The relationship between nonexponential relaxation and molecular stiffness in aromatic model compounds

Privalko, V. P.; Ezquerra, Tiberio A.; Zolotukhin, M.G.; Baltà‐Calleja, F. J.; Nequlqueo, Gloria; García, Carlos Tejerizo; Campa, José G. de la; Abajo, Javier de

doi:10.1063/1.481094

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Reaction Course In Solids1

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Cited by 2 publications

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“…Privalko et al 288 have studied the a relaxation of a series of ether-ketone model compounds to quantity the effect of molecular stiffness on the dispersion parameter. The obtained values decrease with increasing stiffness and are within the theoretical bounds predicted for systems with spatial dimensionality varying from 2 to 1.…”

Section: Reaction Course In Solidsmentioning

confidence: 99%

4 Dispersive kinetics

Płonka¹

2001

Annu. Rep. Prog. Chem., Sect. C

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Section: Reaction Course In Solidsmentioning

confidence: 99%

4 Dispersive kinetics

Płonka¹

2001

Annu. Rep. Prog. Chem., Sect. C

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Role of local structure on motions on the potential energy landscape for a model supercooled polymer

Jain

Pablo

2005

The Journal of Chemical Physics

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We have conducted detailed Monte Carlo and molecular dynamics simulations of a model glass forming polymeric system near its apparent glass transition temperature. We have characterized the local structure of the glass using a Voronoi-Delaunay analysis of local particle arrangements. After a perturbative face elimination, we find that a significant fraction of Voronoi polyhedra consist of 12 pentagonal faces, a sign of icosahedral ordering. Further, we have identified metabasins of particle vibrations on the potential energy landscape on the basis of persistence of particle positions and neighbors over a simulated trajectory. We find that the residence times for vibrations are correlated with a particular Voronoi volume and number of neighbors of a particle; the largest metabasins correspond to particles whose average Voronoi volume is close to the value expected on the basis of the density, and whose approximate number of neighbors is close to 12. The local distortion around a particle, measured in terms of the tetrahedricity of the Delaunay simplices, reveals that the particles with a higher degree of local distortion are likely to transition faster to a neighboring metabasin. In addition to the transition between metabasins, we have also examined the influence of vibrations at inherent structures ͑IS͒ on the local structure, and find that the the low frequency modes at the IS exhibit the greatest curvature with respect to the local structure. We believe that these results establish an important connection between the local structure of glass formers and the activated dynamics, thereby providing insights into the origins of dynamic heterogeneities.

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The relationship between nonexponential relaxation and molecular stiffness in aromatic model compounds

Cited by 2 publications

References 26 publications

4 Dispersive kinetics

4 Dispersive kinetics

Role of local structure on motions on the potential energy landscape for a model supercooled polymer

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