Mechanical modeling and simulation of aerogels: A review

Aerogels are solids with exceptional characteristics, such as ultra-low density, high surface area, high porosity, high adsorption and low-thermal conductivity. Due to these characteristics, aerogels are emerging to be a popular material among the scientific community, since their discovery in 1931. However, their applicability has remained questionable due to the poor mechanical characteristics, such as brittleness and low tensile strength. In the last three decades, due to the rapid development in the computational resources and numerical methods, a deeper understanding of physical behavior and properties of these materials have been extensively investigated. In this work, an effort is made to critically analyze and categorize the computational models and simulation results available for silica, carbon, carbon nanotubes, graphene, and cellulose aerogels. This work focused on a better understanding of how these materials were computationally modeled and simulated over the time-period and at different length-scales, wherein primary approaches, such as molecular dynamics (MD), coarse-grained, micromechanical multiscale and continuum mechanics modeling, were discussed. It also strives to give an insight into the areas where further computational studies are required, which could lead to numerous other application fields. The systematic review provides a mechanistic basis for reliable applications of aerogels.

Automated summary

Aerogels are unique solid materials with exceptional characteristics that have gained popularity in the scientific community, despite concerns about their mechanical properties. Advancements in computational resources and numerical methods have led to a deeper understanding of aerogels' physical behavior and properties over the past three decades. Further computational studies are needed to explore new application fields for aerogels.