Application of molecular simulation technique to calculate structure and define deformation mechanisms of high-performance polymers

The molecular simulation technique was successsfully used to calculate structures of polyethylene, poly(p-phenylene terephtalamide) (PPTA) and poly(p-benzamide) (PBA). The calculated unit cell parameters compared favorably with experimental data. The simulated deformation behavior of PPTA is consistent with the expectations because strong specific hydrogen-bonded interactions dominate the stability of the three dimensional structure. The deformation mechanism of PBA in the single chain approximation was found to differ considerably from that in the full three dimensional model.