分子动力学
材料科学
热导率
自相关
聚合物
热的
热力学
声子
热流密度
聚氨酯
热塑性聚氨酯
复合材料
传热
计算化学
物理
化学
数学
弹性体
凝聚态物理
统计
作者
A. N. Vasil'ev,Tommy Lorenz,Cornelia Breitkopf
出处
期刊:Polymers
[MDPI AG]
日期:2022-05-17
卷期号:14 (10): 2046-2046
被引量:2
标识
DOI:10.3390/polym14102046
摘要
In this article, two main approaches to the prediction of thermal conductivities by molecular dynamics (MD) simulations are discussed, namely non-equilibrium molecular dynamics simulations (NEMD) and the application of the Green-Kubo formula, i.e., EMD. NEMD methods are more affected by size effects than EMD methods. The thermal conductivities of silicone rubbers in special were found as a function of the degree of crosslinking. Moreover, the thermal conductivities of thermoplastic polyurethane as function of the mass fraction of soft segments were obtained by those MD simulations. All results are in good agreement with data from the experimental literature. After the analysis of normalized heat flux autocorrelation functions, it has been revealed that heat in the polymers is mainly transferred by low-frequency phonons. Simulation details as well as advantages and disadvantages of the single methods are discussed in the article.
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