Multiscale modeling of mechanical and thermal behavior in silica and carbon-based aerogels: a review from molecular...

Inorganic aerogel materials, since their discovery in 1931, have drawn significant research attention owing to their exceptional properties, including ultralow density, high porosity, large specific surface area, ultralow dielectric constant, and outstanding thermal insulation performance. However, the structural design, in-depth theoretical research, and further applications of inorganic aerogel materials are still limited due to the lack of systematic research on the prediction models and simulation methods for their mechanical properties and thermal insulation performance. This review investigates and classifies the computational models and simulation methodologies that are developed for evaluating the mechanical and thermal behaviors of silica and carbon-based aerogels across multiscale ranges. Emphasis is placed on elucidating how computational approaches are employed to capture the structure-property relationships of silica and carbon-based aerogels. Furthermore, the review identifies critical research gaps where further theoretical and computational efforts are urgently needed, such as in multiphysics coupling in extreme environments, multiscale model integration, and data-driven simulation frameworks.