Rational Design of Novel Transparent Ballistic Polymers

Molecular modeling for drug design is a resonably mature science, but the techniques have not yet been applied to most other areas of polymer design. In order to develop transparent ploymers with greater protection against ballistic impact, we will develop a modeling protocal for bisphenol-A-polycarbonate (PC), polymethylmethacrylate (PMMA) and Astrel 360 ploysulfone (PES) utilizing semiempirical molecular orbital and molecular mechanics calculations of model systems and molecular dynamics of amorphous polymers. Modeling results of different polymers and of the same polymers under different conditions will be compared with each other and with experimental data to determine what structural elements of PC give it it's unique ballistic properties. Structure property relationship analysis using the newly available software package QSPR-Polymer will allow pre-modeling screening of hundreds of derivatives based on PC, PMMA and PES. Promising QSPR candidates will be cycled through the modeling protocal in order to enhance our understanding and hypotheses, which will ultimately lead to the proposal of new transparent polymers with significantly improved ballistic performance.