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Morozov, I. ; Lauke, B. ; Heinrich, G.
A new structural model of carbon black framework in rubbers

In the present paper we investigate and visualize several structural characteristics of a filler framework within an elastomeric composite. The fillers are represented as fractal aggregates consisting of overlapped spherical particles. We introduce simulated representative volumes of rubber materials with different volume fractions of carbon black (CB) of various grades (N110, N330 and N550). These representative volumes have been used to investigate important structural characteristics: the minimal and the average distances between the aggregates, and the amounts of bound and occluded rubbers. According to the volume fraction of the fillers, four different states of mutual arrangements of the aggregates in the material could be identified: from separate clusters to a continuous homogeneous filler structure. Following the concept that bound rubber consists of two sub-layers (glassy and pseudo-viscous sub-layers) short- and long-range contacts between aggregates are introduced.
A comparison of the simulation results with experimental data available from literature shows a good agreement between the developed model and the data and reveals, as well, the relation between the average number of contacts, the minimum distance between aggregates, the aggregate shape and the electrical tunneling conductivity of the filled rubbers. The analysis of the bound rubber content has shown that the thickness of the polymer layer absorbed at the particle surface is in the range of 7–10 nm. We also propose a new method of computational evaluation of occluded rubber within the filler structures. The fraction of the occluded polymer for different kinds of CB and peculiarities of the filler are found to be interrelated.

Source
Computational Materials Science 47, 817-825

DOI
http://dx.doi.org/10.1016/j.commatsci.2009.11.009

Published
January 2010
 
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