Molecular‐dynamics study of highly supercooled liquids: Dynamical singularities near the liquid‐glass transition

We report on the molecular‐dynamics (MD) study of the binary soft‐sphere fluids, focusing our attention on their dynamical properties of the supercooled fluid phase and the dynamical anomalies associated with the liquid‐glass transition. The time dependent behavior of the mean‐square displacement, intermediate scattering functions, both of the self (incoherent) and total correlations, also the dynamical structure factor and non‐Gaussian parameter (NGP) are examined. Because of a rather short time window searched by the MD simulation, it is only an apparent dynamical behavior (e.g. on the diffusion coefficient, the long‐time decay of the density autocorrelation function and so on) that we can observe through the MD simulation in the vicinity of the transition, in which the longest relaxation time far exceeds the time scale of the MD simulation. Therefore, it accompanies severe difficulties in practice with an accurate determination of the glass transition temperature of the system from the properties of th...