Atomic detail simulation studies of unsubstituted and substituted poly(p-phenylene terephthalate)s

@inproceedings{Launne2000AtomicDS,
  title={Atomic detail simulation studies of unsubstituted and substituted poly(p-phenylene terephthalate)s},
  author={Tiina Launne and Igor Neelov and Franciska Sundholm},
  year={2000}
}
Results of computer simulations of poly(p-phenylene terephthalate) (PPT) and 1,4-phenylene-2-octyloxy terephthalate (PTA8) are presented. The structures obtained from the NPT dynamics simulations were studied and compared at an atomistic level, at four different temperatures: 300, 450, 575 and 625 K. The side chains of PTA8 force the aromatic units into a planar orientation instead of the staggered structure of PPT. The planar orientation causes the decreasing of the strong non-bonded… CONTINUE READING