Molecular Structure of Amorphous Bisphenol-A Polycarbonate

Abstract

A detailed atomistic molecular mechanics model has been developed for the polycarbonate of bisphenol-A (PC) and is employed here to generate dense (glassy) microstructures. The resulting microstructures are being used to investigate the inelastic behavior of PC. The phenylenering flip is a feature of PC which has been widely studied using various NMR techniques. It is the simplest of inelastic processes and is amenable for simulation and study. The energy barrier to the ring flip has been obtained using the minimized structures, and the calculated mean energy barrier is 10.4 (+ or - 6.0) Kcal/ mole. This value agrees very well with the NMR results that have been reported. Keywords: Ring rotations, Computerized simulation.

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Document Details

Document Type
Technical Report
Publication Date
May 29, 1989
Accession Number
ADA208853

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  • Ali S. Argon
  • Michelle Hutnik
  • Ulrich W. Suter

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  • Massachusetts Institute of Technology

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