MICROSTRUCTURE PROFILE TO DIFFERENTIATE THE MORPHOLOGY OF POLYMERIC FILMS

Published in 12/12/2023 - ISBN: 978-65-272-0088-8

Paper Title
MICROSTRUCTURE PROFILE TO DIFFERENTIATE THE MORPHOLOGY OF POLYMERIC FILMS
Authors
  • Jorge Otto Roque Figueroa
  • Melissa F. Siqueira Savedra
  • Ranylson Marcello Leal Savedra
Modality
Pôster
Subject area
Simulação computacional / Teoria
Publishing Date
12/12/2023
Country of Publishing
Brasil
Language of Publishing
Inglês
Paper Page
https://www.even3.com.br/anais/workshop-do-ineo-2023/613433-microstructure-profile-to-differentiate-the-morphology-of-polymeric-films
ISBN
978-65-272-0088-8
Keywords
Molecular dynamic simulations, P3HT, Microstructure
Summary
Controlling the polymer's morphology is crucial to obtain highly efficient organic photovoltaics (OPVs) cells, which are competitive with silicon counterparts. Poly(3-hexylthiophene) (P3HT) is extensively applied and studied as an electron donor in heterojunctions for OPVs, beyond its low cost of production, regioregularity, and high chemical stability, which make this polymer a reference for these applications. Solubility and miscibility are essential in forming the microstructure of organic semiconductors, but concepts to describe and understand the dynamic for the formation of microstructure during drying are still missing. To address the solvent-polymer interplays, in this work, we compare the morphology of three P3HT films obtained from different procedures: (i) using a good solvent (o-dichlorobenzene), (ii) using a poor solvent (trichlorobenzene), and (iii) without solvent. We used atomistic molecular dynamic simulations employing the parameters of OPLS-AA force field, widely used for various organic materials, and the atomic charges calculated by the density functional theory (DFT) with the hybrid functional PBE0 associated with the cc-pVTZ basis set. This force field is implemented in the open-source software GROMACS. Each film is composed of fifty oligomers with 30-mers randomly distributed in a cubic box, and the solvents were gradually removed in equal amounts in fourteen steps. All analyses were carried out within a simulation trajectory with 100 ns. These procedures have shown sensitivity to distinguishing the microstructures of each film. It is supported by the density distributions of the rings and intermolecular radial distribution functions (RDFs) results. We observed that the polarity of the solvent has a significant effect on the molecular packing, and from their microstructure, it was possible to find different morphological properties. Besides, the films produced from trichlorobenzene and without solvent showed entanglement majority topological, while the one obtained from o-dichlorobenzene is mainly cohesional. However, the results clearly show that the film obtained from the o-dichlorobenzene preserved planar chains more than the other films. Acknowledgements: UFOP, INEO/INCT and CNPq.
Title of the Event
Workshop do INEO 2023
City of the Event
Nazaré Paulista
Title of the Proceedings of the event
Anais do Workshop INEO 2023
Name of the Publisher
Even3
Means of Dissemination
Meio Digital

How to cite

FIGUEROA, Jorge Otto Roque; SAVEDRA, Melissa F. Siqueira; SAVEDRA, Ranylson Marcello Leal. MICROSTRUCTURE PROFILE TO DIFFERENTIATE THE MORPHOLOGY OF POLYMERIC FILMS.. In: Anais do workshop INEO 2023. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2023. Available in: https//www.even3.com.br/anais/workshop-do-ineo-2023/613433-MICROSTRUCTURE-PROFILE-TO-DIFFERENTIATE-THE-MORPHOLOGY-OF-POLYMERIC-FILMS. Access in: 02/11/2024

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