Mode-Coupling Theory for Structural and Conformational Dynamics of Polymer Melts

Mode-coupling theory for structural and conformational dynamics of polymer melts.

A mode-coupling theory for dense polymeric systems is developed which unifyingly incorporates the segmental cage effect relevant for structural slowing down and polymer chain conformational degrees of freedom. An ideal glass transition of polymer melts is predicted which becomes molecular-weight independent for large molecules. The theory provides a microscopic justification for the use of the ...

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...

The Dynamics of Silica Melts under High Pressure: Mode-Coupling Theory Results

The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory reproduces the experimentally known viscosity minimum (diffusivity maximum) as a function of density or pressure and explains it in terms of a corresponding min...

Nanoparticle Dynamics in Polymer Melts

Polymer-Mode-Coupling Theory of Finite-Size-Fluctuation Effects in Entangled Solutions, Melts, and Gels. 1. General Formulation and Predictions

The transport coefficients of dense polymeric fluids are approximately calculated from the microscopic intermolecular forces. The following finite molecular weight effects are discussed within the polymer-mode-coupling theory (PMC) and compared to the corresponding reptation/tube ideas: constraint release mechanism, spatial inhomogeneity of the entanglement constraints, and tracer polymer shape...