Simulations were used to study the diffusion behavior of amorphous silica with hydroxyl groups. A Muliken analysis was used for determination of the initial charge status of simulated systems having various hydroxyl contents. Modified BKS potentials for the interactions between introduced hydroxyl groups and other atoms were adopted in these molecular dynamics simulations. Short-range atomic arrangements and self-diffusion coefficients of hydroxyl-doped amorphous silica systems were calculated and compared with those of pure amorphous silica. The results suggested that doped hydroxyl groups played an important role in the mobility of atoms.

Molecular Dynamics Study of Diffusion Behavior in Amorphous Silica with Hydroxyl Group. Zhang, F., Zhu, Q., Ding, Y., Zhang, Y., Zhang, D., Li, Z.: Key Engineering Materials, 2008, 368-372[2], 1677-9