A particle‐continuum coupling method for multiscale simulations of viscoelastic–viscoplastic amorphous glassy polymers

Zhao, Wuyang; Steinmann, Paul; Pfaller, Sebastian

doi:10.1002/nme.6836

Cited by 12 publications

(17 citation statements)

References 44 publications

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“…Uniaxial deformation, being the simplest case of deformation, has been widely used to calculate mechanical properties like Young’s modulus and Poisson’s ratio numerically. ,,,,,, In order to check how well the fur extension holds up under a static external load, we perform comparable uniaxial tensile deformation simulations under conventional PBC MD and, with our multiscale MD-FE method, for furless cSBC, 16-fur, and dense fur systems.…”

Section: Resultsmentioning

confidence: 99%

“…The mismatch in axial strains has been solved by extending the coupling to nonlinear inelasticity with the viscoelastic-viscoplastic model, , as reported in ref . When we combine the findings of the present study with the updates of ref , we are confident that also the mismatch in lateral strains can be reduced significantly or even be canceled out.…”

Section: Resultsmentioning

confidence: 99%

“…Currently, linear elasticity is employed as a constitutive law, limiting our investigations to the elastic regime. However, an extension to inelasticity, allowing large deformations, has been recently implemented at the Capriccio Group (FAU) …”

Section: Simulation Methods and Model Systemmentioning

confidence: 99%

“…However, an extension to inelasticity, allowing large deformations, has been recently implemented at the Capriccio Group (FAU). 29 Bridging Domain: Anchor Points. The APs are virtual particles that confine the particle region and provide forces to the continuum.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In essence, the deformation is imposed in the continuum domain, and properties are calculated in the particle domain. We deform only up to a 4% strain because our elastic material model currently employed in FE confines us to the linear elastic regime; the implementation of an inelastic formulation is in progress 29 and will be integrated into this method soon.…”

Section: ■ Introductionmentioning

confidence: 99%

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Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

Jain

Ries

Pfaller

et al. 2022

J. Chem. Theory Comput.

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Atomistic-to-continuum coupling methods are used to unravel molecular mechanisms of polymers and polymer composites. These multiscale techniques advantageously combine the computational efficiency of continuum approaches while keeping the accuracy of particle-based methods. The Capriccio method [Pfaller et al. Comput. Methods Appl. Mech. Eng. 2013, 260, 109−129.] is a well-proven multiscale technique, which connects finite elements (FE) with molecular dynamics (MD) in a partitioned-domain approach. A vital aspect of these multiscale methods is to provide physically sound boundary conditions to the particle domain suppressing any interface effects at the domain boundary occurring due to the coupling. These interfacial coupling artifacts still pose a significant problem, especially for amorphous polymers due to their highly irregular microstructure. We solve this problem by extending the particle-continuum interface by a layer of passive atoms which move with the outer continuum, thereby providing the missing interactions with a surrounding polymer bulk to the inner particle region. This solution allows us to successfully reproduce structural and mechanical properties obtained under conventional periodic boundary conditions, like density, stress, Young's modulus, and Poisson's ratio. Furthermore, we demonstrate the application of a nonaffine deformation by means of a simple bending test. In general, our revised method provides a framework to apply complex deformations for molecular scientists, while it allows the engineering community to examine challenging phenomena such as fracture behavior at a molecular level.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Simulation Methods and Model Systemmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

Jain

Ries

Pfaller

et al. 2022

J. Chem. Theory Comput.

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Approximation‐based implicit integration algorithm for the Simo‐Miehe model of finite‐strain inelasticity

Shutov,

Ufimtsev

2024

Numerical Meth Engineering

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We propose a simple, efficient, and reliable procedure for implicit time stepping, regarding a special case of the viscoplasticity model proposed by Simo and Miehe (1992). The kinematics of this popular model is based on the multiplicative decomposition of the deformation gradient tensor, allowing for a combination of Newtonian viscosity and arbitrary isotropic hyperelasticity. The algorithm is based on approximation of precomputed solutions. Both Lagrangian and Eulerian versions of the algorithm with equivalent properties are available. The proposed numerical scheme is non‐iterative, unconditionally stable, and first order accurate. Moreover, the integration algorithm strictly preserves the inelastic incompressibility constraint, symmetry, positive definiteness, and w‐invariance. The accuracy of stress calculations is verified in a series of numerical tests, including non‐proportional loading and large strain increments. In terms of stress calculation accuracy, the proposed algorithm is equivalent to the implicit Euler method with strict inelastic incompressibility. The algorithm is implemented into MSC.MARC and a demonstration initial‐boundary value problem is solved.

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A particle‐continuum coupling method for amorphous polymers with multiple particle‐based domains

Huamani

Zhao

Pfaller

2023

Proc Appl Math and Mech

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This contribution presents a partitioned-domain particle-continuum coupling method for amorphous polymers with multiple particle-based domains. The coupling method treats the particle-based domains with molecular dynamics (MD) simulations and the continuum domain discretized by the Finite Element (FE) method. In the continuum domain, a viscoelasticviscoplastic (VE-VP) constitutive model derived from MD simulation results of the polymer at molecular resolution is employed. The effects of the minimum distances between the domains, the distribution and the number of the MD domains as well as the strain rates are studied under uniaxial tension. This method is a precursor for multiscale simulations of polymerbased nanocomposites (PNC).

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A particle‐continuum coupling method for multiscale simulations of viscoelastic–viscoplastic amorphous glassy polymers

Cited by 12 publications

References 44 publications

Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

Approximation‐based implicit integration algorithm for the Simo‐Miehe model of finite‐strain inelasticity

A particle‐continuum coupling method for amorphous polymers with multiple particle‐based domains

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