Nonequilibrium molecular dynamics methods for computing the thermal conductivity:: Application to amorphous polymers
Nonequilibrium molecular dynamics methods for computing the thermal conductivity:: Application to amorphous polymers
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DOI：
10.1103/physreve.75.057701
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发表时间：
2007-05-01
影响因子：
2.4
通讯作者：
Mueller-Plathe, Florian
中科院分区：
文献类型：
--
作者：
Terao, Takamichi;Lussetti, Enrico;Mueller-Plathe, Florian
本文提出了两种非平衡态模拟方法，这两种方法均适用于导热系数的计算，且精度较高。这些方法基于简单的算法，很容易扩展其应用范围。特别是，没有限制（例如，来自力场）将它们应用于各种系统。本文将它们应用于非晶态聚酰胺-6,6体系的导热系数计算。我们处理两种不同自由度约束下的聚合物模型。结果表明，该方法是相当有效的，并且热导率在很大程度上取决于模型中的自由度数。
We develop two nonequilibrium simulation methods which are suitable for calculation of thermal conductivity with good accuracy. These methods are based on simple algorithms, and it will be very easy to extend their range of application. In particular, there are no restrictions (from, e.g., the force field) to apply them to a variety of systems. Here, they are applied to the calculation of the thermal conductivity of amorphous polyamide-6,6 systems. We treat two models of the polymer with different degrees of freedoms constrained. The results suggest that the methods are quite efficient, and that thermal conductivity strongly depends on the number of degrees of freedom in the model.