期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 30, 期 13, 页码 1986-1991出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.21195
关键词
nonisothermal kinetics; isoconversional method; activation energy
资金
- National Natural Science Foundation of China, National Undergraduate Innovative Test Program in Shanghai Jiao Tong University [50806048, 081024807]
The conventional linear integral isoconversional methods may lead to important errors in the determination of the activation energy when the significant variation of the activation energy with the conversion degree occurs. Vyazovkin proposed all advanced nonlinear isoconversional method, which allows the activation energy to be accurately determined [Vyazovkin, J Comput Client 2001. 22, 178]. However, the use of the Vyazovkin method raises the problem of the time-consuming minimization without derivatives. A new iterative linear integral isoconversional method for the determination of the activation energy as a function of the conversion degree has been proposed, which is capable of providing valid values of the activation energy even if the latter strongly varies with the conversion degree. Also, the new method leads to the correct values of the activation energy in much less time than the Vyazovkin method. The application of the new Method is illustrated by processing of theoretically simulated data of a strongly varying activation energy process. (C) 2009 Wiley Periodicals, Inc. J Comput Client 30: 1986-1991, 2009
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