Molecular dynamics simulations of the effect of shape and size of SiO2 nanoparticle dopants on insulation paper cellulose

摘要

The effect of silica nanoparticle (Nano-SiO₂) dopants on insulation paper cellulose, and the interaction between them, was investigated using molecular dynamics simulations. The mechanical properties, interactions, and cellulose-Nano-SiO₂ compatibility of composite models of cellulose doped with Nano-SiO₂ were studied. An increase in Nano-SiO₂ size leads to a decrease in the mechanical properties, and a decrease in the anti-deformation ability of the composite model. The binding energies and bond energies per surface area of the composite models indicate that the bonding interaction between spherical Nano-SiO₂ and cellulose is the strongest among the four different Nano-SiO₂ shapes that are investigated. The solubilities of the four composite models decrease with increasing Nano-SiO₂ size, and the difference between the solubility of pure cellulose and those of the composite models increases with increasing Nano-SiO₂ size. Good doping effects with the highest cellulose-Nano-SiO₂ compatibility are achieved for the cellulose model doped with spherical Nano-SiO₂ of 10 ? in diameter. These findings provide a method for modifying the mechanical properties of cellulose by doping, perhaps for improving insulation dielectrics.