A molecular dynamics simulation of the glass transition temperature and volumetric thermal expansion coefficient of thermoset polymer based epoxy nanocomposite reinforced by CNT: A statistical study

Hadipeykani, Majid; Aghadavoudi, Farshid; Toghraie, Davood

doi:10.1016/j.physa.2019.123995

Cited by 58 publications

(15 citation statements)

References 36 publications

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“…It is probably because that the decreased temperature leads to the shrinkage of simulation box and the decreased deformation of molecular cell [62]. The decrease trend of TEC with the decrease of temperature for PMMA/SWCNT nanocomposite agrees very well with other polymer/CNT nanocomposite [63][64][65]. It is noted that the TEC in the longitudinal direction is smaller than that in the transverse direction, as the SWCNT restricts the expansion of matrix in the longitudinal direction, and enforces the matrix expansion in the transverse direction [66].…”

Section: Nano-mechanical Analysissupporting

confidence: 73%

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Wang

Shi

Liu

et al. 2021

Preprint

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Owing to the excellent mechanical properties, polymethyl methacrylate (PMMA)/carbon nanotube (CNT) composite has been increasingly adopted in the aerospace field, which is usually subjected to various temperature conditions and supersonic aerodynamic loads. Using a molecular dynamics (MD)-based multiscale simulation, the nonlinear forced vibration of PMMA/CNT composite plate is investigated under coupled temperature and aerodynamic loads conditions. The longitudinal, transverse, and shear moduli of PMMA/single-walled CNT (SWCNT) nanocomposite obtained from MD simulation at different temperature and pressure levels are substituted into the extended rule of mixtures to establish the constitutive equations of PMMA/CNT composite plate. Meanwhile, Poisson’s ratio and thermal expansion coefficient of nanocomposite are used in the constitutive equations. Based on the third-order shear deformation theory, von-Karman nonlinear strain-displacement relation, and Hamilton’s principle, the partial differential equation of composite plate is derived, which is reduced into a set of coupled ordinary differential equations by applying Galerkin method and is solved using the fourth-order Runge-Kutta method. The phase portraits and time histories of composite plate are obtained under the complex loads including transverse harmonic excitation and aerodynamic pressure, which are applied to analyze the dynamic characteristics of system. This study reveals the nonlinear dynamic characteristics of PMMA/CNT composite plate, which contributes to the prediction of long-term performance of composite materials in aerospace field.

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Section: Nano-mechanical Analysissupporting

confidence: 73%

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Wang

Shi

Liu

et al. 2021

Preprint

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“…The Kapitza resistance ( R K ) is associated with the relaxation time constant τ as stated in the next expression:

where A is the filler surface area and C the filler heat capacity, which were assumed constant for all the models at ambient conditions [ 17 , 25 ].…”

Section: Methodsmentioning

confidence: 99%

Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach

et al. 2021

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Interfacial characteristics of polymer nanocomposites represent a crucial aspect to understand their global properties and to evaluate the interaction between nanofillers and matrix. In this work we used a molecular dynamics (MD) approach to characterize the interfacial region at the atomistic scale of graphene-based polymer nanocomposites. Three different polymer matrixes were considered, polylactic acid (PLA), polypropylene (PP) and epoxy resin (EPO), which were reinforced with three types of graphene fillers: pristine graphene (G), graphene oxide (GO) and reduced graphene oxide (rGO). In particular, the compatibility of the nanofillers in polymer matrixes were evaluated in terms of the interaction energy, while the interfacial thermal resistance (Kapitza resistance) between matrices and fillers was calculated with a nonequilibrium molecular dynamics (NEMD) method. Results showed that the oxidation degree plays an important role on the studied properties of the interfacial region. In particular, it was observed that the Kapitza resistance is decreased in the oxidized graphene (GO and rGO), while interaction energy depended on the polarity of the polymer matrix molecules and the contribution of the Coulombic component.

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“…This is because the motion of the DGEBA chain can be constrained by the MWCNTs with high strength and high modulus. 39 For DGEBA/MWCNT/EPE composites (Figure 6e-h), T g is significantly increased by simultaneously adding MWCNTs and EPE block copolymers. When 1.00 wt% MWCNTs and 2.5 wt% EPE block copolymers are added, T g of DGEBA is increased to 190.7 C, which is increased by 13.8 C as compared with that of pure DGEBA (176.9 C).…”

Section: Thermomechanical Propertiesmentioning

confidence: 95%

Synergistically enhanced performance of epoxy resin by block copolymer and multi‐walled carbon nanotubes

Zhang

Cui

et al. 2022

J of Applied Polymer Sci

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This work aims to investigate the performance of the epoxy resin modified by poly(ethylene glycol)-b-poly(propylene glycol)-b-poly(ethylene glycol) (PEO-PPO-PEO) block copolymers and multi-walled carbon nanotubes (MWCNTs).It is detected that when PEO-PPO-PEO block copolymers and MWCNTs are simultaneously added, synergistic toughening effects for epoxy resin achieve without loss of other properties. Specifically, with the introduction of 5 wt% PEO-PPO-PEO block copolymers, the critical stress intensity factor (K Ic ) of the epoxy resin is increased by 65.7% in contrast with the pure epoxy resin by the reason of the epoxy matrix shear yielding triggered by cavitation of PEO-PPO-PEO nanophases and by 28.7% with the introduction of 0.25 wt% MWCNTs owing to the pull-out and crack bridging of MWCNTs, but other properties are decreased. However, with the simultaneous introduction of 5 wt% PEO-PPO-PEO and 0.25 wt% MWCNTs, the K Ic of epoxy resins is significantly increased by 97.3%, exhibiting much higher than the linear superposition of the corresponding epoxy resin/PEO-PPO-PEO and epoxy resin/MWCNTs composites. Meanwhile, the decrease in other properties is retarded. This is because PEO-PPO-PEO block copolymer can enhance the interactions between MWCNTs and epoxy resins in the epoxy resin/PEO-PPO-PEO/MWCNT composites, thereby promoting the dispersion of MWCNTs in the epoxy resins. Consequently, the fracture toughness of epoxy resins is efficiently boosted by the superposition of the pull-out and crack bridging of well-dispersed MWCNTs and the epoxy matrix shear yielding triggered by the strengthened interactions between PEO-PPO-PEO block copolymers and MWCNTs. This work supplies an easy and efficient means to solve the dispersion of nanoparticles, which can prominently advance the comprehensive properties of epoxy resins.

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A molecular dynamics simulation of the glass transition temperature and volumetric thermal expansion coefficient of thermoset polymer based epoxy nanocomposite reinforced by CNT: A statistical study

Cited by 58 publications

References 36 publications

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Multiscale Simulation of Temperature- and Pressure-dependent Nonlinear Dynamics of PMMA/CNT Composite Plates

Effects of Graphene Oxidation on Interaction Energy and Interfacial Thermal Conductivity of Polymer Nanocomposite: A Molecular Dynamics Approach

Synergistically enhanced performance of epoxy resin by block copolymer and multi‐walled carbon nanotubes

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