The Vogel−Fulcher−Tamman Equation Investigated by Atomistic Simulation with Regard to the Adam−Gibbs Model

Abstract

Many efforts in experimental and theory are dedicated to study the puzzling problem of glass transition. With the involvement of molecular modeling, a fresh look at this intricate phenomenon was taken. Nevertheless, the difficulty to accurately probe all the domains of times necessary to describe this process still remains. Moreover, using a full-atomic description to account for equilibrated systems has been called into question. However, such depiction offers a special regard since it could deal with small modifications in the polymer architecture. From an appropriate selection of phase space, it was shown that atomistic simulation was able to link simulated and experimental glass transition temperatures of vinylic polymers using the established Williams−Landel−Ferry equation. Consequently, atomic insight into the glass transition phenomenon can be gained from a comparison of simulated data with actual models and experimental data. In this paper, the different parameters intervening in the Vogel−Fulcher...