Molecular dynamics approach to structure–property correlation in epoxy resins for thermo-mechanical lifetime modeling

Wunderle, Bernhard; Dermitzaki, E.; Holck, O.; Bauer, Jörg; Walter, H.; Shaik, Q.; Rätzke, Klaus; Faupel, Franz; Michel, B.; Reichl, H.

doi:10.1016/j.microrel.2010.02.024

Cited by 23 publications

(13 citation statements)

References 28 publications

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“…Following earlier studies 1,43 which propose optimal weight ratio (100:15.4) for epoxy and curing agent, the epoxy: hardener ratio was adjusted to 3:1. 15 In this manner, the composition of CNT-reinforced uncrosslinked epoxy system was also set. The systems were equilibrated for 20,000 DPD time steps, followed by 100,000 DPD time steps.…”

Section: Dpd Simulationsmentioning

confidence: 99%

“…Throughout the crosslinking reaction at 500 K, an equal reactivity ratio was assigned for each N-H group and two different crosslinking routes were studied. First, a curing agent with two reactive sites (primary amines only, n3h2 15 in Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) notation) underwent reaction and the crosslinking density of this system was evaluated. To create a highly crosslinked network, both primary (n3h2) and secondary (n3h1) amines were defined as reactive sites.…”

Section: Crosslinking Algorithmmentioning

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%

“…It is found that both tensile/compressive strength and modulus gradually increase with an increasing extent of reaction. Surprisingly, even though the incorporation 15 of CNTs into resin systems changed the crosslinking scheme and reduced the degree of crosslinking in epoxy matrix, embedding CNTs into epoxy systems increased both modulus and strength of the polymer network.…”

Section: Introductionmentioning

confidence: 99%

“…The stresses were averaged in the normal and shear directions over the second half of the equilibration run. Stress tensors (with elements õij) of reinforced and unreinforced systems up to 15 0.2% strain were obtained and interpreted to calculate elastic modulus and compressive modulus from normal directions.…”

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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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: Introductionmentioning

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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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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Interdiffusion of thermoplastics and epoxy resin precursors: investigations using experimental and molecular dynamics methods

Dumont

Seveno

Coninck

et al. 2012

Polymer International

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Toughening of epoxy thermosets with thermoplastics is an important avenue towards improved properties of high‐performance systems. The main focus of the work reported was to study the complex issue of interdiffusion between thermoplastics and epoxy resin precursors, using a combination of experimental and numerical simulation methods, in order to understand the key parameters driving the process. Diameter changes of thermoplastic filaments in contact with epoxide and diamine precursors have been followed and an original approach using carbon nanotubes as tracers of the filament swelling front has been developed. This method shows that the improved mobility of low‐molecular‐weight resin monomers as well as the greater mobility of phenoxy of lower glass transition temperature as compared to poly(ether sulfone) control dissolution by favouring the penetration of precursors into the thermoplastic and lead to both swelling of the outer part of the filaments and reduction of the inner unaffected core. Simulation by molecular dynamics supports the idea that diffusion of polymer macromolecules remains limited compared to the dominant effect of precursor diffusion. Indeed, low diffusion coefficients have been predicted for thermoplastic oligomers compared to resin monomers. For the latter, the calculated values correlate well with the experimental data measured during interdiffusion. Copyright © 2012 Society of Chemical Industry

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Molecular dynamics approach to structure–property correlation in epoxy resins for thermo-mechanical lifetime modeling

Cited by 23 publications

References 28 publications

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

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

Interdiffusion of thermoplastics and epoxy resin precursors: investigations using experimental and molecular dynamics methods

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