Molecular-level computational investigation of mechanical transverse behavior of p -phenylene terephthalamide (PPTA) fibers
Multidiscipline Modeling in Materials and Structures
ISSN: 1573-6105
Article publication date: 18 November 2013
Abstract
Purpose
A series of all-atom molecular-level computational analyses is carried out in order to investigate mechanical transverse (and longitudinal) elastic stiffness and strength of p-phenylene terephthalamide (PPTA) fibrils/fibers and the effect various microstructural/topological defects have on this behavior. The paper aims to discuss these issues.
Design/methodology/approach
To construct various defects within the molecular-level model, the relevant open-literature experimental and computational results were utilized, while the concentration of defects was set to the values generally encountered under “prototypical” polymer synthesis and fiber fabrication conditions.
Findings
The results obtained revealed: a stochastic character of the PPTA fibril/fiber strength properties; a high level of sensitivity of the PPTA fibril/fiber mechanical properties to the presence, number density, clustering and potency of defects; and a reasonably good agreement between the predicted and the measured mechanical properties.
Originality/value
When quantifying the effect of crystallographic/morphological defects on the mechanical transverse behavior of PPTA fibrils, the stochastic nature of the size/potency of these defects was taken into account.
Keywords
Citation
Grujicic, M., Ramaswami, S., Snipes, J., Yavari, R., Lickfield, G., Yen, C.-F. and Cheeseman, B. (2013), "Molecular-level computational investigation of mechanical transverse behavior of
Publisher
:Emerald Group Publishing Limited
Copyright © 2013, Emerald Group Publishing Limited