Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of water.

Polyethylene (PE) is used widely as an electrical insulating material. However, the deterioration of its insulating ability is accelerated by exposure to a humid environment. To prevent the influence of water molecules, mixing 2,3-dihydroxypropyl octadecanoate-known as glycerol monostearate (GMS)-into PE has been proposed. However, the physical mechanism underlying the effect of GMS remains unclear. In the present study, the behavior of water molecules in amorphous PE with and without GMS molecule(s) was investigated in terms of diffusion and clustering using molecular dynamics (MD) simulations. Analyzing the mean square displacement (MSD), diffusion coefficient and radial distribution function (RDF) of the water molecules revealed that GMS contributed to suppressing the diffusion and dispersion of water molecules. Furthermore, it was demonstrated that, in the case of 4 wt% GMS and less than 2 wt% water, GMS contributes to reducing the diffusion coefficient of water molecules but does not change the glass transition temperature (T g) of the system drastically.