A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Behrouz Arash, Barend J. Thijsse, Alessandro Pecenko, Angelo Simone

Research output: Contribution to conferenceAbstractScientific

Abstract

We perform reactive molecular dynamics simulations to investigate the mechanism of chemical aging of polyamide polymers by means of hydrolysis in an acidic solution at high temperature. The molecular dynamics approach is based on the ReaxFF reactive force field. The role of temperature and pH of the acidic solution on the degradation rate of polyamide polymers is studied at the nanometer scale. The simulation results show that higher temperatures and acidic condition eventuate in the breaking of more bonds within the backbone of polymer chains.

Original languageEnglish
Number of pages1
Publication statusPublished - 2016
Event17th European Conference on Composite Materials, ECCM 2016 - Munich, Germany
Duration: 26 Jun 201630 Jun 2016
Conference number: 17
http://www.eccm17.org/

Conference

Conference17th European Conference on Composite Materials, ECCM 2016
Abbreviated titleECCM 2016
CountryGermany
CityMunich
Period26/06/1630/06/16
Internet address

Keywords

  • Degradation
  • Hydrolysis
  • Polymer matrix materials
  • Reactive molecular simulations

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