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Evaluation of realistic 95% confidence intervals for the activation energy calculated by the iterative linear integral isoconversional method
Authors:Junmeng Cai  Dong Han  Yong Chen  Siyu Chen
Affiliation:aSchool of Agriculture and Biology, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, PR China;bSchool of Mechanical Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, PR China
Abstract:Cai and Chen have proposed a new iterative linear integral isoconversional method that is capable of providing more accurate values of the activation energy than the traditional linear isoconversional methods (Cai, Junmeng, Chen, Siyu, 2009. Journal of Computational Chemistry 30, 1986–1991). However, an analysis of the estimation of confidence intervals for the activation energy determined by this iterative linear integral isoconversional method is still missing. Therefore, this short communication focuses on estimating realistic confidence intervals for the activation energy calculated by the isoconversional method. For this purpose, a comparison of confidence intervals estimated using the Vyazovkin–Sbirrazzuoli corrected Student's percentiles (Vyazovkin, Sergey, Sbirrazzuoli, Nicolas, 1997. Analytica Chimica Acta 355, 175–180) and a nonparametric method has indicated that the use of the Vyazovkin–Sbirrazzuoli method tends to overestimate confidence intervals for three heating rate estimates. The new corrected Student's percentiles for realistic 95% confidence intervals ?n–2,0.975 of 2.9, 2.5 and 2.3 for three, four and five heating rate estimates, respectively, can be used to obtain realistic confidence intervals for the activation energy computed by the iterative linear integral isoconversional method.
Keywords:Kinetics  Activation energy  Numerical analysis  Reaction engineering  Confidence intervals  Isoconversional method
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