A Computational Approach for Linking Molecular Dynamics to Finite Element Simulation of Polymer Chains in Polyethylene Fibers
SC Chowdhury and J Staniszewski and EM Martz and RH Ganesh and S Sockalingam and BZ Haque and TA Bogetti and JW Gillespie, PROCEEDINGS OF THE AMERICAN SOCIETY FOR COMPOSITES: THIRTIETH TECHNICAL CONFERENCE, 2513-2527 (2015).
In this paper, an approach for transferring the complex interactions of polyethylene fibrils from molecular dynamics (MD) simulations to finite element (FE) modeling is developed. Simulations of intermolecular interactions using an all-atom MD model with the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential are used to calibrate the force descriptions of surface-based interactions in an equivalently configured finite element simulation. The anisotropic material description of the finite element fibril is derived from MD simulations of crystalline polyethylene subjected to mechanical tension, compression, and shear in all directions. Fibril pull-out simulations are conducted in both MD and FE domains to determine the inter-fibril, surface-based Lennard-Jones interaction parameters for the continuum fibril model. This approach will help elucidate the complex interaction forces that exist at the atomistic level and ultimately enable scale- bridging towards the micro-and macro-fibril length scales.
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