用平衡分子动力学模拟解释有限体系的表观热导率
Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations
摘要：
我们提出了一种方法来正确地解释有限系统的表观热导率使用平衡分子动力学模拟（EMD）与固定或开放的边界条件在运输方向。在这样的系统中，热流自相关函数在相关时间之后产生负值，该相关时间与模拟单元在传输方向上的长度成比例。相应地，运行热导率在相同的相关时间处产生最大值，并且最终衰减到零。通过比较EMD和非平衡分子动力学（NEMD）模拟结果，我们得出在畴长为2L的体系中EMD的最大热导率等于在畴长为L的体系中NEMD的最大热导率。这有利于使用non-boundary EMD的热传输在有限的样品在密切对应NEMD。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
