Simulation of Fracture Nucleation in Cross-Linked Polymer Networks

Moller, James C.; Barr, Stephen A.; Schultz, Emil; Breitzman, Timothy; Berry, Rajiv

doi:10.1007/s11837-012-0511-1

Cited by 33 publications

(28 citation statements)

References 35 publications

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“…These compare well with a measured value of 5.4 GPa measured for a DGEBA-TETA system [18]. These predictions also show distinctly better agreement compared to our previous predictions [48] for the same systems using the COMPASS force field. Effective modulus was treated as the initial slope of the equivalent stress-equivalent strain curve.…”

Section: Elastic Propertiessupporting

confidence: 87%

“…predicted here show distinctly better agreement than our previous predictions using the COMPASS force field [48].…”

Section: (Degrees)supporting

confidence: 62%

“…We know of no broader thorough exploration of polymer mechanical behavior derived from atomistic simulation. Atomistic simulations of mechanical deformation of glassy polymers thus far have principally involved uniaxial or pure shear loading [39,40,41,42,43,44,45,46,47,48] [49,50,51,52,53,54,55,56]. Such an investigation is important for the sake of demonstrating the relevance of molecular dynamics results for properties prediction at larger length scales as well as for providing additional insight into the molecular bases for yield, flow, and rupture.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic prediction of plane stress behavior of glassy thermosets

Moller

Kedziora

Barr

et al. 2017

Computational Materials Science

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When any covalent bond energy reached a threshold indicative of incipient bond scission, the simulation was stopped. This method was used to examine the responses of three highlycrosslinked epoxy systems. Systems were large enough to include 110 to 480 crosslink sites. Both elastic and yield properties show good agreement with the experiments of others. Continuum yield theories commonly applied to polymers are compared with the data. A Drucker-Prager pressure-dependent yield function applied best in the second and third quadrants of the domain. In the first quadrant, however, data more closely match a normal-stress-yielding criterion. In biaxial tension and simple tension, plastic behavior and large growth in nanoporosity were observed. Ductility was lowest in simple tension and biaxial compression. In simple tension, the bonds at crosslink sites and in ether linkages were the most highly strained whereas carbon-carbon backbone bonds between phenyl groups were highly strained in other cases. When system energy at imminent bond rupture was divided on a per-atom basis, consistency with Peterlin's theory for molecular rupture was found.

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Section: Elastic Propertiessupporting

confidence: 87%

“…predicted here show distinctly better agreement than our previous predictions using the COMPASS force field [48].…”

Section: (Degrees)supporting

confidence: 62%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Atomistic prediction of plane stress behavior of glassy thermosets

Moller

Kedziora

Barr

et al. 2017

Computational Materials Science

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show abstract

“…18,[42][43][44][45][46][47][48][49] A major limitation is the difficulty to simulate the dissociation and formation of chemical bonds during chemical reactions unless reactive potentials [50][51][52] or modifications of chemical bonding are applied. 53 Simulations of the structure at length scales of 10 nm to 100 mm and the dynamics at time scales of nanoseconds to seconds become accessible using molecular dynamics and Monte Carlo simulations with coarse-grain models (Fig. 1).…”

Section: Overview Of Simulation Methodsmentioning

confidence: 99%

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

2016

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Natural and man-made materials often rely on functional interfaces between inorganic and organic compounds. Examples include skeletal tissues and biominerals, drug delivery systems, catalysts, sensors, separation media, energy conversion devices, and polymer nanocomposites. Current laboratory techniques are limited to monitor and manipulate assembly on the 1 to 100 nm scale, time-consuming, and costly. Computational methods have become increasingly reliable to understand materials assembly and performance. This review explores the merit of simulations in comparison to experiment at the 1 to 100 nm scale, including connections to smaller length scales of quantum mechanics and larger length scales of coarse-grain models. First, current simulation methods, advances in the understanding of chemical bonding, in the development of force fields, and in the development of chemically realistic models are described. Then, the recognition mechanisms of biomolecules on nanostructured metals, semimetals, oxides, phosphates, carbonates, sulfides, and other inorganic materials are explained, including extensive comparisons between modeling and laboratory measurements. Depending on the substrate, the role of soft epitaxial binding mechanisms, ion pairing, hydrogen bonds, hydrophobic interactions, and conformation effects is described. Applications of the knowledge from simulation to predict binding of ligands and drug molecules to the inorganic surfaces, crystal growth and shape development, catalyst performance, as well as electrical properties at interfaces are examined. The quality of estimates from molecular dynamics and Monte Carlo simulations is validated in comparison to measurements and design rules described where available. The review further describes applications of simulation methods to polymer composite materials, surface modification of nanofillers, and interfacial interactions in building materials. The complexity of functional multiphase materials creates opportunities to further develop accurate force fields, including reactive force fields, and chemically realistic surface models, to enable materials discovery at a million times lower computational cost compared to quantum mechanical methods. The impact of modeling and simulation could further be increased by the advancement of a uniform simulation platform for organic and inorganic compounds across the periodic table and new simulation methods to evaluate system performance in silico.

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“…35 Part of these 6-member-rings react with epoxide and produce 5-member-rings at higher temperature during the 200°C post cure, with the remaining 6-member-rings act as cross-links in the network. 35 Moller et.al 36 studied the fracture nucleation in cross-linked epoxy networks through an analysis of dihedral angle activity, and the result showed that bond scission took place after significant plastic strain, principally at cross-link sites, and between phenyl rings in the bisphenol moiety over short strain intervals. Their theory was also confirmed through physical experiments performed by other researchers.…”

Section: Self-mending Mechanismmentioning

confidence: 99%

High service temperature, self-mendable thermosets networked by isocyanurate rings

Zhang

Julé

Sodano

2017

Polymer

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A new mending chemistry exhibiting stability at extreme temperatures and holding mechanical properties as well as mechanical stability comparable to widely used engineering plastics is reported here. This mendable thermoset polymer is synthesized using commodity reactants through the formation of a isocyanurate-oxazolidone network which exhibit a high service temperature as shown by their T g of 270°C and T d of 365°C. We demonstrate that this network polymer is repeatedly self-mendable in the presence of a macroscopic crack, yielding considerable recovery of the polymer's strength after thermal annealing. This self-mending behavior is derived from a high density of mechano-responsive isocyanurate rings which are introduced as cross-links in the network. After mechanically initiated cycloreversion, the recovery of isocyanurate rings in a solid state is thermally initiated. This research is the first demonstration of an isocyanurate ring as a repairing moiety. We developed a new class of intrinsic self-mendable polymers withstanding high temperatures, which will greatly impact the application of thermoset polymers in the field of structural laminates and electronics packaging.

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Simulation of Fracture Nucleation in Cross-Linked Polymer Networks

Cited by 33 publications

References 35 publications

Atomistic prediction of plane stress behavior of glassy thermosets

Atomistic prediction of plane stress behavior of glassy thermosets

Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities

High service temperature, self-mendable thermosets networked by isocyanurate rings

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