Thermal Conductivities of Crosslinked Polyisoprene and Polybutadiene from Molecular Dynamics Simulations

For the first time, the thermal conductivities of vulcanized polybutadiene and polyisoprene have been investigated according to their degree of crosslinking. The C-C and C-S-S-C crosslink bridges, which can be obtained via vulcanization processes using peroxides and sulfur, respectively, are conside...

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Bibliographic Details
Published in:Polymers 2021-01, Vol.13 (3), p.315
Main Authors: Vasilev, Aleksandr, Lorenz, Tommy, Breitkopf, Cornelia
Format: Article
Language:English
Subjects:
Conductivity
Crosslinking
Finite element analysis
Heat conductivity
Investigations
Molecular dynamics
Peroxides
Polybutadiene
Polymerization
Polymers
Rubber
Simulation
Software
Sulfur
Temperature dependence
Thermal conductivity
Vulcanization
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Summary:For the first time, the thermal conductivities of vulcanized polybutadiene and polyisoprene have been investigated according to their degree of crosslinking. The C-C and C-S-S-C crosslink bridges, which can be obtained via vulcanization processes using peroxides and sulfur, respectively, are considered. The temperature dependence of the thermal conductivity of soft rubber derived from molecular dynamics (MD) simulations is in very good agreement with the experimental results. The contributions of bonded and non-bonded interactions in the MD simulations and their influence on the thermal conductivities of polyisoprene and polybutadiene are presented. The details are discussed in this paper.
ISSN:2073-4360
2073-4360
DOI:10.3390/polym13030315