Polymer-embedded molecular junctions between graphene sheets: A Molecular Dynamics study

TL;DR

This study uses molecular dynamics simulations to explore how molecular junctions influence thermal conduction in graphene-polymer nanocomposites, highlighting the importance of junction properties for thermal performance.

Contribution

First investigation of molecular junctions' role in thermal transport within graphene-polymer nanocomposites using molecular dynamics simulations.

Findings

Thermal conductance strongly depends on molecular junction properties.

Short, conformationally rigid molecular junctions enhance thermal performance.

Molecular junctions significantly contribute to heat transfer in the composite.

Abstract

Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating networks. To enhance efficiency of thermal contact between free-standing conductive nanoparticles were previously proposed. This work report for the first time the investigation of molecular junctions within a graphene polymer nanocomposite. Molecular dynamics simulations were conducted to investigate the thermal transport efficiency of molecular junctions in polymer tight contact, to quantify the contribution of molecular junctions when graphene and the molecular junctions are surrounded by polydimethylsiloxane (PDMS). A strong dependence of the thermal conductance in PDMS/graphene model was found, with best performances obtained with short and conformationally rigid molecular junctions.