Modeling the effect of chirality on thermal transport in a pillared-graphene structure

Abstract

The anisotropic heat transport in pillared-graphene systems exhibits a strong dependence on the atomic arrangement and spatial orientation at the graphene–CNT interface.

Thermal transport in a defective pillared graphene network: insights from equilibrium molecular dynamics simulation

“…The graphene layers are interconnected using CNT with chirality (6,6), and the detailed procedure can be found in ref. 35. To compute thermal conductivity, the current EMD framework employs the Green-Kubo formula, 43,44 expressed as follows:…”

“…The graphene layers are interconnected using CNT with chirality (6,6), and the detailed procedure can be found in ref. 35. To compute thermal conductivity, the current EMD framework employs the Green–Kubo formula, 43,44 expressed as follows:Here, i represents the direction in which thermal conductivity is computed, k B is the Boltzmann constant, T is the temperature, V is the system volume, and 〈 J i ( t ) J i (0)〉 denotes the ensemble of heat flux autocorrelation function (HFACF) along the i th direction.…”

“…Moreover, thermal transport in PGN can be adjusted by pillar diameter, chirality, and pillar arrangement. 35 In PGN, the CNT-graphene interface serves as a significant source of phonon scattering. However, the thermal boundary resistance is considerably lower than the interface formed between graphene and other materials.…”

“…While investigations related to pillared graphene network (PGN) predominantly emphasize scenarios without defects. [30][31][32][33][34][35] Varshney et al 30 conducted an extensive parametric study to analyze heat transport in PGN. They found that tuning the inter-pillar distance influenced heat transport along the graphene direction, while a strong correlation was observed between heat transport along the pillar direction and the pillar length (PL).…”

“…So far, PGN has been analyzed in the context of designing efficient thermal interface materials. [30][31][32][33][34][35] Only a limited number of studies have considered thermal rectification, [5][6][7] incorporating changes in geometrical parameters such as pillar count and chirality. Considering this fact, in this study, we analyze the thermal transport properties of PGN incorporated with topological defects.…”