Abstract
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 language | English (US) |
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Pages (from-to) | 121-128 |
Number of pages | 8 |
Journal | European Space Agency, (Special Publication) ESA SP |
Issue number | 540 |
State | Published - Oct 1 2003 |
Event | Proceedings of the 9th International Symposium on Materials in a Space Environment - Noordwijk, Netherlands Duration: Jun 16 2003 → Jun 20 2003 |
Keywords
- C-C breakage
- Hyperthermal O(P)
- QM/MM model
ASJC Scopus subject areas
- Aerospace Engineering
- Space and Planetary Science