The creation of tools to assist in designing new polymer nanocomposite materials with specialized dielectric properties was accomplished using a combination of QM methods and scale-bridging heuristics connecting atomistic to macroscale physics-based models.  <br/> <br/>Predicting the dielectric properties of high energy-density nanocomposite materials requires a useful model of the electron trapping and mobility. This work investigates the electron trapping phenomenon at interfacial regions of nano-composites, nanoparticle surface and polymeric bulk through the evaluation of the electronic structure at the interface. At these interfacial regions, under-coordinated atoms lead to unoccupied and/or occupied states that effect electron mobility by way of deep and shallow electron traps. Working with α-Quartz Silica, local density of state calculations are preformed to observe the changes to band structures that occur when traversing from the fully coordinated system to the under-coordinated system or functionalization, which are believed to produce deeper electron traps.<br/>

Multiscale design of polymer nanocomposite dielectric materials:  Electron traps in interphase regions

255th National Meeting (2018)

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