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- Modelling polymers with side chains: MEH-PPV and P3HT
- Universidade Estadual Paulista (UNESP)
- Modelling polymers with side chains is always a challenge once the degrees of freedom are very high. In this study, we present a successful methodology to model poly[2-methoxy-5-(2′-ethyl-hexyloxy)-p-phenylenevinylene] (MEH-PPV) and poly[3-hexylthiophene] (P3HT) in solutions, taking into account the influence of side chains on the polymer conformation. Molecular dynamics and semi-empirical quantum mechanical methods were used for structure optimisation and evaluation of optical properties. The methodology allows to describe structural and optical characteristics of the polymers in a satisfactory way, as well as to evaluate some usual simplifications adopted for modelling these systems. Effective conjugation lengths of 8-14.6 and 21 monomers were obtained for MEH-PPV and P3HT, respectively, in accordance with experimental findings. In addition, anti/syn conformations of these polymers could be predicted based on intrinsic interactions of the lateral branches. © 2013 Copyright Taylor and Francis Group, LLC.
- Molecular Simulation, v. 39, n. 4, p. 309-321, 2013.
- Electronic structure calculation
- Modelling branched polymers
- Branched Polymer
- Effective conjugation length
- Electronic structure calculations
- Optical characteristics
- Quantum mechanical method
- Structure optimisation
- Electronic structure
- Molecular dynamics
- Optical properties
- Quantum theory
- Structural optimization
- Acesso restrito
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