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Molecular Dynamics

Multiscale Models

Virtual Lab

@ West Virginia University

Computational Modeling of Mechanical Properties of Silica Aerogels and Xerogels using Molecular Dynamics Simulations

By: Sandro Rivas


Aerogels and xerogels are nanoporous structures with interesting properties from both a scientific and industrial points of view; but with limited applications due to the lack means to control their properties. The goal of this project is to implement computational models of silica aerogels and xerogels using molecular dynamics simulations. Those computational models are used as tools to improve the understanding of the materialís structure and properties.


Silica aerogels and xerogels are material with a lot of potential for applications such as catalysts, fuel cells, high performance windows, supercapacitors, heat barriers, particle traps, ultrasound probes, and ion exchange media. However, several of those possible applications are hindered by the brittleness and lack of toughness of these materials. Therefore improving the mechanical properties of aerogels and xerogels have become an important need.


Computer models help understanding the relation between the materialís structural characteristics and mechanical properties. They also allow modeling the response of the material under different conditions in a cheaper way than laboratory experiments.

Samples of silica aerogels and xerogels created using molecular dynamics simulations.

Model of a tension test of a silica aerogel sample where high-speed areas, appearing as flashes of red color, indicate breaking of the structure Click on the figure to see an anymation (slow).

Plot of the relation between elastic modulus of aerogels and xerogels and density of the samples, including a comparison with experimental results.