Predicting glass transition temperatures from short-time simulations of PMMA and PS

With the goal of predicting glass transition temperatures from short-time (50ps) simulation, all-atom molecular dynamics simulations were performed. Several new techniques for predicting glass transition temperatures for PMMA and PS are introduced.
One method calculates the effect of "cage" softening from mean square displacement, while another calculates the effect of dynamic heterogeneity in order to detect the change in underlying dynamics.
These results from short-time simulations were compared with results of conventional long-time diffusion simulations, which studies the growth rate of mean square displacement of atoms, monomers, and molecules as the temperature is varied.
These short-time simulation methods for predicting glass transition are very economical in computation resources as compared to the conventional diffusion or thermal expansion method.