论文标题
关于纳米插座振动热传输的定义和模拟
On the definitions and simulations of vibrational heat transport in nanojunctions
论文作者
论文摘要
通过纳米系统的热传输对于化学，材料科学，电气和机械工程的众多过程至关重要，并以经典的分子动力学为关键模拟工具。在这里，我们专注于与分子桥接两个固体保持在不同温度下的固体的热线连接。该系统中的经典稳态热电流可以在与固体的界面（由恒温器表示）或导电分子内的原子之间的界面进行模拟。我们表明，虽然后者分子内定义可容易收敛到正确的极限，但分子 - 直达界面界面的定义更具挑战性，使得融合到正确的结果。界面定义的问题是通过模拟谐波和非谐波的一维链中的热传输来证明的，这些链说明了非物理效应，例如谐波连接中的热整流。
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions with a molecule bridging two solids that are maintained at different temperatures. The classical steady state heat current in this system can be simulated in different ways, either at the interfaces with the solids, which are represented by thermostats, or between atoms within the conducting molecule. We show that while the latter, intramolecular definition feasibly converges to the correct limit, the molecule-thermostat interface definition is more challenging to converge to the correct result. The problem with the interface definition is demonstrated by simulating heat transport in harmonic and anharmonic one-dimensional chains illustrating unphysical effects such as thermal rectification in harmonic junctions.
