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Title

Temperature-dependent dynamics of polyalkylthiophene conjugated polymers: a combined neutron scattering and simulation study

AuthorsGuilbert, Anne A. Y.; Urbina, Antonio; Abad, Jose; Díaz-Paniagua, Carlos; Batallán, Francisco J. CSIC; Seydel, Tilo; Zbiri, Mohamed; García-Sakai, Victoria; Nelson, Jenny
Issue Date24-Nov-2015
PublisherAmerican Chemical Society
CitationChemistry of Materials 27(22): 7652-7661 (2015)
AbstractThe dynamics of conjugated polymers are known to influence the performance of optoelectronic devices. Polyalkylthiophenes are a widely studied class of conjugated polymers, which exhibit a glass transition around room temperature and consequently are sensitive to temperature variations. We studied the dynamics of two polyalkylthiophenes of different side chain lengths (hexyl and octyl) as a function of temperature, by comparing their quasi-elastic neutron scattering (QENS) with molecular dynamics simulations (MD). We found a good agreement between the simulated and experimental data within the explored time window (of ∼4 ns), demonstrating that the force fields used in MD simulations are appropriate and that the QENS technique can be used as a validation of such force fields. Using MD allows us to identify and to assign contributions to the QENS signal from different parts of the polymers and to determine the activation energies of the different motions.
Publisher version (URL)https://doi.org/10.1021/acs.chemmater.5b03001
URIhttp://hdl.handle.net/10261/183199
DOIhttp://dx.doi.org/10.1021/acs.chemmater.5b03001
Identifiersdoi: 10.1021/acs.chemmater.5b03001
e-issn: 1520-5002
issn: 0897-4756
Appears in Collections:(ICMM) Artículos
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