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Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations
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10.1116/1.4823477
/content/avs/journal/jvsta/31/6/10.1116/1.4823477
http://aip.metastore.ingenta.com/content/avs/journal/jvsta/31/6/10.1116/1.4823477
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Snapshot of the amorphous PMMA surface slab rendered in bead-spring mode, where the different colors indicate different polymer chains. (b) Side and (c) top views of the atomic scale surface slab, where the darkest spheres (blue) indicates active region, the lightest spheres (green) indicates thermostat region, and the other spheres (red) indicates fixed atoms.

Image of FIG. 2.
FIG. 2.

(Color online) Depth profiles for H, CH, CH, and CH deposition with 50 eV of energy. The highest atomic density in the PMMA surface slab is 2.184 × 1019/cm3, which occurs at a depth of 1 nm following CH deposition.

Image of FIG. 3.
FIG. 3.

(Color online) Product-formation and sputtering analysis for (a) CH, (b) CH, and (c) CH beams deposited with 50 eV of energy. The most prevalent new chemical products that either remain on the PMMA surface or are sputtered are illustrated.

Image of FIG. 4.
FIG. 4.

(Color online) (a) Labeled PMMA monomer. (b) Chemical bonding analysis following 50 eV deposition of beams of H, CH, CH, or CH. The results are given relative to the sites in (a) and indicate the new chemical products formed as a result of new bond formation to a dispersed range of sites on the PMMA monomer.

Image of FIG. 5.
FIG. 5.

(Color online) Depth profiles for H, CH, CH, and CH with 25 eV of energy. The highest atomic density in the PMMA surface slab is 8.8 × 1018 /cm3, which occurs at a depth of 1 nm following CH deposition.

Image of FIG. 6.
FIG. 6.

(Color online) (a) Chemical bonding analysis following 25 eV deposition of beams of H, CH, CH, or CH. The results are given relative to the sites in Fig. 4(a) and indicate the new chemical products formed as a result of new bond formation to a narrower range of sites than at 50 eV. (b) An illustrative snapshot of the chemically modified PMMA surface following CH-beam deposition. The smaller dark (red), medium (light blue), and white spheres are O, C, and H atoms of the PMMA, respectively. The larger light (orange) and dark (navy) spheres are the C and H of CH, respectively. The C and H of CH has been exaggerated to clearly distinguish them and highlight the site-specificity of attachment.

Image of FIG. 7.
FIG. 7.

(Color online) Depth profiles for H, CH, CH, and CH with 10 eV of energy. The highest atomic density in the PMMA surface slab is 2.03 × 1020/cm3, which occurs at a depth of 1.5 nm following CH deposition.

Image of FIG. 8.
FIG. 8.

(Color online) Chemical bonding analysis following 10 eV deposition of beams of H, CH, CH, or CH. The results are given relative to the sites in Fig. 4(a) and indicate the new chemical products formed as a result of new bond formation to a narrow range of sites.

Image of FIG. 9.
FIG. 9.

(Color online) Depth profiles for H, CH, CH, and CH with 4 eV of energy. The highest atomic density in the PMMA surface slab is 2.82 × 1019/cm3, which occurs at a depth of 1 nm following CH deposition.

Image of FIG. 10.
FIG. 10.

(Color online) Chemical bonding analysis following 4 eV deposition of beams of H, CH, CH, or CH. The results are given relative to the sites in Fig. 4(a) and indicate the new chemical products formed as a result of new bond formation to the narrowest of sites of the cases considered here.

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/content/avs/journal/jvsta/31/6/10.1116/1.4823477
2013-10-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations
http://aip.metastore.ingenta.com/content/avs/journal/jvsta/31/6/10.1116/1.4823477
10.1116/1.4823477
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