title: Theoretical studies of hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers.
abstract: We present 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). Molecular-dynamics simulations are carried out using a quantum mechanics/molecular mechanics (QM/MM) interaction potential that uses a high quality semiempirical Hamiltonian for the QM part and the MM3 force field for the MM part. A variety of products coming from reaction are identified, including H abstraction to generate OH, O atom addition to the SAM with subsequent elimination of H atoms, and direct C-C breakage. The 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. Reaction probabilities, product energy, and angular distributions are examined to gain insight on polymer erosion in low Earth orbit conditions and on fundamentals of inelastic and reactive hyperthermal gas-surface interactions.
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113, USA.
authors.forename: Diego
authors.initials: D
authors.lastname: Troya
authors.forename: George C
authors.initials: GC
authors.lastname: Schatz