Forschungs- & Entwicklungsinformationsdienst der Gemeinschaft - CORDIS

Methodology to generate equilibrated atomistic structures of polymers with a non-linear molecular architecture (branched polymers)

The result is a state-of-the-art Monte Carlo algorithm, based on the use of an advanced set of chain-connectivity altering moves, for the simulation of long-chain, polyethylene (PE) melts, with a linear and a non-linear molecular architecture. The code can handle both monodisperse and polydisperse systems.

In the course of the project, the code was successfully applied in the simulation of model H-shaped PE systems. These consist of PE chains possessing a main backbone (a “crossbar”) trapped between two branch points each of which is linked to two dangling arms.

In addition to providing rigorous estimates of the thermodynamic and conformational properties of H-polymers, the code provided a large number of uncorrelated and fully equilibrated (at all length scales) configurations for subsequent Molecular Dynamics (MD) studies.

This allowed us to successfully predict the following properties (among others) of H-shaped PE melts:
- Branch point friction,
- Diffusivity of chain center-of-mass,
- Spectrum of relaxation times,
- Zero shear rate viscosity

The developed software has opened up the way toward the simulation of the viscoelastic properties of polymers bearing long or short branches along their backbone. In connection with groups specializing in non-equilibrium molecular dynamics (NEMD) simulations, it can be used to explain the unique strain-hardening properties of branched PE melts and their performance superiority in fluid-flow processing operations over linear polymer melts.

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