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dc.contributor.author
Palomba, Damián  
dc.contributor.author
Vazquez, Gustavo Esteban  
dc.contributor.author
Diaz, Monica Fatima  
dc.date.available
2018-08-06T22:18:23Z  
dc.date.issued
2012-09  
dc.identifier.citation
Palomba, Damián; Vazquez, Gustavo Esteban; Diaz, Monica Fatima; Novel descriptors from main and side chains of high-molecular-weight polymers applied to prediction of glass transition temperatures; Elsevier Science Inc; Journal Of Molecular Graphics & Modelling; 38; 9-2012; 137-147  
dc.identifier.issn
1093-3263  
dc.identifier.uri
http://hdl.handle.net/11336/54366  
dc.description.abstract
New descriptors of main and side chains for polymers with high molecular weight are presented in order to predict the glass-transition temperature (Tg) by means of Tg/M ratio. They were obtained by molecular modeling for the middle unit in a series of three repeating units (trimer). Taken together with other classic descriptors calculated for the entire trimeric structure, the ones that correlated better with the property were selected by using a variable selection method. Only three descriptors were chosen: main chain surface area (SAMC), side chain mass (M SC) and number of rotatable bonds (RBN), where the first two descriptors belong to the set of the new ones proposed. By means of a multi-layer perceptron (MLP) neural network a good prediction model (R 2 = 0.953 and RMS = 0.25 K mol/g) was achieved and internally (R 2 = 0.964 and RMS = 0.41 K mol/g) and externally (R2 = 0.933 and RMS =0.47 K mol/g) validated. The dataset included 88 polymers. The selected descriptors and the quality of the obtained model demonstrate the advantages of capturing through computational molecular modeling the structural characteristics of the polymers' main and side chains in the prediction of Tg/M.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science Inc  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/  
dc.subject
Glass Transition Temperature  
dc.subject
Molecular Modeling  
dc.subject
Structure-Property Relations  
dc.subject.classification
Otras Ciencias Químicas  
dc.subject.classification
Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Novel descriptors from main and side chains of high-molecular-weight polymers applied to prediction of glass transition temperatures  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-07-11T13:48:35Z  
dc.journal.volume
38  
dc.journal.pagination
137-147  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Palomba, Damián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Laboratorio de Investigación y Desarrollo en Computación Científica; Argentina  
dc.description.fil
Fil: Vazquez, Gustavo Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Laboratorio de Investigación y Desarrollo en Computación Científica; Argentina  
dc.description.fil
Fil: Diaz, Monica Fatima. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina. Universidad Nacional del Sur. Departamento de Ciencias e Ingeniería de la Computación. Laboratorio de Investigación y Desarrollo en Computación Científica; Argentina  
dc.journal.title
Journal Of Molecular Graphics & Modelling  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1093326312000435  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.jmgm.2012.04.006