Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study

Yu, Huiping; Tong, Zhihao; Chen, Pei; Cai, Anwen; Qin, Fei

doi:10.1016/j.cap.2020.01.011

Cited by 17 publications

(9 citation statements)

References 29 publications

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“…The silane coupling agent molecule was directly copied onto the functionalized fiber surface (See Figure S2b in Data S1). In MD simulations of AF and epoxy resin, the established models were computed using the Condensed‐phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field 22,27–32 . The system was minimized to 10,000 steps; thereafter, the constant pressure and temperature (NPT) was run for 100 ps, followed by the constant atom number, volume and temperature (NVT) for 100 ps to allow the filler surface to be completely wetted by the polymer.…”

Section: Methodsmentioning

confidence: 99%

“…In MD simulations of AF and epoxy resin, the established models were computed using the Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field. 22,[27][28][29][30][31][32] The system was minimized to 10,000 steps; thereafter, the constant pressure and temperature (NPT) was run for 100 ps, followed by the constant atom number, volume and temperature (NVT) for 100 ps to allow the filler surface to be completely wetted by the polymer. The control of temperature and pressure of the process was carried out following the Andersen and Hans 33 and Berendsen methods, 34 respectively.…”

Section: Models and General Simulation Detailsmentioning

confidence: 99%

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Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

Pan

Zhong

Guo

et al. 2020

J of Applied Polymer Sci

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Owing to its high degree of crystallinity and orientation, the surface of aramid fiber is smooth, causing its low bonding strength with polymer matrix. This has restricted the application of aramid fiber in reinforced polymer materials. Effective methods are by introducing functional groups through surface modification and by increasing its surface roughness thereby greatly improving its bonding strength with the polymer. In this work, molecular dynamics (MD) simulation study fiber functionalized with hydroxyl (OH), carboxyl (COOH), and the silane coupling agent as nanofillers for polymer nanocomposites. The interfacial characteristics and the mechanical behavior of polymer nanocomposites are investigated. The results show that the functionalization can enhance the interfacial shear stress and tensile strength. The functional group not only provides a stronger interface, but also provides additional mechanical interlocking effect, which effectively improves load-bearing transmission capacity. The analysis of the micro-mechanism from the energy level also provides new insights for the functionalized design of nanocomposites.

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Section: Methodsmentioning

confidence: 99%

Section: Models and General Simulation Detailsmentioning

confidence: 99%

Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

Pan

Zhong

Guo

et al. 2020

J of Applied Polymer Sci

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“…Fill DGEBA and PPDA molecular chains around GO to form GO/EP coating (GOO/EP, GOOH/EP, GOCOOH/EP). The Perl programming language is used to write programs to realize the cross‐linking reaction between DGEBA and PPDA, [ 26 ] where the epoxy bond of the epoxy monomer was broken and reacts with the amino group of the curing agent to form a CN bond. Fix GO atom position in crosslink calculation.…”

Section: Model and Simulationmentioning

confidence: 99%

Penetration resistance and mechanical properties of graphene oxide/epoxy resin—A molecular dynamics investigation

2021

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The penetration of salt solution into graphene oxide/epoxy resin (GO/EP) will cause structural damage, decrease in mechanical properties, and reduce service life. In this study, molecular dynamics method was used to simulate the penetration of the 3.5% NaCl solution through the GO/EP. In order to understand the effect of GO surface functional groups on the barrier properties of the GO/EP, a pure graphene model and three kinds of GO models modified with oxygen‐containing functional groups (ether, hydroxyl, and carboxyl) were established, respectively. The penetration resistance of GO/EP was analyzed. The type of oxygen‐containing functional group affects the penetration rate of the salt solution and the GO/EP interface performance. The spatial distribution and kinetic behavior of the salt solution were studied. The results show that the salt solution molecules trapped in GO/EP were mainly concentrated at the interface between GO and EP, which is the main reason for the degradation of the GO/EP interface performance. Affected by GO, the penetration process of ions can be divided into multiple stages, and its motion state was different depending on the type of functional group.

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“…Ancak, polimer kompozitlerde, matris ile grafen arasındaki ara yüzey ilişkisi oldukça zayıftır. Bu nedenle, literatürde, grafenin yukarıda sayılan üstün özelliklerinden dolayı epoksi matrisi içerisine katılması ile ilgili çok fazla deneysel çalışma bulunmaktayken [17][18][19][20][21][22][23][24][25][26], bu çalışmaların bir kısmı, grafenin yüzeyinin modifiye edilmesi ile grafen ve epoksi arasındaki ara yüzey enerjisininin arttırılmasını ve daha homojen karışımların hazırlanmasını sağlamaya yöneliktir [27]. Kovalent bağlar ile fonksiyonelleştirme, kovalent olmayan fonksiyonelleştirme ve elementel doplama fonksiyonelleştirmede kullanılan temel yöntemlerdir [28].…”

Section: Gi̇ri̇ş (Introduction)unclassified

Investigation of Properties of Graphene Reinforced Epoxy Nanocomposites

2021

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 Grafen/epoksi nanokompozit filmler başarıyla üretilmiştir./ Graphene / epoxy nanocomposite films have been successfully produced  %1'lik grafen katkısında, maksimum gerilme değeri, ~20 MPa olarak elde edilmiştir. / The maximum tensile value of graphene/epoxy nanocomposites was obtained as ~ 20 MPa with 1% graphene addition.  Hacimsel direnç %28,2 ve yüzeysel direnç %9,7 oranında azalmıştır./ Reduction in the volumetric resistance and surface resistance was obtained as 28.2% and 9.7%, respectively.  Grafenin, nanokompozitlerin termal bozunmasını yavaşlattığı sonucunu desteklemiştir./ The conclusion that graphene slows down the thermal degradation of nanocomposites is supported.  Elektriksel iletkenlik, gerilme değerleri ve ışık absorpsiyonunda artış sağlanmıştır. /An increase in the electrical conductivity, tensile values and light absorption of nanocomposite films was obtained.

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Effects of different parameters on thermal and mechanical properties of aminated graphene/epoxy nanocomposites connected by covalent: A molecular dynamics study

Cited by 17 publications

References 29 publications

Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

Atomistic simulations of functionalization of aramid fiber‐epoxy nanocomposite

Penetration resistance and mechanical properties of graphene oxide/epoxy resin—A molecular dynamics investigation

Investigation of Properties of Graphene Reinforced Epoxy Nanocomposites

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