Fundamental understanding and modeling of the fabrication process and properties of aerogels

Abstract

In recent years, the understanding of the fabrication process of aerogels and their subsequent properties has attracted significant attention within the aerogel community. In this tandem talk, we would like to shed some light on the recent developments in this context within the scope of the emerging field of theoretical modeling and simulation. We will begin with a short overview of the early attempts followed by an in-depth discussion of the most important theoretical and computational works having a special emphasis on two aspects: (1) physics-informed modeling of the quantitative structure-property relationships, including morphology, mechanical, and thermal properties, from an atomic to macroscopic scale; (2) modeling of the fabrication process itself (kinetics of individual steps, relevant phase equilibria, and scale-up). Presenting a discussion on these two topics is aimed at drawing the attention to the level of already established groundwork for future investigations and to highlight the existing gaps in the literature. Finally, as a consequence, we will examine the most important or relevant open questions, answers to which, in our opinion, would greatly advance the field of aerogel-based materials and accelerate their development.