An Atomistic Model of the Amorphous Glassy Polycarbonate of 4,4'- Isopropyledediphenol
Interim technical rept. no. 30, 1990-1991,
MASSACHUSETTS INST OF TECH CAMBRIDGE
Pagination or Media Count:
A detailed static atomistic model of the dense, glassy polycarbonate of 4,4-isopropylidenediphenol bisphenol-A polycarbonate, PC is simulated using a well established technique that previously proved successful for simple vinyl polymers. Initial chain conformations, which are generated using a Monte Carlo technique including periodic continuation conditions, are relaxed using a potential energy minimization. Two sizes of microstructures at densities of 1. 20 gcm3 were obtained, one with cube edge length of 18 angstrom and the other with an edge length of 30 angstrom. Detailed analysis of the minimized structures indicate intermolecular packing influences create a large variation of chain conformations 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.