2013
DOI: 10.1063/1.4810933
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Neutral-cluster implantation in polymers by computer experiments

Abstract: In this work we perform atomistic model potential molecular dynamics simulations by means of state-of-the art force-fields to study the implantation of a single Au nanocluster on a Polydimethylsiloxane substrate. All the simulations have ben performed on realistic substrate models containing up to ∼ 4.6 millions of atoms having depths up to ∼90 nm and lateral dimensions up to ∼25 nm. We consider both entangled-melt and cross-lin ed Polydimethylsiloxane amorphous structures.We show that even a single cluster im… Show more

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Cited by 13 publications
(8 citation statements)
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“…On the other hand, the simulations showed that even clusters with rather low kinetic energies largely affect polymer structure and morphology around the impact spot favoring the penetration of the impinging NPs into the polymer. 33 In this work, we focus on the soft landing of size-selected silver NPs formed by magnetron sputtering cluster apparatus (MaSCA) 34 and development of a methodology for the cluster embedment into thin poly (methyl methacrylate) (PMMA) films by controlling the polymer hardness and applying annealing. Investigations of structure and properties of the nanocomposites give important insights into the understanding of the mechanisms governing NP penetration and following distribution in the polymer substrates as well as demonstrate remarkable plasmonic properties of the synthesized materials.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…On the other hand, the simulations showed that even clusters with rather low kinetic energies largely affect polymer structure and morphology around the impact spot favoring the penetration of the impinging NPs into the polymer. 33 In this work, we focus on the soft landing of size-selected silver NPs formed by magnetron sputtering cluster apparatus (MaSCA) 34 and development of a methodology for the cluster embedment into thin poly (methyl methacrylate) (PMMA) films by controlling the polymer hardness and applying annealing. Investigations of structure and properties of the nanocomposites give important insights into the understanding of the mechanisms governing NP penetration and following distribution in the polymer substrates as well as demonstrate remarkable plasmonic properties of the synthesized materials.…”
Section: Introductionmentioning
confidence: 99%
“…On the one hand, it can be facilitated by the aforementioned difference in surface energies of metal NPs and polymers. On the other hand, the simulations showed that even clusters with rather low kinetic energies largely affect polymer structure and morphology around the impact spot favoring the penetration of the impinging NPs into the polymer …”
Section: Introductionmentioning
confidence: 99%
“…27 Mechanical deformations can induce the reduction of the empty volumes and, as a consequence, the increase the nanocomposite filling factor.…”
mentioning
confidence: 99%
“…Such deep penetration cannot be explained exclusively by the clearing-the-way effect. Using MD simulations, it was suggested that the local thermal and pressure spike generated by the collision facilitate cluster embedding due to an increase of chain mobility [153]. This approach on shallow implantation of metal clusters into polymers paves a way for the formation of composite films with tuneable properties towards diverse applications, which will be addressed in Section 3.4.…”
Section: Sputtering and Implantationmentioning
confidence: 99%