How Gas-Solid Interaction Matters in Graphene-Doped Silica Aerogels

It was interesting to experimentally find that the thermal insulation of silica aerogels was improved by doping graphene sheets with high heat conductivity. The underlying mechanism is investigated in the present work from the perspective of gas-solid interaction using a comprehensive analysis of molecular dynamics (MD) simulations, theoretical modeling, and experimental data. The MD-modeled small pores are demonstrated to effectively represent big pores in silica aerogels because of similar heat conduction physics, because it is found that adsorption does not contribute to gas heat conduction. Meanwhile, based on the experimentally measured density, the porous structures are schematically re-engineered using molecular modeling for the first time. The evaluated pore size distributions numerically present a consistency with available experimental data. Inspired by the visualization of the 3D pore structure, we proposed a graphene/silica/nitrogen model to evaluate the role of graphene in heat conduction: it can not only reduce effective gas collision (impede heat transport) but also enhance the gas-solid coupling effect. The former is dominant because of the high porosity, leading to an improvement in thermal insulation. The competition between them can be the reason for the "trade-off" phenomenon in the graphene doping effect in the available experiment.