Publication:
Host/Guest Simulation of Fluorescent Probes Adsorbed into Low-Density Polyethylene, 1. Excimer Formation of 1,3-Di(1-pyrenyl)propane

dc.affiliation.dptoUC3M. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Químicaes
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Polímeros y Compositeses
dc.contributor.authorPozuelo de Diego, Javier
dc.contributor.authorDib Zambon Atvars, Teresa
dc.contributor.authorBravo de Pedro, Julio
dc.contributor.authorBaselga Llidó, Juan
dc.date.accessioned2017-11-17T11:36:25Z
dc.date.available2017-11-17T11:36:25Z
dc.date.issued2001-11
dc.description.abstractMolecular dynamics and Rotational Isomer State/Monte Carlo techniques with a Dreiding 1.01 Force Field are employed to study the excimer formation of isolated 1,3-di(1-pyrenyl)propane and the probe adsorbed into a low-density polyethylene (LDPE) matrix model. The probability of formation of each molecular conformer at several temperatures was calculated using these theoretical techniques. Conformational statistical analysis of the four torsion angles (ϕ₁, ϕ₂, θ₁, θ₂) of Py3MPy showed that the angles —C—Cᵃʳ— (ϕ₁, ϕ₂) present two states c ± = ±90°; and the angles —C—C— (θ₁, θ₂), the three trans states = 180°, g ± = ±60°. The correlation of θ₁–θ₂ torsion angles showed that the most probable pairs were g⁺g⁻ and g⁻g⁺ for the excimer-like specimens, although these angles are distorted because of interactions with the polymer matrix. The temperature dependence of the excimer-formation probability revealed that this process was thermodynamically controlled in the isolated case. When the probe was adsorbed into the LDPE matrix, the excimer formation process was reversed at T = 375 K. At T > 375 K, the behavior was similar to the isolated case but, at T < 375 K, excimer formation probability increased with temperature as found experimentally by steady-state fluorescence spectroscopy. This temperature was coincident with the onset of the LDPE melting process, determined experimentally by thermal analysis.en
dc.description.sponsorshipThe authors wish to thank Brite EuRam programme (BE97-4472) and CAM (07N/0002/1998) for support.en
dc.format.extent8
dc.format.mimetypeapplication/pdf
dc.identifier.bibliographicCitationPozuelo, J., Atvars, T. D. Z., Bravo, J. & Baselga, J. (2001). Host/Guest Simulation of Fluorescent Probes Adsorbed into Low-Density Polyethylene, 1. Excimer Formation of 1,3-Di(1-pyrenyl)propane. Macromolecular Theory and Simulations, 10 (9), pp. 808-815.en
dc.identifier.doihttps://dx.doi.org/10.1002/1521-3919(20011101)10:9<808::AID-MATS808>3.0.CO;2-I
dc.identifier.issn1022-1344
dc.identifier.publicationfirstpage808
dc.identifier.publicationissue9
dc.identifier.publicationlastpage815
dc.identifier.publicationtitleMacromolecular Theory and Simulationsen
dc.identifier.publicationvolume10
dc.identifier.urihttps://hdl.handle.net/10016/25876
dc.identifier.uxxiAR/0000010784
dc.language.isoeng
dc.publisherJohn Wiley & Sons, Inc.en
dc.relation.projectIDinfo:eu-repo/grantAgreement/BE97/4472
dc.relation.projectIDComunidad de Madrid. CAM (07N/0002/1998)es
dc.rights© Wiley, 2001
dc.rights.accessRightsopen access
dc.subject.ecienciaMaterialeses
dc.subject.ecienciaQuímicaes
dc.subject.other1,3-di(1-pyrenyl)propaneen
dc.subject.otherFluorescenceen
dc.subject.otherMonte Carlo simulationen
dc.subject.otherMolecular dynamicsen
dc.subject.otherPolyethylene (PE)en
dc.titleHost/Guest Simulation of Fluorescent Probes Adsorbed into Low-Density Polyethylene, 1. Excimer Formation of 1,3-Di(1-pyrenyl)propaneen
dc.typeresearch article*
dc.type.hasVersionAM*
dspace.entity.typePublication
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