NDLI: Kinetic Monte Carlo Simulations of Metal-Polymer Nanocomposite Formation

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Kinetic Monte Carlo Simulations of Metal-Polymer Nanocomposite Formation

Content Provider	Semantic Scholar
Author	Rosenthal, Lasse
Copyright Year	2013
Abstract	This work deals with the investigation of metal-polymer nanocomposite formation by means of kinetic Monte Carlo simulations. The focus of the analysis lies on diffusion and growth processes of metal clusters in the polymer matrix. To this end, a simulation model based on a catalog of elementary processes including corresponding rates covering the main cluster processes during metal-polymer nanocomposite formation and the notion of clusters as hard spheres was developed and implemented. Due to the simplifications of the underlying model, the simulations allowed for an investigation of systems consisting of up to several million metal clusters. The simulations cover two different experimental scenarios. The first one is the formation of a metal-polymer interface. Here, metal atoms are deposited on a polymer surface. The second scenario is the simultaneous deposition of metal atoms and polymer. In both cases, special emphasis is placed on the influence of the process rates on quantities such as the metal concentration inside the polymer matrix, the cluster size distribution and the metallic filling factor. Additionally, a simulation model was developed to describe the self-organized formation of metallic nanocolumns which was discovered under specific conditions during vapor phase co-deposition of the metallic and organic component. A key aspect of the discovered nanocolumn growth is a steep increase of the metallic filling factor at the transition from spherical to columnar growth. The simulations have provided a detailed understanding of the correlation between the increase of the metallic filling factor and the beginning of nanocolumn formation in terms of a few elementary process.
Starting Page	1
Ending Page	76
Page Count	76
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://macau.uni-kiel.de/servlets/MCRFileNodeServlet/dissertation_derivate_00005093/diss_rosenthal_2013.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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