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

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

Sep 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003esasp.540..121t&link_type=abstract

In: Proceedings of the 9th International Symposium on Materials in a Space Environment, 16-20 June 2003, Noordwijk, The Netherla

Computer Science

3

Qm/Mm Model, Hyperthermal O(3P), C-C Breakage

Scientific paper

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.

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