Abstract
Polymers are, in some respects, ideal systems to study a structural glass transition. They do not crystallize easily and therefore one can study the freezing process at very small cooling rates that keep the fluid system in (meta-)stable equilibrium even close to the glass transition. One need not artificially introduce extremely high quenching rates in an experiment or a computer simulation to prevent crystallization. The drawback is that the single constituent of a model describing a polymer is already a complex system in itself with long internal relaxation times even in the liquid phase. It is therefore proposed to use abstract and numerically tractable models for the simulation of genuine properties of the glass transition in polymer melts. Results obtained for the glass transition of polymers using the bond fluctuation lattice model are presented. Simple model Hamiltonians are used to study the general properties of the transition and a mapping is described to optimize a choice of Hamiltonian for a simulation to model the glass transition of a given polymer. An application to the modelling of bisphenol-a-polycarbonate (BPA-PC) is presented.
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