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Optimal descriptors as a tool to predict the thermal decomposition of polymers. (English) Zbl 1311.92225

Summary: 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 \(\mathbf Y_{\mathrm d,1/2}\) is the following: \(\mathrm r^2=0.970\pm 0.01\) and \(\mathrm{RMSE}=4.71\pm 1.01\) \((\mathrm K\times\mathrm{kg}\times\mathrm{mol}^{-1})\).

MSC:

92E20 Classical flows, reactions, etc. in chemistry
65C05 Monte Carlo methods
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References:

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