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

Rutledge, GC; Suter, UW; Papaspyrides, CD

dc.contributor.author	Rutledge, GC	en
dc.contributor.author	Suter, UW	en
dc.contributor.author	Papaspyrides, CD	en
dc.date.accessioned	2014-03-01T01:08:15Z
dc.date.available	2014-03-01T01:08:15Z
dc.date.issued	1991	en
dc.identifier.issn	0024-9297	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/10369
dc.subject	Polymorphism	en
dc.subject.classification	Polymer Science	en
dc.subject.other	Crystallography - Mathematical Models	en
dc.subject.other	Crystals - Atomic Structure	en
dc.subject.other	X-Rays - Diffraction	en
dc.subject.other	Polymorphism	en
dc.subject.other	Pseudocrystalline Polymers	en
dc.subject.other	Rigid Rod Aramids	en
dc.subject.other	Polyamides	en
dc.title	Analysis of structure and polymorphism in poly(p-phenyleneterephthalamide) through correlation of simulation and experiment	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/ma00008a034	en
heal.identifier.secondary	http://dx.doi.org/10.1021/ma00008a034	en
heal.language	English	en
heal.publicationDate	1991	en
heal.abstract	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
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Macromolecules	en
dc.identifier.doi	10.1021/ma00008a034	en
dc.identifier.isi	ISI:A1991FG75000034	en
dc.identifier.volume	24	en
dc.identifier.issue	8	en
dc.identifier.spage	1934	en
dc.identifier.epage	1943	en