Quasi-Static Modeling of Chain-Dynamics in the Amorphous Glassy Polycarbonate of 4,4'-Isopropyledenediphenol
Abstract
A detailed static atomistic model of the defense, glassy polycarbonate of 4,4'-isopropylidenediphenol ('bisphenol-A polycarbonate', PC) is used for a quasi-static simulation of localized motions. These motions include the phenylene ring 'flip', conformational changes of the carbonate group, and cooperative main chain motion. The frequency distributions for both simulated motions cover several orders of magnitude. The average energy barrier to phenylene ring 'flip' is calculated as 10.4 kcal/mol. No significant reorientation of the ring axis was observed in the simulations, with 90% of the axes changing less than 15. A slight main chain motion was found superimposed upon the ring 'flip' and the carbonate group conformational changes.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 31, 1991
- Accession Number
- ADA237289
Entities
People
- A. S. Argon
- H. Hutnik
- U. W. Suter
Organizations
- Massachusetts Institute of Technology