Theoretical studies of hyperthermal O( 3P) collisions with hydrocarbon self-assembled monolayers

Diego Troya, George C Schatz

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

A dynamics study of inelastic and reactive scattering processes in collisions of hyperthermal (5 eV) O( 3P) atoms with a hydrocarbon self-assembled monolayer (SAM) was analyzed. Molecular dynamics simulations were carried out using a quantum mechanics/molecular mechanics (QM/MM) interaction potential. It was shown that C-C breakage mechanism provides a pathway for significant surface mass loss in single reactive events whereas the O addition-H elimination channel leads to surface oxidation. To gain insight on polymer erosion in low Earth orbit conditions and on fundamentals of inelastic and reactive hyperthermal gas-surface interactions, reaction probabilities, product energy and angular distributions were examined.

Original languageEnglish
Pages (from-to)7696-7707
Number of pages12
JournalJournal of Chemical Physics
Volume120
Issue number16
DOIs
Publication statusPublished - Apr 22 2004

Fingerprint

Self assembled monolayers
Hydrocarbons
hydrocarbons
collisions
low Earth orbits
surface reactions
erosion
quantum mechanics
elimination
energy distribution
inelastic scattering
Molecular mechanics
angular distribution
Angular distribution
Quantum theory
molecular dynamics
oxidation
Molecular dynamics
Erosion
Polymers

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical studies of hyperthermal O( 3P) collisions with hydrocarbon self-assembled monolayers. / Troya, Diego; Schatz, George C.

In: Journal of Chemical Physics, Vol. 120, No. 16, 22.04.2004, p. 7696-7707.

Research output: Contribution to journalArticle

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