Terao Takamichi, Lussetti Enrico, Müller-Plathe Florian
Department of Mathematical and Design Engineering, Gifu University, Gifu 501-1193, Japan.
Phys Rev E Stat Nonlin Soft Matter Phys. 2007 May;75(5 Pt 2):057701. doi: 10.1103/PhysRevE.75.057701. Epub 2007 May 25.
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.
我们开发了两种非平衡模拟方法，它们适用于高精度地计算热导率。这些方法基于简单的算法，并且很容易扩展其应用范围。特别是，将它们应用于各种系统时没有限制（例如，不受力场限制）。在此，将它们应用于非晶态聚酰胺-6,6体系热导率的计算。我们处理了两种具有不同自由度约束的聚合物模型。结果表明这些方法相当有效，并且热导率强烈依赖于模型中的自由度数量。
