期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 36, 期 6, 页码 392-398出版社
WILEY
DOI: 10.1002/jcc.23813
关键词
model-free kinetics; Arrhenius equation; activation energy; general rate equation
资金
- Research and Development Operational Programme project University Science Park of STU Bratislava [ITMS 26240220084]
- European Regional Development Fund
- Slovak Research and Development Agency [APVV-0850-11]
The parameters obtained from a kinetic analysis of thermoanalytical data often exhibit a conversion-dependent behavior. A novel incremental isoconversional method able to deal with this phenomenon is proposed. The kinetic model is directly fitted to the experimental data using nonlinear orthogonal least squares procedure. The data are processed without transformations, so their error distribution is preserved. As the objective function is based on a maximum likelihood approach, reliable uncertainties of the parameters can be estimated. In contrast to other methods, the activation energy and the pre-exponential factor are treated as equally important kinetic parameters and are estimated simultaneously. Validity of the method is verified on simulated data, including a dataset with local nonlinearity in the temperature variation. A practical application on the nonisothermal cold crystallization of polyethylene terephthalate is presented. (c) 2014 Wiley Periodicals, Inc.
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