91 / 2019-11-04 21:31:14

Performance Analysis on Vashishta Force Field for Thermal Properties Prediction of Silica Aerogel

Vashishta force field, Thermal properties prediction, Silica aerogel

Vashishta force field is a many-body force field developed by Vashishta et al., which was proposed to describe the atomic interactions of silica in molecular dynamics simulations. [1,2] It has been used to predict the mechanical properties of silica aerogel for many times, while rare for the thermal properties of silica aerogel. This work uses Vashishta force field to predict thermal conductivity and density of state of silica aerogel. Subsequently, the calculated results are compared to other numerical and experimental data to evaluate the performance of Vashishta force field for the thermal properties prediction of silica aerogel.
We have calculated the solid thermal conductivity of silica aerogel as a function of density. The results are plotted in figure 1, with some published data presented together. It is found that the relationship between thermal condutivity and density can be expressed by a power law.