To progress in creating new and innovative materials, a fundamental understanding of how a material behaves under certain conditions is required. While the need for experimentation of new and developed materials will never be replaced, it is sometimes difficult to make and test new composite materials. Computational modeling allows for an excellent tool in analyzing materials by making predictions on how the material will behave under certain conditions. Molecular dynamics (MD) is a method of simulation the physical movements of atoms and molecules and their interactions with each other. This type of modelling is a very useful tool to analyze the complex behavior of polymers. This project has developed a MD simulation modeling poly (vinylidene fluoride) (PVDF) with alumina nano-particles. This research was broken into two different parts; validation of MD simulation and predictive studies. First, validation of modeling the polymer PVDF was conducted by comparing with experimental reported properties; density and thermal expansion. Thermal expansion studies were done from room temperature, 20°C, to 100°C in increments of 10°C. This model further simulates the effects of having alumina particles with PVDF and perform viscosity studies. After the validation of the MD simulation, viscosity studies were performed at 190°C to simulate similar conditions when the polymer is extruded. The alumina concentration within the simulation varied from 15 to 30 weight percent. This range was chosen based on the experimental studies that are performed. The viscosity values predicted in the MD simulation were then compared to experimental values to analyze the validity of the simulation. Results on the density and the thermal expansion of PVDF with alumina nano-particles are also reported. This research is to establish a fundamental framework to then model other additives with PVDF to predict material properties and inform future composite development.

Modeling of PVDF-alumina composites; atomistic simulations for predicting material properties

255th National Meeting (2018)

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