An Arlequin-based method to couple molecular dynamics and finite element simulations of amorphous polymers and nanocomposites

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

doi:10.1016/j.cma.2013.03.006

Cited by 51 publications

(91 citation statements)

References 36 publications

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“…The Capriccio method is a partitioned-domain technique and has been developed by the author and co-workers in recent years to couple Molecular Dynamics with a continuum-based Finite Element description. It is specifically designed for the simulation of amorphous polymers and has been published in its original form in 2013 [13]. In contrast to approaches like the Quasicontinuum method introduced by Tadmor et al in 1996 [19] or even earlier techniques like the FEAt modelling published by Kohlhoff et al in the early 1990s [9], the Capriccio method does not require a crystalline atomistic structure and uses a weak compatibility constraint between continuum and atomistic kinematics.…”

Section: The Capriccio Methodsmentioning

confidence: 99%

Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers

Pfaller

Kergaßner

Steinmann

2019

Multiscale Sci. Eng.

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In this paper, we thoroughly develop strategies to improve the Capriccio method, which is a very promising numerical tool for multiscale simulations of amorphous polymers and polymer composites. It is a coupling technique that uses a partitioneddomain approach to link regions of high resolution, i.e. at the atomistic or molecular level, with a surrounding continuum description. We discuss in detail the differences between the Capriccio method in its original implementation (Pfaller et al. in Comput Methods Appl Mech Eng 260:109-129, 2013) and the ideal case. Based on reference systems, we investigate the sources of these differences and provide strategies for optimisation. By means of numerical examples, we prove the suitability of our considerations and demonstrate significant reductions of the original differences. We conclude the paper with an overview of our current work in progress and prospective future activities.

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Section: The Capriccio Methodsmentioning

confidence: 99%

Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers

Pfaller

Kergaßner

Steinmann

2019

Multiscale Sci. Eng.

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“…A multi-inclusion model based on the homogenization and scale bridging methods described above has been used to construct a multi-inclusion model, and to investigate one mechanism more deeply, by combining the analysis at various scales [102]. There are many methods of analysis using a multi-inclusion model combining MD and FE, and a multiscale analysis model combining CG MD and FE, as in Pfaller et al [103], has also been studied. In addition, as in Alian et al [104], a methodology for analyzing polymer nanocomposites is also emerging through a multiscale model that combines density functional theory (DFT) and FE.…”

Section: Current Multiscale Modelsmentioning

confidence: 99%

Recent Studies on the Multiscale Analysis of Polymer Nanocomposites

Chung

Cho

2019

Multiscale Sci. Eng.

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Ever since several formations of polymer-based nanocomposites were reported, research on their modeling, characterization, and computerized analysis methodology has been extensively investigated to become a major academic field of advanced material science and technology. This paper mainly summarizes the multiscale computational analysis methodology for polymer nanocomposites. We also introduce various computational modeling approaches to characterizing the physical behavior of polymer nanocomposites, which are the molecular dynamics approach, and the continuum approach. Based on the various computational analyses, we summarize how the material properties and phenomenological behaviors of polymer nanocomposites were analyzed.

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“…It should be noted that these approaches are sequential, in the sense that they rely on an a priori characterization of interphase properties. Energy-based coupling techniques were alternatively developed in order to couple, in a concurrent manner, an atomistic description of the interphase with a finite element formulation (see [33] and the references therein, for instance).…”

Section: Introductionmentioning

confidence: 99%

Stochastic continuum modeling of random interphases from atomistic simulations. Application to a polymer nanocomposite

Guilleminot

Soize

2016

Computer Methods in Applied Mechanics and Engineering

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This paper is concerned with the probabilistic multiscale analysis of polymeric materials reinforced by nanoscopic fillers. More precisely, this work is devoted to the stochastic modeling and inverse identification of the random field associated with the elastic properties in the so-called interphase region. For illustration purposes, a prototypical polymer system reinforced by a Silica nanoscopic inclusion is considered. Molecular Dynamics (MD) simulations are first performed and used to characterize the conformational properties of the polymer chains in the neighborhood of the inclusion. It is shown that these chains are characterized by a specific tangential orientation which, together with the density profile and variations in chain mobility, allows for the geometric definition of the interphase region. Mechanical virtual testing is next completed on a set of initial configurations, hence providing a simulated database for model calibration. The results thus obtained are subsequently used to construct a random field model for the interphase stiffness. An inverse calibration procedure is finally proposed and relies on a stated equivalence between the apparent properties obtained from MD simulations and those computed by numerical homogenization in the continuum mechanics formulation. The interphase elasticity random field is seen to exhibit nonnegligible fluctuations, and the estimates of parameters related to spatial correlation are shown to be consistent with characteristic lengths of the atomistic model, such as the interphase thickness.

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An Arlequin-based method to couple molecular dynamics and finite element simulations of amorphous polymers and nanocomposites

Cited by 51 publications

References 36 publications

Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers

Optimisation of the Capriccio Method to Couple Particle- and Continuum-Based Simulations of Polymers

Recent Studies on the Multiscale Analysis of Polymer Nanocomposites

Stochastic continuum modeling of random interphases from atomistic simulations. Application to a polymer nanocomposite

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