Kinetic Monte Carlo Simulations of Cluster Growth and Diffusion in Metal-Polymer Nanocomposites

Rosenthal, L.; Strunskus, Thomas; Faupel, Franz; Abraham, Jan Willem; Bönitz, M.

doi:10.1007/978-3-319-05437-7_10

Cited by 6 publications

(6 citation statements)

References 89 publications

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“…This suggestion is confirmed by the TEM image shown in Figure 7. The main driving force for cluster immersion is the minimization of surface free energy of NP-polymer system 11,12 and the annealing process greatly facilitates NPs embedment. Since the polymer is viscous, it is not necessary to go with annealing above the glass transition temperature to provide the particle immersion.…”

Section: Silver-pmma Compositesmentioning

confidence: 99%

“…[8][9][10] The cohesive energy of metals exceeds the cohesive energy of polymers by typically two orders of magnitude and generally it is expected that metals exhibit a strong tendency to aggregate and form clusters when deposited on the surface of an organic substrate. 11 However, in case of low reactivity metals like Cu, Ag, Au, and Pd, deposited atoms can diffuse toward bulk of a substrate causing subsequent formation of clusters below the surface under certain evaporation conditions. Kovacs et al [12][13][14] showed that complete embedding of a nanoparticle (NP) into a polymer is expected if !…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Poly(methyl methacrylate) composites with size-selected silver nanoparticles fabricated using cluster beam technique

Hanif

Juluri

Chirumamilla

et al. 2016

J. Polym. Sci. Part B: Polym. Phys.

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An embedment of metal nanoparticles of welldefined sizes in thin polymer films is of significant interest for a number of practical applications, in particular, for preparing materials with tunable plasmonic properties. In this article, we present a fabrication route for metal-polymer composites based on cluster beam technique allowing the formation of monocrystalline size-selected silver nanoparticles with a 65-7% precision of diameter and controllable embedment into poly (methyl methacrylate). It is shown that the soft-landed silver clusters preserve almost spherical shape with a slight tendency to flattening upon impact. By controlling the polymer hardness (from viscous to soft state) prior the cluster deposition and annealing conditions after the deposition the degree of immersion of the nanoparticles into polymer can be tuned, thus, making it possible to create composites with either particles partly or fully embedded into the film. Good size selection and rather homogeneous dispersion of nanoparticles in the thin polymer film lead to excellent plasmonic properties characterized by the narrow band and high quality factor of localized surface plasmon resonance.

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Section: Silver-pmma Compositesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Poly(methyl methacrylate) composites with size-selected silver nanoparticles fabricated using cluster beam technique

Hanif

Juluri

Chirumamilla

et al. 2016

J. Polym. Sci. Part B: Polym. Phys.

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“…[19][20][21][22] Especially for the particle-based simulation of nanocomposite formation, KMC simulations turned out to be a valuable tool since they allow for simplified but accurate selfconsistent descriptions of highly complex systems of macroscopic size. [21][22][23][24] In order to handle the complicated dynamics of nanocomposites, some drastic, but at the same time carefully chosen approximations are employed. The main idea behind the simulations is to condense all relevant physical effects into the behavior of simple geometric bodies.…”

Section: Simulation Modelmentioning

confidence: 99%

Simulation of nanocolumn formation in a plasma environment

Abraham

Kongsuwan

Strunskus

et al. 2015

Journal of Applied Physics

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Recent experiments and kinetic Monte Carlo (KMC) simulations [H. Greve et al., Appl. Phys. Lett. 88, 123103 (2006), L. Rosenthal et al., J. Appl. Phys. 114, 044305 (2013] demonstrated that physical vapor co-deposition of a metal alloy (Fe-Ni-Co) and a polymer (Teflon AF) is a suitable method to grow magnetic nanocolumns in a self-organized one-step process. While only thermal sources have been used so far, in this work, we analyze the feasibility of this process for the case of a sputtering source. For that purpose, we extend our previous simulation model by including a process that takes into account the influence of ions impinging on the substrate. The simulation results predict that metal nanocolumn formation should be possible. Furthermore, we show that the effect of ions that create trapping sites for the metal particles is to increase the number of nanocolumns.

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“…A tricky challenge is to use atomic scale simulation methods for enabling multiscale analysis. Kinetic Monte-Carlo methods are now relevant for describing a wide range of time and space scales [9,12,16,[22][23][24][25], including plasma materials processing reactors [26][27][28]. Recently Molecular Dynamics simulations (MDs), which are calculating all the trajectories of an ensemble of particle, have overcome the barrier of describing long time phenomena or rare infrequent events [29][30][31][32][33][34].…”

Section: Introductionmentioning

confidence: 99%

Multiscale Molecular Dynamics Simulation of Plasma Processing: Application to Plasma Sputtering

Brault

2018

Front. Phys.

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Molecular dynamics is an atomistic tool that is able to treat dynamics of atom/molecules/cluster assemblies mainly in the condensed and liquid phases. The goal of the present article is to provide a new methodology for describing all phenomena of plasma processing and beyond such as gas phase chemistry as well. Simulations of condensed matter and liquid processes by molecular dynamics are now readily accessible provided the interaction potentials are available, so quantitative parameters can be deduced as diffusion coefficient, etc. The situation is less clear for gas phase processes while they operate on larger space and time scales than for condensed phases and at lower specie densities. The present article is proposing a new methodology for describing plasma core interactions in taking into account experimental space and time scales. This is illustrated on a plasma sputtering process and deposition in a single simulation.

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Kinetic Monte Carlo Simulations of Cluster Growth and Diffusion in Metal-Polymer Nanocomposites

Cited by 6 publications

References 89 publications

Poly(methyl methacrylate) composites with size-selected silver nanoparticles fabricated using cluster beam technique

Poly(methyl methacrylate) composites with size-selected silver nanoparticles fabricated using cluster beam technique

Simulation of nanocolumn formation in a plasma environment

Multiscale Molecular Dynamics Simulation of Plasma Processing: Application to Plasma Sputtering

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