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Determination of pre-exponential factor and reaction mechanism in a model-free way
Thermochimica Acta ( IF 3.5 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.tca.2020.178707
Nicolas Sbirrazzuoli

Abstract Four methods to compute the pre-exponential factor and the mathematical function that describe the reaction mechanism in a model-free way are proposed and their accuracies were estimated using a complex (multi-step) reaction mechanism that has been simulated. It is shown that the use of the compensation effect in association with Friedman’s or Vyazovkin’s isoconversional methods gives accurate results. Model-free estimation of these parameters can be an efficient tool for the elucidation of complex reaction mechanisms, in complementarity to the estimation of the effective activation energy dependency with temperature and extent of conversion.

中文翻译:

以无模型方式确定指前因子和反应机理

摘要 提出了四种计算指前因子和以无模型方式描述反应机理的数学函数的方法,并使用已模拟的复杂(多步)反应机理估计了它们的精度。结果表明,将补偿效应与 Friedman 或 Vyazovkin 的等转化方法结合使用可给出准确的结果。这些参数的无模型估计可以成为阐明复杂反应机制的有效工具,与估计有效活化能与温度和转化程度的关系相辅相成。
更新日期:2020-09-01
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