期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 52, 期 5, 页码 1171-1181出版社
SPRINGER
DOI: 10.1007/s10910-014-0323-3
关键词
QSPR; Monte Carlo method; Polymer; Thermal decomposition
资金
- National Science Foundation (NSF/CREST) [HRD-0833178]
- National Science Foundation (EPSCoR) [362492-190200-01/NSFEPS-090378]
- Division Of Human Resource Development
- Direct For Education and Human Resources [0833178] Funding Source: National Science Foundation
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 inputline entry system. The average statistical quality of the suggested quantitative structureproperty relationships for prediction of molar thermal decomposition function Yd, 1/2 is the following: r(2) = 0.970 0.01 and RMSE = 4.71 1.01 ( K x kg x mol(- 1)).
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