Using all-atom molecular dynamics simulation, we predict the structure of polymers that have been predicted to have high energy density by density functional theory. We employ a general method to discover stable crystalline polymer states to investigate a wide variety of polymers.  We report the trends relating the polymer building blocks to the bulk morphology. We also relate the trends in structure to those of the dielectric constant and loss as calculated through the simulations.

Structure and properties of new polymeric dielectrics

246th National Meeting (2013)

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