Influence mechanism of nano-SiO2 on water molecular diffusion at liquid-solid interface of natural ester and cellulose

Abstract

It is necessary to study the micro mechanism of water diffusion behavior at the liquid-solid interface between natural esters and cellulose by adding nanoparticles to natural esters, the unmodified and nano-SiO₂ modified natural ester-cellulose mixing models were established by molecular simulation technology. The effects of nanoparticles on the moisture at the liquid-solid interface in the natural ester-cellulose insulation system were analyzed from the perspectives of relative concentration distribution, density field, interaction energy and hydrogen bonding. The simulation results show that water molecules in natural ester tend to diffuse from natural ester to cellulose in all models, the binding effect of water molecules on cellulose in the nano-modified model is weakened, and the water peak in cellulose is reduced by 57% compared with the unmodified model, so that the moisture impurities in the nano-modified model cellulose are absorbed to the natural ester-cellulose interface, reducing the damage of moisture to the cellulose, which helps to improve the resistance of the natural ester-cellulose insulation combination aging ability.