Publication:
Glass transition temperature of low molecular weight poly(3-aminopropyl methyl siloxane). A molecular dynamics study

dc.affiliation.dptoUC3M. Departamento de Ciencia e Ingeniería de Materiales e Ingeniería Químicaes
dc.affiliation.grupoinvUC3M. Grupo de Investigación: Polímeros y Compositeses
dc.contributor.authorBaselga Llidó, Juan
dc.contributor.authorPozuelo de Diego, Javier
dc.date.accessioned2017-04-17T12:02:50Z
dc.date.available2017-04-17T12:02:50Z
dc.date.issued2002-09-06
dc.description.abstractThe average specific volume of the model poly(3-aminopropyl methyl siloxane) as a function of temperature near the glass transition was computed from molecular dynamics simulations. The glass transition temperature was defined as the slop intersection around 210 K, a value similar to that of the experimental result. Globular polymer shaped chains were observed where the chain is closed upon itself. Three amino groups of amino propylene chains were located in the center and the rest of the amino groups were situated outside the main chain. The glass transition temperature of this low molecular weight polymer strongly depends on the binding energies between chains. The intersection of binding energy slopes defines a temperature of 213 K near the glass transition temperature. The most important contributions to the glass transition changes were the electrostatic binding contributions. The Van der Waals contributions in the volume changes were less important. The chain mobility was evaluated by the transition between angles for the states trans, g⁺ and g⁻. The glass transition temperature observed experimentally, 208±2 K, is due to cooperative movements of two different torsion angles, (O–Si) and (Si–C) of the main chain and the lateral chain, respectively, and its rotational mobility. Self-diffusion constant variation for all polymer atoms with the temperature is a probe that the polymer chain cooperative movement had started at temperatures around the glass transition temperature.en
dc.description.sponsorshipThis work was supported by the CAM through Grant 07N/0002/1998.en
dc.format.extent7
dc.format.mimetypeapplication/pdf
dc.identifier.bibliographicCitationPolymer, 2002, 43 (22), pp.: 6049-6055.
dc.identifier.doidx.doi.org/10.1016/S0032-3861(02)00442-1
dc.identifier.issn0032-3861
dc.identifier.publicationfirstpage6049
dc.identifier.publicationissue22
dc.identifier.publicationlastpage6055
dc.identifier.publicationtitlePolymeren
dc.identifier.publicationvolume43
dc.identifier.urihttps://hdl.handle.net/10016/24484
dc.identifier.uxxiAR/0000010788
dc.language.isoeng
dc.publisherElsevier
dc.rights© Elsevier, 2002
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subject.ecienciaMaterialeses
dc.subject.ecienciaQuímicaes
dc.subject.otherMolecular dynamicsen
dc.subject.otherGlass transition temperatureen
dc.subject.otherSiloxaneen
dc.titleGlass transition temperature of low molecular weight poly(3-aminopropyl methyl siloxane). A molecular dynamics studyen
dc.typeresearch article*
dc.type.hasVersionAM*
dspace.entity.typePublication
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