Journal
PLASMA PROCESSES AND POLYMERS
Volume 9, Issue 7, Pages 690-700Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ppap.201100197
Keywords
empirical; dynamics; hyperthermal; modification; molecular; polymer; potentials; reactive; surface
Funding
- NSF [CHE-0809376]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0809376] Funding Source: National Science Foundation
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The deposition of reactive and unreactive particles on polymer surfaces at hyperthermal incident energies is investigated using classical molecular dynamics simulations. The forces are calculated with the second-generation reactive empirical bond-order potential with modified parameters for C,H,O interactions. Three prototypical polymers, polyethylene (PE), polypropylene (PP) and polystyrene (PS), are modified by atomic oxygen and argon that are deposited with kinetic energies of 25, 50 and 100?eV. The non-reactive argon is predicted to primarily break carboncarbon bonds and remove hydrogen as a secondary process, while the reactive oxygen is more efficient at removing hydrogen during new bond formation with the polymer. The PE and PP are found to have similar responses to hyperthermal argon and oxygen deposition, while PS is found to be the most susceptible to oxygen modification.
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