In this contribution, we present a partitioned‐domain method coupling a particle domain and a continuum domain for multiscale simulations of inelastic amorphous polymers under isothermal conditions. In the continuum domain, a viscoelastic–viscoplastic constitutive model calibrated from previous molecular dynamics (MD) simulations is employed to capture the inelastic properties of the polymer. Due to the material's rate‐dependence, a temporal coupling scheme is introduced. The influence of the time‐related parameters on the computational cost and accuracy is discussed. With appropriate parameters, multiscale simulations of glassy polystyrene under various loading conditions are implemented to showcase the method's capabilities to capture the mechanical behavior of polymers with different strain rates and with non‐affine deformations of the MD domain.
In this contribution we present an extension of the multiscale Capriccio method towards inelasticity. This enables coupled simulations of a particle domain embedded into a continuum with particular focus on polymer systems. Starting from the method's initial implementation of pure elasticity, we substitute the nonlinear elastic continuum constitutive law by a recently developed viscoelastic-viscoplastic one which is able to capture the mechanical behaviour of the particle system in a much larger strain range. Furthermore, we discuss numerical aspects like the choice of time steps and iteration numbers.
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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