论文标题
使用非平衡分子动力学研究打结的石墨烯纳米纤维中的热传输
Investigating thermal transport in knotted graphene nanoribbons using non-equilibrium molecular dynamics
论文作者
论文摘要
在这项工作中，我们通过非平衡分子动力学模拟研究了结中石墨烯纳米纤维热传输的影响。我们考虑了存在一个，二和三结的案例。温度跳跃出现在结所在的温度曲线中，这表明它们在系统中引入热电阻，类似于两种不同材料和/或具有缺陷和/或晶格失真的单一材料之间的界面kapitza电阻。我们发现，每个单个结引入的热电阻基本上与整体阻力随结的数量线性增加，因为它们的表现为串联相关的热电阻。同样，每个结中每个结之间的相对位置不会强烈影响温度梯度产生的热电流，从而显示出弱的热整流效果。
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps appear in the temperature profile where the knots are located, which indicates that they introduce thermal resistances in the system, similar to interfacial Kapitza resistance present between two different materials and/or single materials with defects and/or lattice distortions. We found that the thermal resistance introduced by each individual knot is essentially the same as the overall resistance increase linearly with the number of knots, as they behave as thermal resistances associated in series. Also, the relative position between each knot in the arrangement does not strongly affect the thermal current produced by the temperature gradient, showing a weak thermal rectification effect.
