论文标题
来自平衡和非平衡分子动力学模拟的有限系统中的同等导电性恰好等效电导率
Exactly equivalent thermal conductivity in finite systems from equilibrium and nonequilibrium molecular dynamics simulations
论文作者
论文摘要
在先前的论文[物理评论B \ textbf {103}，035417（2021）]中，我们表明，平衡分子动力学（EMD）方法可用于计算有限系统的明显导热率。已经表明，对于具有域长度$ l $的系统的系统长度$ 2L $的系统，EMD的明显导热率等于$ 2L $的系统。以精确的机器学习电位为例，将单层硅胶采用，在这里我们表明，如果将NEMD应用于运输方向的周期性边界条件，则来自EMD和NEMD的热导率值同意相同的域长度。因此，我们的结果在电导率计算中建立了EMD和NEMD之间的确切等效性。
In a previous paper [Physical Review B \textbf{103}, 035417 (2021)], we showed that the equilibrium molecular dynamics (EMD) method can be used to compute the apparent thermal conductivity of finite systems. It has been shown that the apparent thermal conductivity from EMD for a system with domain length $2L$ is equal to that from nonequilibrium molecular dynamics (NEMD) for a system with domain length $L$. Taking monolayer silicence with an accurate machine learning potential as an example, here we show that the thermal conductivity values from EMD and NEMD agree for the same domain length if the NEMD is applied with periodic boundary conditions in the transport direction. Our results thus establish an exact equivalence between EMD and NEMD for thermal conductivity calculations.
