Study of the mechanical properties of kevlar fibril using molecular dynamics simulations

Sanjib C. Chowdhury, Bazle Z.Gama Haque, Adri C.T. Van Duin, Travis A. Bogetti, John W. Gillespie

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations

Abstract

Tension and compression tests in three principle directions of the Kevlar fibril model have been conducted to determine the anisotropic elastic and strength properties of Kevlar. All-atom classical molecular dynamics method have been used to determine the Kevlar properties. Kevlar model is prepared from the known crystalline lattice. Reactive force field ReaxFF is used to model the atomic interactions. In ReaxFF, intra-chain bonded interaction will be modelled by covalent bond while inter-chain non-bonded interactions are modeled by hydrogen bonds, vdW and coulombic interactions. To check the topology defect effects, model with 5% defective chains are considered. Elastic properties obtained for the perfect model (i.e., model without any defective chain) are comparable with literature values. Presence of chain defects has effects on the strength properties of Kevlar.

Original languageEnglish (US)
Title of host publicationSAMPE Baltimore 2015 Conference and Exhibition
PublisherSoc. for the Advancement of Material and Process Engineering
ISBN (Electronic)9781934551196
StatePublished - Jan 1 2015
EventSAMPE Baltimore 2015 Conference and Exhibition - Baltimore, United States
Duration: May 18 2015May 21 2015

Publication series

NameInternational SAMPE Technical Conference
Volume2015-January

Other

OtherSAMPE Baltimore 2015 Conference and Exhibition
CountryUnited States
CityBaltimore
Period5/18/155/21/15

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)

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  • Cite this

    Chowdhury, S. C., Haque, B. Z. G., Van Duin, A. C. T., Bogetti, T. A., & Gillespie, J. W. (2015). Study of the mechanical properties of kevlar fibril using molecular dynamics simulations. In SAMPE Baltimore 2015 Conference and Exhibition (International SAMPE Technical Conference; Vol. 2015-January). Soc. for the Advancement of Material and Process Engineering.