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

doi:10.1007/s10910-014-0323-3

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

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-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 Y_d,1/2 is the following: r² = 0.970 ± 0.01 and RMSE = 4.71 ± 1.01 (K × kg × mol^-1).

Original language	English
Pages (from-to)	1171-1181
Number of pages	11
Journal	Journal of Mathematical Chemistry
Volume	52
Issue number	5
DOIs	https://doi.org/10.1007/s10910-014-0323-3
Publication status	Published - 2014

Keywords

Monte Carlo method
Polymer
QSPR
Thermal decomposition

ASJC Scopus subject areas

Chemistry(all)
Applied Mathematics

Access to Document

10.1007/s10910-014-0323-3

Cite this

@article{e43de80fac644ff0bf09cea1aeef54b4,

title = "Optimal descriptors as a tool to predict the thermal decomposition of polymers",

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).",

keywords = "Monte Carlo method, Polymer, QSPR, Thermal decomposition",

author = "Toropova, {Alla P.} and Toropov, {Andrey A.} and Kudyshkin, {Valentin O.} and Danuta Leszczynska and Jerzy Leszczynski",

year = "2014",

doi = "10.1007/s10910-014-0323-3",

language = "English",

volume = "52",

pages = "1171--1181",

journal = "Journal of Mathematical Chemistry",

issn = "0259-9791",

publisher = "Springer Netherlands",

number = "5",

}

TY - JOUR

T1 - Optimal descriptors as a tool to predict the thermal decomposition of polymers

AU - Toropova, Alla P.

AU - Toropov, Andrey A.

AU - Kudyshkin, Valentin O.

AU - Leszczynska, Danuta

AU - Leszczynski, Jerzy

PY - 2014

Y1 - 2014

N2 - 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).

AB - 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).

KW - Monte Carlo method

KW - Polymer

KW - QSPR

KW - Thermal decomposition

UR - http://www.scopus.com/inward/record.url?scp=84897443954&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84897443954&partnerID=8YFLogxK

U2 - 10.1007/s10910-014-0323-3

DO - 10.1007/s10910-014-0323-3

M3 - Article

AN - SCOPUS:84897443954

VL - 52

SP - 1171

EP - 1181

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

SN - 0259-9791

IS - 5

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this