Mechanics of Nanostructured Porous Silica Aerogel Resulting from Molecular Dynamics Simulations

SP Patil and A Rege and Sagardas and M Itskov and B Markert, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5660-5668 (2017).

DOI: 10.1021/acs.jpcb.7b03184

Silica aerogels are nanostructured, highly porous solids which have, compared to other soft materials, special mechanical properties, such as extremely low densities. In the present work, the mechanical properties of silica aerogels have been studied with molecular dynamics (MD) simulations. The aerogel model of 192 000 atoms was created with different densities by direct expansion of beta-cristobalite and subjected to series of thermal treatments. Because of the high number of atoms and improved modeling procedure, the proposed model was more stable and showed significant improvement in the smoothness of the resulting stress-strain curves in comparison to previous models. Resulting Poisson's ratio values for silica aerogels lie between 0.18 and 0.21. The elasticity moduli display a power law dependence on the density, with the exponent estimated to be 3.25 +/- 0.1. These results are in excellent agreement with reported experimental as well as computational values. Two different deformation scenarios have been discussed. Under tension, the low-density aerogels were more ductile while the denser ones behaved rather brittle. In the compression simulations of low-density aerogels, deformation occurred without significant increase in stress. However, for high densities, atoms offer a higher resistance to the deformation, resulting in a more stiff response and an early densification. The relationship between different mechanical parameters has been found in the cyclic loading simulations of silica aerogels with different densities. The residual strain grows linearly with the applied strain (>= 0.16) and can be approximated by a phenomenological relation epsilon(p) = 1.09 epsilon(max) - 0.12. The dissipation energy also varies with the compressive strain according to a power law with an exponent of 2.31 +/- 0.07. Moreover, the tangent modulus under cyclic loading varies exponentially with the compressive strain. The results of the study pave the way toward multiscale modeling of silica as well as reinforced silica aerogels.

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