Kinetics of formation and thermal and mechanical properties of char obtained by ultra-high temperature pyrolysis of polyethylene via molecular dynamics simulations

Maxim A. Makeev, John W. Lawson, Deepak Srivastava

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

1 Scopus citations

Abstract

We report results of a molecular dynamics simulation study of the high-temperature pyrolysis of polyethylene (PE) and the mechanical and thermal properties of the resultant carbonaceous char. The microstructure of pyrolyzed PE samples was monitored during the simulation. Mechanical properties of the resultant char were studied for char samples with varied microstructure (average coordination number and ring-size distributions) to establish structure-property relationships between mechanical (thermal) response properties and microstructure. We found that this relationship can be established based upon the random network theory of amorphous media, if additional topological constraints due to rings are taken into account. Thermal conductivity of pyrolytic char is investigated for samples with different microstructures for a wide range of temperatures. Similar to the mechanical response, the thermal response properties are correlated to microstructure. It is shown that the behavior of the thermal conductivity can be well described by Einstein's heat transfer theory, if microstructure effecs are taken into account.

Original languageEnglish (US)
Title of host publicationTMS 2009 - 138th Annual Meeting and Exhibition - Supplemental Proceedings
Pages79-86
Number of pages8
StatePublished - 2009
EventTMS 2009 - 138th Annual Meeting and Exhibition - San Francisco, CA, United States
Duration: Feb 15 2009Feb 19 2009

Publication series

NameTMS Annual Meeting
Volume2

Other

OtherTMS 2009 - 138th Annual Meeting and Exhibition
CountryUnited States
CitySan Francisco, CA
Period2/15/092/19/09

Keywords

  • Atomistic simulations
  • Elastic properties
  • Pyrolytic char
  • Thermal conductivity

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