Thermal transport properties of gas-filled silica aerogels

Silica aerogel (SA), recognized as an efficient insulating material, is characterized by its extremely low thermal conductivity (TC) and high porosity, presenting extensive application potential in aerospace and building energy conservation. In this study, the thermal transport properties of gas-filled SA are explored using molecular dynamics (MD) methods. It is found that an increase in porosity leads to a significant decrease in TC, primarily due to enhanced phonon scattering and reduced material stiffness. Additionally, the TC of SA influenced by gas exhibits a pattern of initial decrease, followed by an increase, and then a decrease again, driven by complex interactions between gas molecules and pore walls, phonon localization, and scattering mechanisms. At a gas concentration of 80%, the TC in confined spaces is significantly increased by nitrogen, attributed to enhanced intermolecular interactions and increased collision frequency. The impact of gases on the TC of gas-solid coupled composite materials is also investigated, revealing that gas molecules serve as a "bridge" for phonons, playing a crucial role in reducing interfacial scattering and enhancing low-frequency vibrational modes, thus further enhancing heat transfer efficiency. The TC of these composite materials is primarily regulated by the gas-phase TC in response to temperature, while the response to strain is predominantly governed by variations in the solid-phase TC. These results provide essential theoretical support and design guidelines for the development and design of new high-efficiency insulating materials.