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95 results on '"Colmenero J"'

11. Dynamics of Water Absorbed in Polyamides

Author

Laurati, M., primary, Sotta, P., additional, Long, D. R., additional, Fillot, L.-A., additional, Arbe, A., additional, Alegrı̀a, A., additional, Embs, J. P., additional, Unruh, T., additional, Schneider, G. J., additional, and Colmenero, J., additional

Published
2012
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47. A Generalized Rouse Incoherent Scattering Functionfor Chain Dynamics of Unentangled Polymers in Dynamically AsymmetricBlends.

Author

Colmenero, J.

Subjects
*POLYMERS, *ETHYLENE compounds, *ASYMMETRY (Chemistry), *INCOHERENT scattering, *ADDITION polymerization, *METHYL methacrylate
Abstract

Thechain dynamics of unentangled polymers strongly deviates fromthe expected Rouse behavior when they form part of dynamically asymmetricpolymer blends. These are miscible systems where the two componentsdisplay very different segmental mobility (or glass transition). Thegeneralized Langevin equation formalism seems to be a suitable theoreticalframework for this situation. In this work, we have used an approximationbased on (i) a simplified generalized Langevin equation and (ii) thephenomenological result of nonexponential decay of the Rouse modelcorrelators in asymmetric polymer blends. In the framework of thisapproximation, we have deduced an incoherent scattering function forchain dynamics of unentangled polymers in asymmetric blends. Thisfunctionwhich in the Rouse limit reduces to the well-knownde Gennes expressionis validated by molecular dynamics simulationresults of a canonical asymmetric blend: poly(methyl methacrylate)/poly(ethyleneoxide). [ABSTRACT FROM AUTHOR]

Published
2013
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48. Dynamics of Poly(butyleneoxide) Well above the GlassTransition. A Fully Atomistic Molecular Dynamics Simulation Study.

Author

Colmenero, J., Brodeck, M., Arbe, A., and Richter, D.

Subjects
*POLYBUTENES, *GLASS transition temperature, *MOLECULAR dynamics, *COHERENCE (Optics), *HYDROGEN, *QUASIELASTIC neutron scattering
Abstract

We present fully atomistic molecular dynamics simulationson poly(butyleneoxide) (PBO) at a temperature well above the glass transition. Thecell is validated by direct comparison of the calculated intermediateincoherent scattering functions of the hydrogens with those obtainedfrom quasielastic neutron scattering (QENS) measurements [Gerstl, C.; Macromolecules2012, 45, 7293]. The informationcontained in the simulated atomic trajectories is first used to checkthe validity and explore the limits of the model used to interpretthe QENS results of that work, which extended also to other membersof the series of poly(alkylene oxide)s. Furthermore, the details ofthe segmental dynamics and the localized motions undergone by theside groups are unveiled from the simulations. Full rotations of thependant groups take place during the decaging of the main-chain segments. [ABSTRACT FROM AUTHOR]

Published
2013
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