Xuejuan Li, Dan Wang, Tareq Saeed

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In this paper, a multi-scale coupling mathematical model is suggested for simulating the polymer filling process in the weld line region on a micro scale. The model considers two aspects: one is the coupling model based on stresses in the whole cavity region; the other is the multi-scale coupling model of continuum mechanics (CM) and the molecular dynamics (MD) in a weldline region. A weak variational formulation is constructed for the finite element method (FEM), which is coupled with the Verlet algorithm based on the domain decomposition technique. Meanwhile, an overlap region is designed so that the FEM and the MD simulations are consistent with each other. The molecular backbone orientation of the whole cavity is illustrated and the position of the weld line is determined by the characteristics of the molecular backbone orientation. Finally, the properties of the polymer chain in the weld line region are studied conformationally and dynamically. The conformational changes and movement process elucidate that the polymer chains undertake stretching, entangling and orientating. Moreover, the effect of the number of chains and melt temperature on the spatial properties of chain conformation are investigated.


Multi-scale method, Weld line, VMS-FEM, MD, Domain decomposition

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