@article{Guilbert:2015:10.1021/acs.chemmater.5b03001,
author = {Guilbert, AAY and Urbina, A and Abad, J and Diaz-Paniagua, C and Batallan, F and Seydel, T and Zbiri, M and Garcia-Sakai, V and Nelson, J},
doi = {10.1021/acs.chemmater.5b03001},
journal = {Chemistry of Materials},
pages = {7652--7661},
title = {Temperature-dependent dynamics of polyalkylthiophene conjugated polymers: a combined neutron scattering and simulation study},
url = {http://dx.doi.org/10.1021/acs.chemmater.5b03001},
volume = {27},
year = {2015}
}

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TY  - JOUR
AB  - The 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.
AU  - Guilbert,AAY
AU  - Urbina,A
AU  - Abad,J
AU  - Diaz-Paniagua,C
AU  - Batallan,F
AU  - Seydel,T
AU  - Zbiri,M
AU  - Garcia-Sakai,V
AU  - Nelson,J
DO  - 10.1021/acs.chemmater.5b03001
EP  - 7661
PY  - 2015///
SN  - 1520-5002
SP  - 7652
TI  - Temperature-dependent dynamics of polyalkylthiophene conjugated polymers: a combined neutron scattering and simulation study
T2  - Chemistry of Materials
UR  - http://dx.doi.org/10.1021/acs.chemmater.5b03001
UR  - http://hdl.handle.net/10044/1/33742
VL  - 27
ER  - 

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