Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductance

TL;DR

This study uses molecular dynamics simulations to identify molecular junctions that enhance thermal conductance between graphene sheets, aiding the design of efficient nanomaterials for heat management.

Contribution

It provides a systematic analysis of molecular structures affecting thermal conductance, linking chemical features to heat transfer performance in graphene-based nanocomposites.

Findings

Thermal conductance correlates with molecular length and stiffness.

Mechanical response is highly sensitive to chemical structure variations.

Vibrational density of states insights inform interface thermal transport.

Abstract

The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several potential applications in heat management. In this work, theoretical classical molecular dynamics simulations were conducted to design and evaluate thermal conductance of various molecules serving as thermal bridges between graphene nanosheets. A wide range of molecular junctions was studied, with a focus on the chemical structures that are viable to synthesize at laboratory scale. Thermal conductances were correlated with the length and mechanical stiffness of the chemical junctions. The simulated tensile deformation of the molecular junction revealed that the mechanical response is very sensitive to small differences in the chemical structure. The analysis of the vibrational density of states provided insights into the interfacial vibrational properties. A knowledgedriven design of the molecular junction structures is proposed, aiming at controlling interfacial thermal transport in nanomaterials. This approach may allow for the design of more efficient heat management in nanodevices, including flexible heat spreaders, bulk heat exchangers and heat storage devices.