Investigating thermal transport in knotted graphene nanoribbons using non-equilibrium molecular dynamics

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