A graph-structural method for prediction of polymer properties

被引：3

作者：

Corrêa, RO

Telles, AS

Ourique, JE

机构：

[1] Univ Fed Rio de Janeiro, Escola Quim, BR-21949900 Rio De Janeiro, Brazil

[2] Inst Nacl Metrol Normalizacao & Qual Ind, Coordenacao Geral Articulacao Int, BR-20261232 Rio De Janeiro, Brazil

[3] Univ Fed Rio Grande Norte, Dept Engn Quim, BR-59072970 Natal, RN, Brazil

来源：

BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING | 2004年 / 21卷 / 04期

关键词：

glass transition temperature; graph-structural method; property estimation;

D O I：

10.1590/S0104-66322004000400011

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Group contribution methods have been widely used for the estimation and prediction of properties of a great variety of chemical compounds and mixtures of compounds. In this paper, the glass transition temperature of polymers is evaluated by a second-order group contribution method previously developed by Ourique and Silva Telles (1997). From a total of 1018 polymers in the data base, 923 are selected as the training set to which group and interacting group contributions are assigned. The remaining 95 polymers are used as the validation set. Results are compared to the ones obtained by application method of Van Krevelen method's to the same data

引用

页码：621 / 628

页数：8

共 6 条

[1]

Brandup J., 1989, Polymer Handbook, V3rd ed.

[2] A GROUP CONTRIBUTION APPROACH TO COMPUTER-AIDED MOLECULAR DESIGN [J].