Savedra, Ranylson Marcello LealMorais, Marlene Notélio Borges Luíza deSavedra, Melissa Fabíola Siqueira2023-08-172023-08-172022SAVEDRA, 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. 2023.1093-3263http://www.repositorio.ufop.br/jspui/handle/123456789/17251An 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.en-USrestritoSolvent effectsPolymer microstructureEntanglementsArtigo publicado em periodicohttps://www.sciencedirect.com/science/article/pii/S1093326322001589?via%3Dihubhttps://doi.org/10.1016/j.jmgm.2022.108279