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

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.

Automated summary

This paper presents a partitioned-domain method for multiscale simulations of inelastic amorphous polymers under isothermal conditions, coupling a particle domain and a continuum domain. A viscoelastic-viscoplastic constitutive model and temporal coupling scheme are used to capture the inelastic properties of the polymer. The study discusses the influence of time-related parameters on computational cost and accuracy, showcasing the method's capabilities for simulating the mechanical behavior of polymers under different loading conditions.