1. A synergetic combination of neutron scattering, atomistic simulations and theoretical modelling
- Author
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Colmenero Juan, Alvarez Fernando, Arbe Arantxa, Ministerio de Economía y Competitividad (España), and Eusko Jaurlaritza
- Subjects
Physics ,QC1-999 - Abstract
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0. Trabajo presentado a: QENS/WINS 2014 - 11th International Conference on Quasielastic Neutron Scattering and 6th International Workshop on Inelastic Neutron Spectrometers Motivated by the proposition of a new theoretical ansatz [V.N. Novikov, K.S. Schweizer, A.P. Sokolov, J. Chem. Phys. 138, 164508 (2013)], we have revisited the question of the characterization of the collective response of polyisobutylene at intermediate length scales observed by neutron spin echo (NSE) experiments. The model, generalized for sublinear diffusion –as it is the case of glass-forming polymers– has been successfully applied by using the information on the total self-motions available from MD-simulations properly validated by direct comparison with experimental results. From the fits of the coherent NSE data, the collective time at Q → 0 has been extracted that agrees very well with compiled results from different experimental techniques directly accessing such relaxation time. We show that a unique temperature dependence governs both, the Q → 0 and Q →∞ asymptotic characteristic times. The generalized model also gives account for the modulation of the apparent activation energy of the collective times with the static structure factor. It mainly results from changes of the short-range order at inter-molecular length scales. We thank support from the projects IT-654-13 (GV) and MAT2012-31088.
- Published
- 2015