Accelerated simulation of gelation

The formation of gels is a complex issue that has to be resolved to investigate manifold synthetic materials - among them: porous materials such as cement, high-quality glass fiber and geomaterials for radioactive waste sealing.

Being able to simulate the structural, mechanical and dynamical properties of gels would have far-reaching consequences to improve the synthetization of materials and to lengthen their lifetime. This requires rather demanding computational power, which is worsen by the fact that gels have weak long-distance ordering (which requires large simulation cells) and that the gelation is a slow process due to high energy barrier for bond formation.

In order to reproduce the gelation we coupled GCMC and Parallel tempering methods to enhance the formation of silicate chains and reduce the computational costs. Using such cost-efficient method, we were able to study the formation of alkali-silica gels that is key to understand concrete structures failure.