Analysis of structure and polymorphism in poly(p-phenyleneterephthalamide) through correlation of simulation and experiment

 
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1991 (EN)
Analysis of structure and polymorphism in poly(p-phenyleneterephthalamide) through correlation of simulation and experiment (EN)

Suter, UW (EN)
Rutledge, GC (EN)
Papaspyrides, CD (EN)

N/A (EN)

The study of microstructure in the rigid-rod aramid poly(p-phenyleneterephthalamide) (PPTA) is augmented through the correlation of experimentally determined X-ray diffraction patterns with results from an atomistic model designed to simulate pseudocrystalline polymeric materials. Aspects of fiber spinning and X-ray analysis of experimental fibers are presented for comparison with predicted diffraction patterns made possible by atomistic simulation of PPTA. The predicted patterns are derived from PPTA structures having minimum potential energy. The polymorphic nature of the solid-state structure of PPTA is supported by both calculations and experimental X-ray scattering. In comparison with deduced crystal structures reported in the literature, the simulations suggest a low-energy structure readily identified with modification I, also witnessed in the annealed fiber data. The occurrence of modification II is consistent in part with the prediction of several closely related but distinguishable polymorphs having alternate packings of sheets of hydrogen-bonded chains. © 1991 American Chemical Society. (EN)

journalArticle

Crystals - Atomic Structure (EN)
Polyamides (EN)
Crystallography - Mathematical Models (EN)
X-Rays - Diffraction (EN)
Pseudocrystalline Polymers (EN)
Rigid Rod Aramids (EN)
Polymorphism (EN)

Εθνικό Μετσόβιο Πολυτεχνείο (EL)
National Technical University of Athens (EN)

Macromolecules (EN)

1991


AMER CHEMICAL SOC (EN)



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