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Ion Beam Damage of Polymer Surfaces: Insights from Molecular-Dynamics Simulation

  • D. W Brenner (a1), O. Shenderova (a1) and C. B. Parker (a1)


Molecular-dynamics simulations are used to model the bombardment of crystalline polyethylene by carbon and rare-gas atoms with kinetic energies between 20 eV and 80 eV. The simulations predict substantial near-surface damage, including radical formation via loss of hydrogen from the chains, insertion of carbon into the polymer backbone, and chain crosslinking. For the rare gas atoms, the observed chemical dynamics are dependent on the mass of bombarding species, with the ratio of broken carbon-hydrogen to carbon-carbon bonds decreasing with increasing mass. The total number of bonds broken, however, is a linear function of kinetic energy with the lighter species having a higher slope and lower threshold energy for inducing damage.



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