Atomistic Simulation of Graphene-Polyurethane Nanocomposite for Use in Ballistic Applications



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Exposure to high impact velocity is the principle limiting factor of material performance in ballistic applications for use in civilian and defense industries. Graphene has emerged as a material of scientific interest due to its exceptional mechanical and thermal properties. When incorporated appropriately in a polymer matrix, graphene can significantly improve properties of polymers at small loading, while preserving the integrity of the polymer. Graphene based polymer nanocomposites provide a novel approach for material design for ballistic applications. The reliability of graphene/polymer nanocomposites on end use applications depends on understanding the effect of structure-property relationship of nanocomposite.

A first approach to engineering nanocomposite for ballistic applications requires thorough understanding of physical properties change with incorporation of nanofillers in polymer matrix. One significant class of properties tremendously affected by inclusion of nanofiller is thermodynamic properties. Therefore, a first investigative study, we explore non-linear elastic behavior of graphene using first principle method, specifically Density-Functional Theory (DFT), and atomistic simulation. Using DFT, we calculated the equation of state (EOS) and elastic constants of graphene. The results are in agreement with experimental and other theoretical studies using DFT. However, accuracy of atomistic simulations is limited by empirical potentials. Nevertheless, general anisotropic, non-linear mechanical behavior of graphene is evident on both approaches.

Additionally we use molecular dynamics (MD) simulations to study effect of graphene nanofiller on thermo?mechanical properties of polyurethane. We have calculated thermodynamic, structural and mechanical properties of the amorphous polyurethane and its graphene nanocomposite. Our results show significant enhancement of thermal-mechanical properties. The final part of this dissertation, we used non-equilibrium molecular dynamics (NEMD) simulations to investigate dynamic response behavior of polyurethane and its graphene nanocomposite. Calculation of Hugoniot states of polyurethane agrees with experimental studies. However, a phase change phenomenon observed in experimental work was not visible in the present work. This is due to bond breaking and formation, which is a clear characterization of phase changes. Graphene-polyurethane nanocomposites demonstrate similar shock wave propagation illustrating characteristics of impeding shock wave when subjected to different particle velocities. This is due to graphene inducing stress concentrations in the composite, which may increase yield strength.