Dynamic arrest in polymer melts: competition between packing and intramolecular barriers.

The role of intramolecular barriers on the glass transition of polymers: Computer simulations versus mode coupling theory.

We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are analyzed within the framework of the mode coupling theory (MCT). Critical nonergodicity parameters, critical temperatures, and dynamic exponents are obtained...

Slow process in confined polymer melts: layer exchange dynamics at a polymer solid interface.

Employing Molecular Dynamics simulations of a chemically realistic model of 1,4-polybutadiene between graphite walls we show that the mass exchange between layers close to the walls is a slow process already in the melt state. For the glass transition of confined polymers this process competes with the slowing down due to packing effects and intramolecular rotation barriers.

From caging to Rouse dynamics in polymer melts with intramolecular barriers: a critical test of the mode coupling theory.

By means of computer simulations and solution of the equations of the mode coupling theory (MCT), we investigate the role of the intramolecular barriers on several dynamic aspects of nonentangled polymers. The investigated dynamic range extends from the caging regime characteristic of glass-formers to the relaxation of the chain Rouse modes. We review our recent work on this question, provide n...

comparison between to versions of the SAFT EOS in the study of PVT and VLE phase behavior of pure polymer melts and binary polymer solutions

Effect of chain stiffness and temperature on the dynamics and microstructure of crystallizable bead-spring polymer melts.

We contrast the dynamics in model unentangled polymer melts of chains of three different stiffnesses: flexible, intermediate, and rodlike. Flexible and rodlike chains, which readily solidify into close-packed crystals (respectively, with randomly oriented and nematically aligned chains), display simple melt dynamics with Arrhenius temperature dependence and a discontinuous change upon solidific...