Molecular Dynamics Simulations of Ar⁺–Organic Polymer Interactions

Abstract

MD simulations of ion–organic styrene‐containing polymer interactions are reviewed and compared to experiment. We report results for argon ion bombardment of PS, PαMS and P4MS. All three polymers exhibit the formation of a similar, highly cross‐linking, dehydrogenated near‐surface damaged layer at steady state, but small changes in the structure of the polymer (P4MS and PαMS are isomers) can lead to drastic changes in the initial transient sputtering of the material. We correlate this behavior to differences in radiation chemistry (P4MS and PS are cross‐linking while PaMS is a chain scission polymer), and examine how the behavior in MD may relate to larger‐scale experimental results, such as roughness formation.

Hyperthermal Atomic Oxygen and Argon Modification of Polymer Surfaces Investigated by Molecular Dynamics Simulations

“…The formation C 2 H 2 of is predicted to dominate the carbon species formed from deposition on PS with a yield of 0.4 for the 100 eV depositions. This agrees with previous studies using the second‐generation REBO potential 21. While these prior investigations found that production occurred due to the breakage of carbon–carbon bonds on the backbone and within the styrene ring, our current simulations predict that the primary production of occurs due to the breakage of styrene rings.…”

“…It is ideally suited due to its ability to capture bond dissociation and new bond formation by dynamically evaluating the bonding of atomic pairs depending on the immediate environment 14, 15. The second‐generation REBO potential for hydrocarbons and fluorocarbons has been successfully applied to the study of the mechanical properties of graphene,16 tribology,17, 18 and the ion‐beam modification of polymers 15, 19–22. The simulations considered the deposition of argon and atomic oxygen, which were chosen to represent prototypical non‐reactive and reactive incident species, respectfully.…”

Molecular dynamics for low temperature plasma–surface interaction studies

“…17; (c) image following one ion trajectory that reduced FC film thickness locally; (d) FC film has built up again. This sequence illustrates the fluctuating nature of the FC film at the surface during etch through a FC film [Vegh, 2007]. Fig.19 Plot of average steady state Si etch yields vs. average FC film thickness for impacts with 200 eV Ar + and CF or C 4 F 4 and F. Similar behavior has been observed experimentally by many authors [Vegh, 2007].…”

Towards Efficient Hybrid Solar Cells Based on Fully Polymer Infiltrated ZnO Nanorod Arrays

“…The increase in sputter efficiency for the polymer is also visible for the infiltrated part of the device where a much stronger decay of the C intensity (accompanied by a much stronger increase of the Zn intensity) can be recognized. The sputter yield of polymers under Ar ion bombardment is well known to be very sensitive to the degree of topological order 20. In this case, (ion‐induced) disorder in a polymer may result in a reduction of the sputter yield by more than one order of magnitude 21.…”