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Developing descriptors to predict mechanical properties of nanotubes
(2013-04-22)
Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors ...
Prediction of elongation at break for linear polymers
(Elsevier Science, 2014-09-26)
In this paper we present results on prediction of elongation at break (target property) for a group of 77 amorphous polymers of high molecular weight. Novel descriptors are proposed in order to better represent structural ...
Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure-property relationships
(Taylor & Francis, 2017-10)
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 ...
Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure-property relationships
(Elsevier Science Sa, 2016-04)
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 prior to its synthesis it is of great value. For this reason we performed ...