A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers

Diego Troya*, George C Schatz

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

4 Scopus citations


We present a quantum mechanics / molecular mechanics (QM/MM) model designed to describe the interaction of O(3P) with hydrocarbon self-assembled monolayers (SAM). Molecular dynamics calculations are carried out for this system to model polymer erosion on the surfaces of spacecraft in low Earth orbit (LEO). A variety of products are identified, including O atom addition to the SAM and direct C-C breakage, both of which occur without intersystem crossing from the initial triplet to an intermediate singlet state. The C-C breakage mechanism provides a pathway for mass loss in single reactive events.

Original languageEnglish (US)
Pages (from-to)121-128
Number of pages8
JournalEuropean Space Agency, (Special Publication) ESA SP
Issue number540
StatePublished - Oct 1 2003
EventProceedings of the 9th International Symposium on Materials in a Space Environment - Noordwijk, Netherlands
Duration: Jun 16 2003Jun 20 2003


  • C-C breakage
  • Hyperthermal O(P)
  • QM/MM model

ASJC Scopus subject areas

  • Aerospace Engineering
  • Space and Planetary Science


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