Modelling polymers with side chains: MEH-PPV and P3HT

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorBatagin-Neto, A.
dc.creatorOliveira, E. F.
dc.creatorGraeff, C. F O
dc.creatorLavarda, F. C.
dc.date2014-05-27T11:28:46Z
dc.date2016-10-25T18:46:05Z
dc.date2014-05-27T11:28:46Z
dc.date2016-10-25T18:46:05Z
dc.date2013-04-01
dc.date.accessioned2017-04-06T02:18:24Z
dc.date.available2017-04-06T02:18:24Z
dc.identifierMolecular Simulation, v. 39, n. 4, p. 309-321, 2013.
dc.identifier0892-7022
dc.identifier1029-0435
dc.identifierhttp://hdl.handle.net/11449/74955
dc.identifierhttp://acervodigital.unesp.br/handle/11449/74955
dc.identifier10.1080/08927022.2012.724174
dc.identifierWOS:000315942900007
dc.identifier2-s2.0-84875871928
dc.identifier0000-0003-0162-8273
dc.identifierhttp://dx.doi.org/10.1080/08927022.2012.724174
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/895714
dc.descriptionModelling 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.
dc.languageeng
dc.relationMolecular Simulation
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectElectronic structure calculation
dc.subjectMEH-PPV
dc.subjectModelling branched polymers
dc.subjectP3HT
dc.subjectBranched Polymer
dc.subjectEffective conjugation length
dc.subjectElectronic structure calculations
dc.subjectOptical characteristics
dc.subjectQuantum mechanical method
dc.subjectStructure optimisation
dc.subjectConformations
dc.subjectElectronic structure
dc.subjectMolecular dynamics
dc.subjectOptical properties
dc.subjectQuantum theory
dc.subjectStructural optimization
dc.subjectPolymers
dc.titleModelling polymers with side chains: MEH-PPV and P3HT
dc.typeOtro


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