Thermal Conductivity of Polyisoprene and Polybutadiene from Molecular Dynamics Simulations and Transient Measurements

被引：20

作者：

Vasilev, Aleksandr ^{[1
]}

Lorenz, Tommy ^{[1
]}

Breitkopf, Cornelia ^{[1
]}

机构：

[1] Tech Univ Dresden, Chair Tech Thermodynam, D-01069 Dresden, Germany

来源：

POLYMERS | 2020年 / 12卷 / 05期

关键词：

molecular dynamics simulations; force field; polyisoprene; polybutadiene; thermal conductivity; transient hot wire method; VIBRATIONAL-SPECTRA; CROSS-LINKING; BEHAVIOR; LIQUIDS; MODEL;

D O I：

10.3390/polym12051081

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The thermal conductivities of untreated polyisoprene and polybutadiene were calculated by molecular dynamics (MD) simulations using a Green-Kubo approach between -10 degrees C and 50 degrees C at atmospheric pressure. For comparison, the thermal conductivities of untreated polyisoprene with a molecular weight of 54,000 g/mol and untreated polybutadiene with a molecular weight of 45,000 g/mol were measured by the transient hot wire method in similar conditions. The simulation results of both polymers are in good agreement with the experimental data. We observed that the MD simulations slightly overestimate the thermal conductivity due to the chosen force field description. Details are discussed in the paper.

引用

页数：9

共 27 条

[1]

Algaer E., 2010, THESIS

[2] THERMAL CONDUCTIVITY OF POLYMERS [J].