Phonon Thermal Transport Properties of Graphene Periodically Embedded with Four- and Eight-membered Rings: a Molecular Dynamics Study

Abstract

It is studied that the thermal conductivity of graphene periodically embedded with four-and eightmembered rings (GFERs) by using nonequilibrium molecular dynamics simulations. This kind of structure has been experimentally synthesized recently. The dependence of thermal conductivity on the length (L) and temperature(T) is investigated. It is found that the thermal conductivity of GFERs is significantly lower than that of pristine graphene. On the other hand, the length dependence of thermal conductivity follows ~ logL behavior. In addition, the −α temperature dependence of thermal conductivity of GFERs follows ~T behavior. It is also found that there exists large thermal rectification (TR) in graphene-GFERs heterostructures, the heat flux from the pristine graphene to the GFERs direction is larger than that in the opposite direction. The dependence of the TR ratio on system parameters is investigated.

Comparison of Thermomechanical Properties for Weaved Polyethylene and Its Nanocomposite Based on the CNT Junction by Molecular Dynamics Simulation

“…Meanwhile, the 10 Å thick layers next to the fixed layers are used as the heat source (305 K) and heat sink (295 K) with the temperatures being controlled by Langevin thermostats. 45 The systems run 8 ns to fully reach the steady state. The steady-state energy tally and temperature distribution are shown in Section 3 of the SI.…”

“…Then, the systems are simulated in the NVE (constant number of atoms, volume, and energy) ensemble. Meanwhile, the 10 Å thick layers next to the fixed layers are used as the heat source (305 K) and heat sink (295 K) with the temperatures being controlled by Langevin thermostats . The systems run 8 ns to fully reach the steady state.…”

Impact of Atomic Coating on Thermal Conductivity of Nano Materials

“…Although the present review clearly shows the significant impact of atomic coating on the thermal conductivity of nano materials, further systematic investigations are still needed, from both experimental and theoretical efforts. It is worth emphasizing that a wide range of mechanism may be responsible for the change in thermal conductivity, including phonon hydrodynamic transport [105], back scattering [106], quantum confinement effect [107], size dependence [108,109], superstructure [110,111], external field [112], strain [113,114] with each of them may be dominant in different range of parameters. Because single study may only focus on one mechanism, the dominant role of each mechanism in different range still deserves further systematic study.…”

The Effect of Edge Mode on Mass Sensing for Strained Graphene Resonators

“…The molecular dynamics method, which directly computes the state of every atom and takes the scale effect into consideration, seems to be the most suitable method to investigate the edge mode of graphene sheets compared with finite element methods [34], nonlocal elasticity theory [35,36], and molecular structural mechanics methods [37]. As a computer simulation method for analyzing the movements of atoms and molecules and providing a view of the dynamic "evolution" of the studied system, molecular dynamics has been used to study the mechanical properties [38,39] and thermal properties [40][41][42] of novel nanomaterials including graphene, and the results meet well with those of the experiment.…”