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Molecular-level computational investigation of mechanical transverse behavior of p-phenylene terephthalamide (PPTA) fibers

Mica Grujicic (Department of Mechanical Engineering, Clemson University, Clemson, South Carolina, USA)
Subrahmanian Ramaswami (Department of Mechanical Engineering, Clemson University, Clemson, South Carolina, USA)
Jennifer Snipes (Department of Mechanical Engineering, Clemson University, Clemson, South Carolina, USA)
Ramin Yavari (Department of Mechanical Engineering, Clemson University, Clemson, South Carolina, USA)
Gary Lickfield (Department of Materials Science, Clemson University, Clemson, South Carolina, USA)
Chian-Fong Yen (Army Research Laboratory, Weapons and Materials Research Department, Aberdeen, Maryland, USA)
Bryan Cheeseman (Department of Mechanical Engineering, Clemson University, Clemson, South Carolina, USA)

Multidiscipline Modeling in Materials and Structures

ISSN: 1573-6105

Article publication date: 18 November 2013

574

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 p-phenylene terephthalamide (PPTA) fibers", Multidiscipline Modeling in Materials and Structures, Vol. 9 No. 4, pp. 462-498. https://doi.org/10.1108/MMMS-11-2012-0018

Publisher

:

Emerald Group Publishing Limited

Copyright © 2013, Emerald Group Publishing Limited

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