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Investigators from National Technical University Zero in on Styrenes

February 28, 2014

By a News Reporter-Staff News Editor at Science Letter -- Current study results on Styrenes have been published. According to news originating from Athens, Greece, by NewsRx correspondents, research stated, "The polymer dynamics of homogeneous C-60-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained representation, in which each polystyrene repeat unit is mapped into a single 'superatom' and each fullerene is viewed as a spherical shell. Equilibration of coarse-grained polymer-nanoparticle systems at all length scales is achieved via connectivity-altering Monte Carlo simulations. (b) An atomistic representation, where both nanoparticles and polymer chains are represented in terms of united-atom forcefields."

Our news journalists obtained a quote from the research from National Technical University, "Initial configurations for atomistic molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analyzing MD. trajectories under constant energy, the segmental dynamics of polystyrene (for neat and filled systems) is characterized in terms of bond orientation time autocorrelation functions. Nanocomposite systems are found to exhibit slightly slower segmental dynamics than the unfilled ones, in good agreement with available experimental data. Moreover, by employing Voronoi tessellation of the simulation box, the mean-squared displacement of backbone carbon atoms is quantified in the vicinity of each fullerene molecule. Fullerenes are found to suppress the average motion of polymeric chains, in agreement with neutron scattering data, while slightly increasing the dynamic and stress heterogeneity of the melt."

According to the news editors, the research concluded: "Atomic-level and local (per Voronoi cell) stress distributions are reported for the pure and the filled systems."

For more information on this research see: Local Segmental Dynamics and Stresses in Polystyrene-C-60 Mixtures. Macromolecules, 2014;47(1):387-404. Macromolecules can be contacted at: Amer Chemical Soc, 1155 16TH St, NW, Washington, DC 20036, USA. (American Chemical Society -; Macromolecules -

The news correspondents report that additional information may be obtained from G.G. Vogiatzis, National Technical University of Athens, Sch Chem Engn, GR-15780 Athens, Greece (see also Styrenes).

Keywords for this news article include: Athens, Greece, Europe, Fullerenes, Polystyrenes, Nanotechnology, Benzene Derivatives, Benzylidene Compounds, Emerging Technologies

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Source: Science Letter

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