On the microstructures of the bulk of P3HT amorphous films obtained from two protocols : insights from molecular dynamics simulations.

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dc.contributor.authorSavedra, Ranylson Marcello Leal
dc.contributor.authorMorais, Marlene Notélio Borges Luíza de
dc.contributor.authorSavedra, Melissa Fabíola Siqueira
dc.date.accessioned2023-08-17T21:06:17Z
dc.date.available2023-08-17T21:06:17Z
dc.date.issued2022pt_BR
dc.description.abstractAn influential factor for the microstructure of semiconductor polymer films is the solvent chosen for their pro- cessing and subsequent performance as an active layer in electronic and optical devices. In this paper, we address the solvent-polymer interplays by reporting a comparison between the microstructure of the bulk of poly(3- hexylthiophene) (P3HT) films formed from two different simulation methodologies: using the o-dichloroben- zene (ODCB) as an aggregation chain parameter and a solvent-free protocol. In comparison to the length of an ideal planar chain, the solvent caused an average reduction of 12% of oligomer chains. Whereas, in the other film, the reduction was around 30%. Furthermore, the solvent allowed pathways of π-interactions due to the cohesional-like distribution of the chains, indicating that the solvent also induces chain orientation affecting its microstructure.pt_BR
dc.identifier.citationSAVEDRA, R. M. L.; MORAIS, M. N. B. L. de; SAVEDRA, M. F. S. On the microstructures of the bulk of P3HT amorphous films obtained from two protocols: insights from molecular dynamics simulations. Journal of Molecular Graphics and Modelling, v. 117, artigo 108279, dez. 2022. Disponível em: <https://www.sciencedirect.com/science/article/pii/S1093326322001589?via%3Dihub>. Acesso em: 06 jul. 2023.pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.jmgm.2022.108279pt_BR
dc.identifier.issn1093-3263
dc.identifier.urihttp://www.repositorio.ufop.br/jspui/handle/123456789/17251
dc.identifier.uri2https://www.sciencedirect.com/science/article/pii/S1093326322001589?via%3Dihubpt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectSolvent effectspt_BR
dc.subjectPolymer microstructurept_BR
dc.subjectEntanglementspt_BR
dc.titleOn the microstructures of the bulk of P3HT amorphous films obtained from two protocols : insights from molecular dynamics simulations.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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