Uniaxial deformation of polystyrene–silica nanocomposites studied by hybrid molecular dynamics–finite element simulations

Liu, Shengyuan; Pfaller, Sebastian; Rahimi, Mohammad; Possart, Gunnar; Steinmann, Paul; Böhm, Michael; Müller‐Plathe, Florian

doi:10.1016/j.commatsci.2016.11.031

Cited by 19 publications

(23 citation statements)

References 79 publications

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“…These interphase layers are denoted from IP1 (blue) next to the bulk polymer to IP4 (red) at the particle surface. The thickness of each of these layers is chosen as 0.5 nm, adding up to an overall interphase thickness of 2 nm, which is in line with results from Ndoro et al [84], Riccardi et al [85], and Liu et al [86], who reported disturbed structural properties of the polymer for only the first two nanometers away from the nanoparticle surface. Finer discretizations of the interphase with more layers, i.e.…”

Section: Fe Models and Parameter Optimization Proceduresmentioning

confidence: 87%

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites

Ries

Possart

Steinmann

et al. 2021

International Journal of Mechanical Sciences

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This contribution introduces an unconventional procedure to characterize spatial profiles of elastic and inelastic properties inside polymer interphases around nanoparticles. Interphases denote those regions in the polymer matrix whose mechanical properties are influenced by the filler surfaces and thus deviate from the bulk properties. They are of particular relevance in case of nano-sized filler particles with a comparatively large surface-to-volume ratio and hence can explain the frequent observation that the overall properties of polymer nanocomposites cannot be determined by classical mixing rules, which only consider the behavior of the individual constituents. Interphase characterization for nanocomposites poses hardly solvable challenges to the experimenter and is still an unsolved problem in many cases. Instead of real experiments, we perform pseudo experiments using our recently developed Capriccio method, which is an MD-FE domain-decomposition tool specifically designed for amorphous polymers. These pseudo-experimental data then serve as input for a typical inverse parameter identification. With this procedure, spatially varying mechanical properties inside the polymer are, for the first time, translated into intuitively understandable profiles of continuum mechanical parameters. As a model material, we employ silica-enforced polystyrene, for which our procedure reveals exponential saturation profiles for Young's modulus and the yield stress inside the interphase, where the former takes about seven times the bulk value at the particle surface and the latter roughly triples. Interestingly, hardening coefficient and Poisson's ratio of the polymer remain nearly constant inside the interphase. Besides gaining insight into the constitutive influence of filler particles, these unexpected and intriguing results also offer interesting explanatory options for the failure behavior of polymer nanocomposites.

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Section: Fe Models and Parameter Optimization Proceduresmentioning

confidence: 87%

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites

Ries

Possart

Steinmann

et al. 2021

International Journal of Mechanical Sciences

Self Cite

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“…This kind of methods bases on the Arlequin approach introduced by Ben Dhia [6,7,8] and allows to model amorphous polymer systems concurrently. Inspired by this, Pfaller et al [9] proposed the Capriccio method and proved it [10,11] to be a well-suited approach for polymers.…”

Section: Introduction and Outlinementioning

confidence: 99%

Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws

et al. 2019

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In this contribution, we present a characterization methodology to obtain pseudo experimental deformation data from CG MD simulations of polymers as an inevitable prerequisite to choose and calibrate continuum mechanical constitutive laws. Without restriction of generality, we employ a well established CG model of atactic polystyrene as exemplary model system and simulate its mechanical behavior under various uniaxial tension and compression load cases. To demonstrate the applicability of the obtained data, we exemplarily calibrate a viscoelastic continuum mechanical constitutive law. We conclude our contribution by a thorough discussion of the findings obtained in the numerical pseudo experiments and give an outline of subsequent research activities. Thus, this work contributes to the field of multiscale simulation methods and adds a specific application to the body of knowledge of CG MD simulations.

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“…Computational studies of mixtures of polymers and nanoparticles have been reported . Most of them are concerned with the mechanical properties of elastomers with added nanoparticles, that is, the mixtures of linear polymers and nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

“…Most of them are concerned with the mechanical properties of elastomers with added nanoparticles, that is, the mixtures of linear polymers and nanoparticles. These studies have shown the reinforcement of nanocomposite materials with the aggregations of nanoparticles, the enhanced stiffening effect with increasing interfacial area between nanoparticles and polymer matrices, the change of polymer structures in the vicinity of nanoparticles, the decline in polymer motions, and the relation between the interactions and the fracture behavior . Polymer networks with attractive particles have been also studied by computer simulations in order to elucidate the characteristic properties of polymer gels such as the swelling behavior of polymer gels, cross‐linked structures, and diffusive properties .…”

Section: Introductionmentioning

confidence: 99%

Effects of Added Physical Cross‐Linkers on Mechanical Properties of Polymer Networks

Furuya

Yamamoto

Koga

2018

Macro Theory & Simulations

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The effects of added physical cross‐linkers on the mechanical properties of polymer networks are studied by a computer simulation and a theoretical calculation. The physical cross‐linkers are modeled with small attractive particles and are adsorbed on the networks. The particle adsorption on the networks serves as sacrificial bonds and enhances the mechanical strength and the extensibility of the networks. The subchains of the networks change the conformation from collapsed states to expanded states with increasing particle content. This conformational change leads the non‐monotonic behavior of the mechanical properties of the networks. If the deformation rate is less than the inverse of the lifetime of the adsorption, the stress shows a relaxation with the conformational change of the subchains and the restructuring of inter‐subchain physical bonds via particle adsorption. In contrast, if the deformation rate is fast, the networks are deformed before the structural change, and show higher mechanical strengths.

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Uniaxial deformation of polystyrene–silica nanocomposites studied by hybrid molecular dynamics–finite element simulations

Cited by 19 publications

References 79 publications

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites

A coupled MD-FE methodology to characterize mechanical interphases in polymeric nanocomposites

Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws

Effects of Added Physical Cross‐Linkers on Mechanical Properties of Polymer Networks

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