Computational Hierarchical Nanomechanics of Self-Assembled Polyurea Aerogels

Polyurea aerogel has found its way in various engineering applications due to its multi-functionality and superior mechanical properties. in this paper, the hierarchical and self-assembling formation process of aerogel is represented by a phcnomenological model. the molecular dynamics of the aerogel is computationally simulated with a united atom model in different scales. This united atom model was validated by comparing the simulated failure mechanisms and mechanical properties in uniaxial compression