论文标题
通过平衡分子动力学模拟中有限系统中明显的热导率的解释
Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations
论文作者
论文摘要
我们提出了一种使用平衡分子动力学模拟（EMD）正确解释有限系统获得的明显导热率的方法，该系统在运输方向上具有固定或开放边界条件。在这样的系统中，热电流自相关函数在相关时间后发展为负值，相关时间与传输方向上的仿真电池长度成正比。因此，运行的热导率在相同的相关时间内会形成最大值，并最终衰减为零。通过将EMD与非平衡分子动力学（NEMD）模拟进行比较，我们得出的结论是，在具有域长2L的系统中，EMD的最大导热率等于域长度L的NEMD的导热率。这促进了在近距离nemd nemd中使用非periodic-boundic-boundic-boundicary-groundodic-boundic-undodic-bundicary emd的热传输。
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems the heat current autocorrelation function develops negative values after a correlation time which is proportional to the length of the simulation cell in the transport direction. Accordingly, the running thermal conductivity develops a maximum value at the same correlation time and eventually decays to zero. By comparing EMD with nonequilibrium molecular dynamics (NEMD) simulations, we conclude that the maximum thermal conductivity from EMD in a system with domain length 2L is equal to the thermal conductivity from NEMD in a system with domain length L. This facilitates the use of nonperiodic-boundary EMD for thermal transport in finite samples in close correspondence to NEMD.
