Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics

Tack, Jeremy Lee; Ford, David M.

doi:10.1016/j.jmgm.2007.12.001

Cited by 86 publications

(63 citation statements)

References 17 publications

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“…Different bead names and motion groups were also assigned to each structure at this step. Later on, this structural information is used in the reverse-mapping 10 algorithm. Cubic boxes having 30×30×30u 3 volume were constructed with a density of 3 DPD units where u is the cut-off radius.…”

Section: Dpd Simulationsmentioning

confidence: 99%

“…There are two approaches to obtain crosslinked networks: (i) to use representative crosslinked units with a certain degree of crosslinking, then performing classical MD runs for equilibration and data collection 36,53 (ii) to create a simulation box including primary molecules of resin and curing agent without any crosslink, then performing a cyclic set of minimization, equilibration and dynamics runs to reach a crosslinked structure by forming a chemical bond with a probability depending 10 on the reactivity of groups whenever two atoms participating in a crosslink are close in space 2,9,12 .Our previous studies 36,53 indicated that the first approach is ineffective in the construction of 3D complex structures such as epoxy networks due to the equilibration problems and the associated computational cost. Moreover, the effect of nanofillers (nanofibers or nanotubes) on crosslinking is disregarded through this method.…”

Section: Crosslinking Algorithmmentioning

confidence: 99%

“…10 For instance, C-O bonds in the epoxide ring break and result in the formation of hydroxyl (−OH) and methyl (−CH) groups. The number density of o2e and c4o atom types also decrease, while o2h and c4 atom types increase.…”

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

“…Computational modelling offers a tool to investigate how strength and stiffness of the composite depend on the degree of cross-linking in the matrix and reinforcement provided by nanofillers. Due to their excellent mechanical and thermal stability neat thermoset epoxy resins have been investigated thoroughly in the literature, and as a matrix, they have been simulated extensively by molecular dynamics (MD) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] . For a proper understanding of their equilibrated structures, there are several attempts which perform coarse-graining to simulate these crosslinked networks on 35 larger time and length scales 2,19,20 .…”

Section: Introductionmentioning

confidence: 99%

“…This effect may be seen by monitoring the reduced glass transition temperature of composites (Tg) 64 or by directly determining crosslinking density by the Soxhlet extraction technique. The lack of attractive interactions 10 at the interface can lead to depression of Tg relative to bulk values 65 . In addition, nanoscale inclusions such as CNTs may alter curing kinetics which would result in further changes in segmental mobility and a depression of Tg.…”

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confidence: 99%

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Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Özden-Yenigün

Atılgan

Elliott

2017

Computational Materials Science

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In this paper, we study the crosslinking route and interface interactions for achieving superior properties in carbon nanotube (CNT)-reinforced epoxy based nanocomposites by using multiscale modelling. For that purpose, polymeric epoxy matrices consisting of EPON 862 epoxy and 15 TETA hardener molecules were coarse-grained and simulated using the dissipative particle dynamics (DPD) method. Furthermore, CNTs were coarse-grained as rigid rods and embedded into the uncrosslinked mesoscopic polymer system. Reverse-mapping of the atomistic details onto coarse-grained models was carried out to allow further simulations at the atomistic scale using molecular dynamics (MD) by keeping the periodicity of the CNTs structure. The 20 mechanism of crosslinking is simulated, and both neat and CNTs-reinforced thermoset nanocomposites with different degrees of crosslinking were reconstructed. Normal stresses in tensile and compressive loading direction up to 0.2% strain were calculated and yield strength (0.2% offset) and compressive/elastic modulus in both normal directions were reported, which match the experimental values as well. Overall, this paper explores a fast and straightforward 25 procedure to bridge periodic mesoscopic structures such as CNTs and their nanocomposites to experimentally tested material properties.

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Section: Dpd Simulationsmentioning

confidence: 99%

Section: Crosslinking Algorithmmentioning

confidence: 99%

Section: Local Structure Evolution Of Neat Crosslinked Networkmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Özden-Yenigün

Atılgan

Elliott

2017

Computational Materials Science

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Mechanical properties of graphene nanoplatelet/epoxy composites

King

Klimek

Miskioğlu

et al. 2012

J of Applied Polymer Sci

273

145

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Because of their high‐specific stiffness, carbon‐filled epoxy composites can be used in structural components in fixed‐wing aircraft. Graphene nanoplatelets (GNPs) are short stacks of individual layers of graphite that are a newly developed, lower cost material that often increases the composite tensile modulus. In this work, researchers fabricated neat epoxy (EPON 862 with Curing Agent W) and 1–6 wt % GNP in epoxy composites. The cure cycle used for this aerospace epoxy resin was 2 h at 121°C followed by 2 h at 177°C. These materials were tested for tensile properties using typical macroscopic measurements. Nanoindentation was also used to determine modulus and creep compliance. These macroscopic results showed that the tensile modulus increased from 2.72 GPa for the neat epoxy to 3.36 GPa for 6 wt % (3.7 vol %) GNP in epoxy composite. The modulus results from nanoindentation followed this same trend. For loadings from 10 to 45 mN, the creep compliance for the neat epoxy and GNP/epoxy composites was similar. The GNP aspect ratio in the composite samples was confirmed to be similar to that of the as‐received material by using the percolation threshold measured from electrical resistivity measurements. Using this GNP aspect ratio, the two‐dimensional randomly oriented filler Halpin–Tsai model adjusted for platelet filler shape predicts the tensile modulus well for the GNP/epoxy composites. Per the authors' knowledge, mechanical properties and modeling for this GNP/epoxy system have never been reported in the open literature. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013

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Investigation of packaging adhesive properties by molecular dynamics and experiments

Cao

Zhou

Chen

et al. 2020

J of Applied Polymer Sci

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Adhesive polymer is a common and important material used for packaging of microelectronics and microsystem by attaching dies onto packaging shell, and its mechanical property plays a vital role in isolating dies from the thermal stress of substrate. Therefore, it is extremely significant to evaluate the polymer property in a specific packaging process. The molecular dynamics (MD) simulation is conducted in this article to investigate the material properties of the cross-linked epoxy resin formed by epoxy resin component diglycidyl ether bisphenol A (DGEBA) and curing agent 1,6-Diaminohexane. The polymer network with conversion up to 87.5% is successfully generated and simulated by constant pressure-constant temperature ensemble (NPT) and canonical ensemble (NVT) at different temperatures of curing process. Glass transition temperature (T g) and Young's modulus are extracted and the predicted material properties are in great agreement with the experimental data. The conclusion provides a guideline to design the special curing process for different adhesive requirements.

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Thermodynamic and mechanical properties of epoxy resin DGEBF crosslinked with DETDA by molecular dynamics

Cited by 86 publications

References 17 publications

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Mechanical properties of graphene nanoplatelet/epoxy composites

Investigation of packaging adhesive properties by molecular dynamics and experiments

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