ISISTAN   23985
INSTITUTO SUPERIOR DE INGENIERIA DEL SOFTWARE
Unidad Ejecutora - UE
artículos
Título:
Computer-aided design of polymeric materials: Computational study for characterization of databases for prediction of mechanical properties under polydispersity
Autor/es:
CRAVERO, FIORELLA; BARRANCO, CARLOS D.; SCHUSTIK, SANTIAGO A.; DÍAZ, MÓNICA F.; MARTÍNEZ, MARÍA JIMENA; PONZONI, IGNACIO
Revista:
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2019 vol. 191 p. 65 - 72
ISSN:
0169-7439
Resumen:
In Polymer Informatics, quantitative structure-property relationship (QSPR) modeling is an emerging approach for predicting relevant properties of polymers in the context of computer-aided design of industrial materials. Nevertheless, most QSPR models available in the literature use simplistic computational representations of polymers based on their structural repetitive unit. The aim of this work is to evaluate the effect of this simplification and to analyze new strategies to achieve alternative characterizations that capture the phenomenon of polydispersity. In particular, the experiments reported in this work are focused on three mechanical properties derived from the tensile test.The reported results revealed the disadvantages of using these simplifiedrepresentations. Besides, we contributed with alternative representations for the databases of polymer molecular descriptors that achieved more realistic and accurate QSPR models.