A detailed static atomistic model of the dense, glassy polycarbonate of 4,4′-isopropylidenediphenol (Bisphenol A polycarbonate (PC)) is simulated by using a well-established technique that previously proved successful for simple vinyl polymers. Initial chain conformations, which are generated by a Monte Carlo technique including periodic continuation conditions, are “relaxed” using a potential energy minimization. Two sizes of microstructures at densities of 1.20 g/cm3 were obtained, one with a cube edge length of 18 A and the other with an edge length of 30 A. Detailed analysis of the minimized structures indicates that intermolecular packing effects create a large variation of chain conformations that are different from the purely intramolecular ground states but that it is the intramolecular energy contributions that determine which combinations can or cannot occur. The systems are amorphous, exhibiting random coil behavior, with some weak intermolecular correlations that exist on a very small scale.
All Science Journal Classification (ASJC) codes
- Organic Chemistry
- Polymers and Plastics
- Inorganic Chemistry
- Materials Chemistry