通过分子动力学模拟和热流计法测量聚丁二烯橡胶的热导率

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

作者信息

Vasilev Aleksandr, Lorenz Tommy, Kamble Vikram G, Wießner Sven, Breitkopf Cornelia

机构信息

Chair of Technical Thermodynamics, Technische Universität Dresden, 01069 Dresden, Germany.

Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Str. 6, 01069 Dresden, Germany.

出版信息

Materials (Basel). 2021 Dec 15;14(24):7737. doi: 10.3390/ma14247737.

DOI:10.3390/ma14247737

PMID:34947331

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8704139/

Abstract

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 ∘C and 60 ∘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.

摘要

通过使用格林-库博方法的分子动力学（MD）模拟发现，用2.4和2.8 phr硫磺交联的聚丁二烯橡胶的热导率是温度的函数。通过对热流自相关函数的分析表明，橡胶中热传输的主要方式受聚合物链的变形支配。在大气压下，用热流计法测量了用2.4和2.8 phr硫磺硫化的橡胶样品在0℃至60℃之间的热导率。橡胶热导率的温度依赖性及其从MD模拟得出的玻璃化转变温度与文献和实验数据吻合良好。本文将详细讨论相关内容。