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Fracture Simulation in Polymer Nanocomposites Using Molecular Dynamics

SAMIT ROY, TANVIR SOHAIL

Abstract


The objective of this paper is to (a) investigate the validity of application of continuum-based linear elastic fracture mechanics (LEFM) methodology, which is often employed by researchers to model fracture processes at the “discrete” atomic scale, and (b) to study the effect of nanographene platelet size on the rupture strength of an edge-cracked polymer block. The material selected for this study is EPON 862 epoxy polymer with 85% cross-link density. Further, an atomistic J-integral is implemented as a nano-scale fracture metric to investigate flaw-tolerance at the nanoscale reported by many researchers, and to develop a methodology to predict the initiation fracture toughness of the material. For this purpose, a bond-order based potential (ReaxFF) available in LAMMPS , a molecular dynamics (MD) software, is utilized. Predictions obtained using the atomistic J-integral are compared with LEFM predictions for the case of a cross-linked epoxy polymer block with a center-crack under uniform far-field loading. Significant deviations from LEFM for crack-lengths below a certain critical crack-length threshold are observed. Further, far-field stress vs. strain plots are obtained for an edge-cracked epoxy polymer block with a single 14 nm graphene nanoplatelet embedded ahead of the crack tip and it is compared with stress vs. strain plot obtained for the same epoxy block with two 7 nm graphene nanoplatelets embedded ahead of the crack tip to study platelet size effect. Significant size effect was observed as shown in the results.


DOI
10.12783/asc36/35857

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References


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