A numerical study of external heat flux effect on the mechanical properties of paraffin phase change material-reinforced silica Aerogel: A molecular dynamics approach

The mechanical properties of paraffin-reinforced silica aerogel are important to ensure structural integrity in industrial applications, inform material development, and optimize overall performance and durability. Moreover, they contribute to innovative material research and the development of advanced materials with improved strength and multifunctional properties. This study aimed to examine the mechanical performance of paraffin-reinforced silica aerogel by focusing on the ultimate strength, Young's modulus, and stress–strain curve values affected by different ratios of external heat flux (0.1 to 1.0 W/m2) using molecular dynamics simulation. The results show that by increasing the external heat flux from 0.1 to 0.3 W/m2, the ultimate strength, Young's modulus of the simulated sample increased from 414.91 and 1223.87 MPa to 421.39 and 1288.66 MPa, respectively. Furthermore, by further increasing the heat flux to 1.0 W/m2, the mentioned parameters declined to 409.61 and 1276.88 MPa, respectively. Additionally, the study showed that higher heat flux levels caused an increase in the amplitude of atomic fluctuations, leading to a decrease in the physical stability of sample. The findings indicate the significant effect of external heat flux on the mechanical properties of aerogel, and highlight its potential to either impair or improve the mechanical strength of structure with implications for various industries.