Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Dooman Akbarian, Karthik Ganeshan, W. H.Hunter Woodward, Jonathan Moore, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Cross-linked polyethylene (XLPE) has been recognized as an outstanding insulator for high-voltage power cables due to its favorable structural integrity at high temperature, low moisture sensitivity, chemical resistance, and low rates of failure due to aging. However, the roles of by-products and amorphous regions generated during the XLPE production are not clearly known at the atomistic scale. In this study, we present an eReaxFF-based molecular dynamics simulation framework with an explicit electron description verified against density functional theory data to investigate the roles of XLPE by-products and processing variables such as density and voids on the time to dielectric breakdown (TDDB) of polyethylene (PE). Our simulation results indicate that an increase in density of PE increases the TDDB; however, adding a by-product with positive electron affinity such as acetophenone can reduce the TDDB. Furthermore, during the electrical breakdown in PE, electrons tend to migrate through voids when transferring from the anode to cathode. In comparison with neutral acetophenone, we find that the acetophenone radical anion can significantly reduce the energy barrier and the reaction energy of secondary chemical reactions.

Original languageEnglish (US)
Article number024904
JournalJournal of Chemical Physics
Issue number2
StatePublished - Jan 14 2021

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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