Molecular Dynamics Study of Thermomechanical Strength Enhancement in Silica Aerogel Reinforced with Paraffin Under External Electric Fields

Abstract

Aerogels are extremely porous, low-density solids with distinct thermal and mechanical characteristics. The addition of phase change materials (PCMs), such as paraffin, to silica aerogels, may greatly improve their functioning, especially for thermal energy applications. This work examines the mechanical performance of paraffin-reinforced silica aerogel (PRSA) in the presence of external electric fields, using molecular dynamics simulation to investigate the effects on stress-strain behavior, ultimate strength (US), Young's modulus (YM), and interaction energy. Simulations are conducted using electric field strengths ranging from 0.1 to 1.0 eV/& Aring;. The findings show a significant improvement in mechanical characteristics as the electric field strength rises. The composite's ultimate strength increases from 389.74 MPa at 0.1 eV/& Aring; to 638.95 MPa at 1.0 eV/& Aring;, while Young's modulus increases from 1001.19 MPa to 2178.11 MPa within the same range. These improvements suggested that the external electric field efficiently enhanced molecular interactions inside the composite, as seen by continuously negative interaction energy values ranging from -40.44 eV to -42.08 eV. This work shows that using an external electric field was a potential technique for improving the thermomechanical strength of PRSA. The results give useful insights for creating improved aerogel composites with customized mechanical characteristics, which might benefit a wide range of industrial and scientific applications that demand increased durability and performance under mechanical stress.