Adsorption behavior of SiO2 coatings on CaF2 crystal planes: Molecular dynamics simulation and preparation

In this study, the adsorption effect of SiO2 on the surface of CaF2 nanospheres was studied by molecular dynamics simulation. By analyzing the radial distribution function, relative concentration and adsorption energy, it is determined that SiO2 has a good adsorption effect on the surface of CaF2 nanospheres when the temperature is 313-333 K and the concentration of SiO2 is 1 g/mL. The CaF2 @SiO2 nanomaterials with good surface morphology were prepared by using the temperature and SiO2 concentration determined by the simulation experiment. The CaF2 @SiO2 nanomaterials were characterized by transmission electron microscopy (TEM) and X-ray diffraction.

Automated summary

The adsorption effect of SiO2 on the surface of CaF2 nanospheres was studied using molecular dynamics simulation. By analyzing the radial distribution function, relative concentration, and adsorption energy, it was determined that SiO2 has a good adsorption effect on the surface of CaF2 nanospheres at temperatures between 313-333 K and with a SiO2 concentration of 1 g/mL. The CaF2 @SiO2 nanomaterials with good surface morphology were prepared based on the determined temperature and SiO2 concentration, and characterized using transmission electron microscopy (TEM) and X-ray diffraction.