title: Simulation study of the glass transition temperature in poly(methyl methacrylate).
abstract: The glass transition in syndiotactic poly (methyl methacrylate) has been studied through atomistic molecular dynamics simulations performed at temperatures in the range from 297 K to 684 K. The mean squared deviations of atoms, monomers, and molecules from their initial positions were analyzed by means of a technique that separates the effects of diffusive motion from the underlying vibrational motion. The diffusive motion shows a novel power-law variation with time, with an exponent that varies continuously from 0.5 below the glass transition temperature T(g) to 1 at high temperatures. The self part of the van Hove correlation functions for both hydrogen atoms and monomers shows structural arrest at the lowest temperature studied. A second peak in the atomic van Hove correlation is attributed to rotation of the CH3 group.
authors.affiliation: Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106-7079, USA.
authors.forename: Mesfin
authors.initials: M
authors.lastname: Tsige
authors.forename: P L
authors.initials: PL
authors.lastname: Taylor