Optimal descriptors as a tool to predict the thermal decomposition of polymers

Alla P. Toropova, Andrey A. Toropov, Valentin O. Kudyshkin, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

Quantitative structure-property relationship for the thermal decomposition of polymers is suggested. The data on architecture of monomers is used to represent polymers. The structures of monomers are represented by simplified molecular input-line entry system. The average statistical quality of the suggested quantitative structure-property relationships for prediction of molar thermal decomposition function Yd,1/2 is the following: r2 = 0.970 ± 0.01 and RMSE = 4.71 ± 1.01 (K × kg × mol-1).

Original languageEnglish
Pages (from-to)1171-1181
Number of pages11
JournalJournal of Mathematical Chemistry
Volume52
Issue number5
DOIs
Publication statusPublished - 2014

Keywords

  • Monte Carlo method
  • Polymer
  • QSPR
  • Thermal decomposition

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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