Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression

This paper proposes a new method for calculating the monomer reactivity ratios for binary copolymerization based on the terminal model. The original optimization method involves a numerical integration algorithm and an optimization algorithm based on k-nearest neighbour non-parametric regression. Th...

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Autores principales:	Iosif Sorin Fazakas-Anca, Arina Modrea, Sorin Vlase
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	k-NN regression reactivity ratios optimization copolymerization error estimation propagation rate Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/7114f9010aef4fc59c96c1e7ee5731c5
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spelling	oai:doaj.org-article:7114f9010aef4fc59c96c1e7ee5731c52021-11-11T18:47:58ZDetermination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression10.3390/polym132138112073-4360https://doaj.org/article/7114f9010aef4fc59c96c1e7ee5731c52021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4360/13/21/3811https://doaj.org/toc/2073-4360This paper proposes a new method for calculating the monomer reactivity ratios for binary copolymerization based on the terminal model. The original optimization method involves a numerical integration algorithm and an optimization algorithm based on k-nearest neighbour non-parametric regression. The calculation method has been tested on simulated and experimental data sets, at low (<10%), medium (10–35%) and high conversions (>40%), yielding reactivity ratios in a good agreement with the usual methods such as intersection, Fineman–Ross, reverse Fineman–Ross, Kelen–Tüdös, extended Kelen–Tüdös and the error in variable method. The experimental data sets used in this comparative analysis are copolymerization of 2-(<i>N</i>-phthalimido) ethyl acrylate with 1-vinyl-2-pyrolidone for low conversion, copolymerization of isoprene with glycidyl methacrylate for medium conversion and copolymerization of <i>N</i>-isopropylacrylamide with <i>N</i>,<i>N</i>-dimethylacrylamide for high conversion. Also, the possibility to estimate experimental errors from a single experimental data set formed by n experimental data is shown.Iosif Sorin Fazakas-AncaArina ModreaSorin VlaseMDPI AGarticlek-NN regressionreactivity ratiosoptimizationcopolymerizationerror estimationpropagation rateOrganic chemistryQD241-441ENPolymers, Vol 13, Iss 3811, p 3811 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	k-NN regression reactivity ratios optimization copolymerization error estimation propagation rate Organic chemistry QD241-441
spellingShingle	k-NN regression reactivity ratios optimization copolymerization error estimation propagation rate Organic chemistry QD241-441 Iosif Sorin Fazakas-Anca Arina Modrea Sorin Vlase Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
description	This paper proposes a new method for calculating the monomer reactivity ratios for binary copolymerization based on the terminal model. The original optimization method involves a numerical integration algorithm and an optimization algorithm based on k-nearest neighbour non-parametric regression. The calculation method has been tested on simulated and experimental data sets, at low (<10%), medium (10–35%) and high conversions (>40%), yielding reactivity ratios in a good agreement with the usual methods such as intersection, Fineman–Ross, reverse Fineman–Ross, Kelen–Tüdös, extended Kelen–Tüdös and the error in variable method. The experimental data sets used in this comparative analysis are copolymerization of 2-(<i>N</i>-phthalimido) ethyl acrylate with 1-vinyl-2-pyrolidone for low conversion, copolymerization of isoprene with glycidyl methacrylate for medium conversion and copolymerization of <i>N</i>-isopropylacrylamide with <i>N</i>,<i>N</i>-dimethylacrylamide for high conversion. Also, the possibility to estimate experimental errors from a single experimental data set formed by n experimental data is shown.
format	article
author	Iosif Sorin Fazakas-Anca Arina Modrea Sorin Vlase
author_facet	Iosif Sorin Fazakas-Anca Arina Modrea Sorin Vlase
author_sort	Iosif Sorin Fazakas-Anca
title	Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
title_short	Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
title_full	Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
title_fullStr	Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
title_full_unstemmed	Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression
title_sort	determination of reactivity ratios from binary copolymerization using the k-nearest neighbor non-parametric regression
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/7114f9010aef4fc59c96c1e7ee5731c5
work_keys_str_mv	AT iosifsorinfazakasanca determinationofreactivityratiosfrombinarycopolymerizationusingtheknearestneighbornonparametricregression AT arinamodrea determinationofreactivityratiosfrombinarycopolymerizationusingtheknearestneighbornonparametricregression AT sorinvlase determinationofreactivityratiosfrombinarycopolymerizationusingtheknearestneighbornonparametricregression
_version_	1718431707841953792

Determination of Reactivity Ratios from Binary Copolymerization Using the k-Nearest Neighbor Non-Parametric Regression

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