Mechanical characterization of amorphous silica material and nanoparticle formation via computational approach

Amorphous silica is widely used in advanced materials and nanocomposites due to its unique mechanical and structural properties. Understanding its mechanical behavior and the characteristics of silica nanoparticles is essential for optimizing their performance in various applications. This study numerically investigates the mechanical properties of amorphous silica material and the formation of silica nanoparticles using Molecular Dynamics (MD) simulations. Amorphous silica is generated from a crystalline structure through a melt-and-quench procedure. To determine its mechanical properties, six virtual mechanical tests are performed to compute the apparent elasticity tensor, from which the elastic moduli are extracted via an isotropic projection. The results indicate that amorphous silica exhibits nearly isotropic mechanical behavior, with high stiffness characterized by a bulk modulus of 36.84 GPa, a shear modulus of 30.49 GPa, a Young’s modulus of 71.69 GPa, and a Poisson’s ratio of 0.18. Additionally, the study explores the formation of silica nanoparticles with radii of 1.5 nm, 3.0 nm, and 4.8 nm. The analysis reveals that surface roughness increases as nanoparticle size decreases, which may have implications for interfacial interactions in composite materials. These findings contribute to the understanding of amorphous silica’s mechanical behavior and its potential application as a reinforcing nanomaterial in polymer composites