Molecular dynamics simulation was performed to study the diffusion and phase separation process in binary Lennard-Jones liquid. It was found that the growth of phase separation with temperature could be divided into two stages. The first was the fast-growth at high temperatures and the second was the steady-growth at low temperatures. Diffusion activation energy in the phase separation system was not a constant, but a function of temperature and follows the relationship, E = a + bTc. The influence of the sizes of the components on the phase separation was also considered. The results showed that the diffusivity increased when the component size decreased. This facilitates phase separation.

Molecular Dynamics Study of the Phase Separation and Diffusion in Lennard-Jones Binary Liquid. Li, M.L., Zhang, D., Sun, H.N., Fu, X.Y., Yao, X.W., Li, C., Duan, Y.P., Yan, Y., Mu, H.C., Sun, M.H.: Acta Physica Sinica, 2008, 57[11], 7157-63