Molecular Dynamics Simulations of Interaction between the Mixture of Glycerol and 1,6-Hexanediol and Silicon Dioxide Surface

Abstract

The interaction between amorphous silicon dioxide (SiO2) with surface (100) and mixture of glycerol and 1,6-hexanediol was simulated with periodic boundary conditions using the method of molecular dynamics. The properties of silicon dioxide depend on polarity of the groups of the surface. The simulation was respectively calculated that silicon dioxide surface with all silanol groups (Si-OH bonds) or all Si-O bonds interacts with hydroxyl of mixture of glycerol and 1,6-hexanediol in the paper. The results show that the peak of radial distribution function of hydroxyl of mixture on silicon dioxide surface with Si-O bonds is higher than that of the hydroxyl of the mixture on the surface with Si-OH bonds. And self-diffusion coefficient of hydroxyl of the mixture on the surface with the Si-O bonds was smaller than that of hydroxyl of the mixture on the surface with the Si-OH bonds. Interaction energy of silicon dioxide surface with Si-O bonds and the mixture is stronger than that of silicon dioxide surface with Si-O bonds and the mixture at different temperature respectively.