用于复杂反应等温和非等温预测的创新方法

IF 3.1 2区 化学 Q2 CHEMISTRY, ANALYTICAL
Alireza Aghili , Amir Hossein Shabani , Vahid Arabli
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引用次数: 0

摘要

在本研究中,我们引入了一种新技术,利用对等转换动力学数据的多元线性回归,将复杂反应的反应速率因数化为与温度相关的速率常数和转换函数。在模拟反应中,与无模型方法相比,我们的方法表现出更高的准确性。此外,新方法在非等温预测聚乙烯热分解时也表现出令人满意的准确性,而且无需计算阿伦尼乌斯参数。不过,新方法还能评估复杂反应中的阿伦尼乌斯参数、活化能和前指数因子。这种方法的准确性仅限于实验所探究的温度范围,因此对于超出这一范围的温度必须谨慎推断。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

An innovative method for isothermal and non-isothermal predictions of complex reactions

An innovative method for isothermal and non-isothermal predictions of complex reactions

In this study, we introduced a novel technique that factorizes the reaction rate of complex reactions into a temperature-dependent rate constant and a conversion function using multiple linear regression on isoconversional kinetic data. In simulated reactions, our method demonstrated higher accuracy compared to model-free approaches. Furthermore, the new method exhibited satisfactory accuracy in non-isothermal predictions of polyethylene thermal decomposition, all without necessitating the computation of Arrhenius parameters. However, the new method enables the assessment of the Arrhenius parameters, the activation energy and pre-exponential factor, in complex reactions as well. The accuracy of this method is confined to the experimentally explored temperature range, necessitating cautious extrapolation for temperatures beyond this interval.

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来源期刊
Thermochimica Acta
Thermochimica Acta 化学-分析化学
CiteScore
6.50
自引率
8.60%
发文量
210
审稿时长
40 days
期刊介绍: Thermochimica Acta publishes original research contributions covering all aspects of thermoanalytical and calorimetric methods and their application to experimental chemistry, physics, biology and engineering. The journal aims to span the whole range from fundamental research to practical application. The journal focuses on the research that advances physical and analytical science of thermal phenomena. Therefore, the manuscripts are expected to provide important insights into the thermal phenomena studied or to propose significant improvements of analytical or computational techniques employed in thermal studies. Manuscripts that report the results of routine thermal measurements are not suitable for publication in Thermochimica Acta. The journal particularly welcomes papers from newly emerging areas as well as from the traditional strength areas: - New and improved instrumentation and methods - Thermal properties and behavior of materials - Kinetics of thermally stimulated processes
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