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dc.contributor.author
Mercader, Andrew Gustavo
dc.contributor.author
Bacelo, Daniel Enrique
dc.contributor.author
Duchowicz, Pablo Román
dc.date.available
2018-04-06T20:43:52Z
dc.date.issued
2017-10
dc.identifier.citation
Mercader, Andrew Gustavo; Bacelo, Daniel Enrique; Duchowicz, Pablo Román; Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure-property relationships; Taylor & Francis; International Journal of Polymer Analysis and Characterization; 22; 7; 10-2017; 639-648
dc.identifier.issn
1023-666X
dc.identifier.uri
http://hdl.handle.net/11336/41263
dc.description.abstract
The glass transition temperature, Tg, is one of the most important properties of amorphous polymers. The ability to predict the Tg value of a polymer preceding its synthesis is of enormous value. For this reason it is of great value to perform a predictive quantitative structure–property relationships analysis of Tg, in this case a new set of halogenated polymers was used for this purpose. In addition, to corroborate our previous findings, the best way to encode the polymers structure for this type of studies was further tested finding that the optimal option is once more to use three monomeric units. The best linear model constructed from 153 molecular structures incorporated seven molecular descriptors and showed excellent predictive ability. Furthermore, the method showed to be very simple and straightforward for the prediction of Tg since three-dimensional descriptors are not required.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Computational Techniques
dc.subject
Computer Modeling And Simulation
dc.subject
Glass Transitions
dc.subject
Halogenated Polymers
dc.subject
Qspr
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure-property relationships
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-04-06T13:54:59Z
dc.journal.volume
22
dc.journal.number
7
dc.journal.pagination
639-648
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Mercader, Andrew Gustavo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.description.fil
Fil: Bacelo, Daniel Enrique. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Duchowicz, Pablo Román. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
International Journal of Polymer Analysis and Characterization
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/1023666X.2017.1358847
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/1023666X.2017.1358847
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