Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties

Bandyopadhyay, Ananyo; Valavala, Pavan K.; Clancy, Thomas C.; Wise, Kristopher E.; Odegard, Gregory M.

doi:10.1016/j.polymer.2011.03.052

Cited by 321 publications

(252 citation statements)

References 34 publications

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Section: Thermal Propertiesmentioning

confidence: 99%

“…In the glassy regime, the data were fitted for the 300 K-450 K temperature range and for the rubbery regime, the data were fitted for 750 K-850 K. Given that the T g of phthalonitrile polymer systems is around 670 K-700 K, the coefficient of linear thermal expansion (CLTE) was then calculated using a method similar to that used by Ananyo et al [10]. The CLTE values of the crosslinked systems are shown in Table 1 and generally indicate an increase in the coefficient of expansion with decreasing crosslink density which is expected due to increased mobility of molecule chains at lower crosslink densities.…”

Section: Thermal Propertiesmentioning

confidence: 99%

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A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties

Chua

2018

Polymers

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Abstract:In this work, molecular dynamics (MD) and molecular mechanics (MM) simulations are used to study well-equilibrated models of 4,4 -bis(3,4-dicyanophenoxy)biphenyl (BPh)-1,3-bis(3-aminophenoxy)benzene (m-APB) phthalonitrile (PN) system with a range of crosslink densities. A cross-linking technique is introduced to build a series of systems with different crosslink densities; several key properties of this material, including thermal expansion, mechanical properties and dielectric properties are studied and compared with experimental results. It is found that the coefficient of linear thermal expansion predicted by the model is in good agreement with experimental results and indicative of the good thermal stability of the PN polymeric system. The simulation also shows that this polymer has excellent mechanical property, whose strength increases with increasing crosslink density. Lastly and most importantly, the calculated dielectric constant-which shows that this polymer is an excellent insulating material-indicates that there is an inverse relation between cross-linking density and dielectric constant. The trend gave rise to an empirical quadratic function which can be used to predict the limits of attainable dielectric constant for highly crosslinked polymer systems. The current computational work provides strong evidence that this polymer is a promising material for aerospace applications and offers guidance for experimental studies of the effect of cross-linking density on the thermal, mechanical and dielectric properties of the material.

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Section: Thermal Propertiesmentioning

confidence: 99%

Section: Thermal Propertiesmentioning

confidence: 99%

A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties

Chua

2018

Polymers

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“…MD techniques have been used in several instances to model pure thermoset EPON 862/DETDA epoxy systems [6][7][8][9]. MD modeling has also been performed on thermoset polymers containing carbon nanotubes [10][11][12][13][14][15][16][17], nanoparticles [18][19][20], and in the presence of a surface [5,[21][22][23][24].…”

Section: Modelingmentioning

confidence: 99%

Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments

Hadden

Klimek-McDonald

Pineda

et al. 2015

Carbon

216

126

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Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite while the effect on the axial properties is shown to be insignificant.

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“…It was found that the glass transition temperature T g of non-crosslinked linear polystyrene was about 100°C, and T g increased while the thermal expansion coefficient decreased with increasing crosslink- Figure 1. Preparation of highly monodisperse PS-DVB particles by using Ugelstad method, S: seed; D: divinylbenzene; St: styrene; P: particle ing density [26,27]. This implied that all particles remained amorphous during the measurement at room temperature.…”

Section: Experimental 21 Ps-dvb Particlesmentioning

confidence: 99%

Crosslinking effect on the deformation and fracture of monodisperse polystyrene-co-divinylbenzene particles

He¹,

Zhang²,

Kristiansen³

et al. 2013

Express Polym. Lett.

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Abstract. This study focuses on the effect of crosslinking density on the mechanical response of polystyrene-co-divinylbenzene (PS-DVB) particles under compression by means of nanoindentation-based flat punch method combined with SEM observation of particle morphologies. The monodisperse PS-DVB particles with about 5 !m in diameter are produced by the Ugelstad activated swelling method and the crosslinking density defined as the weight percentage of activated crosslinker DVB during the preparation process varies from 2.0 to 55.3%. Results show that the particle stress-strain behaviour is independent of the crosslinking density if the strain is less than 10%. With increasing strain level over 10%, a higher crosslinking leads to a stiffer behaviour of the particles. While slightly crosslinked (2.0 and 5.0 wt%) particles undergo plastic deformation with crazing and residual strain, highly crosslinked (21.3, 32.0 and 55.3 wt%) counterparts experience perfectly viscoelastic deformation. The crosslinking density significantly influences the fracture property as well as the failure morphology. Slightly crosslinked particles become permanently deformed after compression, while highly crosslinked ones are entirely fragmented once a critical strain is reached.

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Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties

Cited by 321 publications

References 34 publications

A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties

A Molecular Dynamics Study of Crosslinked Phthalonitrile Polymers: The Effect of Crosslink Density on Thermomechanical and Dielectric Properties

Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments

Crosslinking effect on the deformation and fracture of monodisperse polystyrene-co-divinylbenzene particles

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