  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.
