Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method

Thermal conductivities of polybutadiene rubbers crosslinked by 2.4 and 2.8 phr of sulfur have been found to be functions of temperature via molecular dynamics (MD) simulations using the Green–Kubo method. From an analysis of the heat flux autocorrelation functions, it has been revealed that the domi...

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Autores principales: Vasilev, Aleksandr, Lorenz, Tommy, Kamble, Vikram G, Wießner, Sven, Breitkopf, Cornelia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8704139/
https://www.ncbi.nlm.nih.gov/pubmed/34947331
http://dx.doi.org/10.3390/ma14247737
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author Vasilev, Aleksandr
Lorenz, Tommy
Kamble, Vikram G
Wießner, Sven
Breitkopf, Cornelia
author_facet Vasilev, Aleksandr
Lorenz, Tommy
Kamble, Vikram G
Wießner, Sven
Breitkopf, Cornelia
author_sort Vasilev, Aleksandr
collection PubMed
description Thermal conductivities of polybutadiene rubbers crosslinked by 2.4 and 2.8 phr of sulfur have been found to be functions of temperature via molecular dynamics (MD) simulations using the Green–Kubo method. From an analysis of the heat flux autocorrelation functions, it has been revealed that the dominant means of heat transport in rubbers is governed by deformations of polymeric chains. Thermal conductivities of rubber samples vulcanized by 2.4 and 2.8 phr of sulfur have been measured by the heat flow meter method between 0 [Formula: see text] C and 60 [Formula: see text] C at atmospheric pressure. The temperature dependencies of the thermal conductivities of rubbers and their glass transition temperatures derived from MD simulations are in good agreement with the literature and experimental data. Details are discussed in the paper.
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spelling pubmed-87041392021-12-25 Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method Vasilev, Aleksandr Lorenz, Tommy Kamble, Vikram G Wießner, Sven Breitkopf, Cornelia Materials (Basel) Article Thermal conductivities of polybutadiene rubbers crosslinked by 2.4 and 2.8 phr of sulfur have been found to be functions of temperature via molecular dynamics (MD) simulations using the Green–Kubo method. From an analysis of the heat flux autocorrelation functions, it has been revealed that the dominant means of heat transport in rubbers is governed by deformations of polymeric chains. Thermal conductivities of rubber samples vulcanized by 2.4 and 2.8 phr of sulfur have been measured by the heat flow meter method between 0 [Formula: see text] C and 60 [Formula: see text] C at atmospheric pressure. The temperature dependencies of the thermal conductivities of rubbers and their glass transition temperatures derived from MD simulations are in good agreement with the literature and experimental data. Details are discussed in the paper. MDPI 2021-12-15 /pmc/articles/PMC8704139/ /pubmed/34947331 http://dx.doi.org/10.3390/ma14247737 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Vasilev, Aleksandr
Lorenz, Tommy
Kamble, Vikram G
Wießner, Sven
Breitkopf, Cornelia
Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title_full Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title_fullStr Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title_full_unstemmed Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title_short Thermal Conductivity of Polybutadiene Rubber from Molecular Dynamics Simulations and Measurements by the Heat Flow Meter Method
title_sort thermal conductivity of polybutadiene rubber from molecular dynamics simulations and measurements by the heat flow meter method
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8704139/
https://www.ncbi.nlm.nih.gov/pubmed/34947331
http://dx.doi.org/10.3390/ma14247737
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