Simulation and Modeling of Aerogels Using Atomistic and Mesoscale Methods

Abstract

Molecular modeling and simulation are now widely used in many areas of materials science. In this chapter, we consider the application of these techniques to developing a better understanding of the microscopic structure of aerogels and how this gives rise to their unique properties. The great majority of aerogel simulations to date have focused on silica aerogels. Early studies were concerned primarily with realistic reproduction of aerogel structure, in particular the fractal dimension, but more recent work has turned toward accurate modeling of aerogel mechanics and other properties. Simulation studies of aerogels have made use of atomistic modeling approaches, “coarse-grained” models, and multiscale models that integrate atomistic and coarse-grained information; these will all be reviewed, and the various positive and negative aspects of each approach will be considered. Finally, challenges facing this field will be discussed, including extension of simulation studies to aerogels based on materials other than silica.