Investigating the mechanical properties of aluminum and epoxy polymer using molecular dynamics simulations

Pratt, Douglas R. (2020) Investigating the mechanical properties of aluminum and epoxy polymer using molecular dynamics simulations. Masters thesis, Memorial University of Newfoundland.

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Abstract

Molecular Dynamics simulations were used to recreate mechanical testing procedures and to predict the mechanical properties of aluminum and epoxy polymers. In the first study, a procedure for performing nanoindentation on single crystal FCC aluminum was designed and used to test which available force field and parameter sets were best suited for accurately predicting the elastic modulus. The modulus was calculated from the generated force-displacement curve using Oliver & Pharr as well as Hertz indentation theory. The results were compared to literature data of single crystal aluminum and concluded the Embedded-Atom Method force field was the most accurate parameter model. The second study used Molecular Dynamics to simulate the curing of epoxy resins with a hardener to compare the effect of crosslinking reaction completion on the polymer’s predicted mechanical properties obtained from a uniaxial tensile test. Results were compared to experimental results of the same epoxy polymer. The work concluded that the cure rate had a significant influence on the elastic modulus and density, while little effect on Poisson’s ratio.

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