured at 150 ° C for 1 h and 30 min, respectively, showed the most balanced performance due to the formation of a more homogeneous cross-linked structure.

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Section: Introductionmentioning

confidence: 99%

Optimization of the Curing and Post-Curing Conditions for the Manufacturing of Partially Bio-Based Epoxy Resins with Improved Toughness

et al. 2019

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“…7 Sendo assim, os valores teóricos da simulação (LAMMPS) estão de acordo com a literatura. 2,8,12 Wu et al estudaram experimentalmente os sistemas de epóxi-amina por análise térmica. Os valores da energia de ativação encontrados no seu estudo para processo de cura foram de 69,7 e 88,7 kJ mol -1 , respectivamente.…”

Section: Resultsunclassified

“…Assim, a Dinâmica Molecular (MD) pode reduzir o ciclo de desenvolvimento de novas formulações, otimizando e reduzindo os custos na previsão das propriedades dos materiais da resina epóxi. 12 As simulações de Dinâmica Molecular Reativa (RMD) fornecem baixo custo computacional e permitem estimar as interações entre as espécies presentes nos limites de simulação. O ReaxFF é um campo de força criado para simular reações químicas, em que as ligações são quebradas e formadas diversas vezes durante a simulação.…”

Section: Introductionunclassified

Dinâmica Molecular Reativa Da Abertura Do Anel Epóxi Em Reações Com Poliamina

et al. 2020

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publicado na web em 06/04/2020 REACTIVE MOLECULAR DYNAMICS OF THE EPOXY RING-OPENING IN POLYAMINE REACTIONS. The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C 2 H 4 O (ethylene oxide) and 35 molecules of CH 6 N 2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ mol -1 , respectively. The simulation showed epoxy ring breakage in some of the molecules, but mainly the release of ammonia by diamine. It was observed that the activation energy involved in diamine consumption for ammonia formation is higher than for the epoxy ring opening. The results of the epoxy ring-opening study show that the polymerization occurs slowly, which leads to high computational simulation values.

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“…The critical energy release rate ( G IC ) is calculated as Equation (10) [ 46 ]:

where E is the elastic modulus of the MXene/epoxy composites, ν denotes Poisson’s ratio of DGEBA/MTHPA system. The value of 0.29 was used [ 47 ].…”

Section: Methodsmentioning

confidence: 99%

Attapulgite–MXene Hybrids with Ti3C2Tx Lamellae Surface Modified by Attapulgite as a Mechanical Reinforcement for Epoxy Composites

et al. 2021

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As a member of two-dimensional (2D) materials, MXene is an ideal reinforcement phase for modified polymers due to its large number of polar functional groups on the surface. However, it is still relatively difficult to modify any functional groups on the surface of MXene at present, which limits its application in enhancing some polymers. Herein, one-dimensional (1D) attapulgite (ATP) nanomaterials were introduced onto the surface of MXene to form ATP–MXene hybrids, which successfully improved the mechanical properties of the epoxy composites. ATP with appropriate content can increase the surface roughness of the MXene lamellae to obtain better interface interaction. Therefore, remarkable enhancement on the mechanical property was achieved by adding M02A025 (0.2 wt % MXene and 0.25 wt % ATP), which is the optimum composition in the hybrids for composite mechanical properties. Compared to neat epoxy, the tensile strength, flexural strength and critical stress intensity factor (KIC) of M02A025/epoxy are increased by 88%, 57%, and 195%, respectively, showing a high application prospect.

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Molecular Dynamics Simulation and Experimental Studies on the Thermomechanical Properties of Epoxy Resin with Different Anhydride Curing Agents

Cited by 55 publications

References 37 publications

Optimization of the Curing and Post-Curing Conditions for the Manufacturing of Partially Bio-Based Epoxy Resins with Improved Toughness

Optimization of the Curing and Post-Curing Conditions for the Manufacturing of Partially Bio-Based Epoxy Resins with Improved Toughness

Dinâmica Molecular Reativa Da Abertura Do Anel Epóxi Em Reações Com Poliamina

Attapulgite–MXene Hybrids with Ti3C2Tx Lamellae Surface Modified by Attapulgite as a Mechanical Reinforcement for Epoxy Composites

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