利用 Legendre 序列展开评估噪声实验数据的平稳反应速率

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Alireza Aghili, Amir Hossein Shabani
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引用次数: 0

摘要

根据实验数据准确计算反应速率对于理解和描述化学过程至关重要。然而,实验数据中存在的噪声会给速率计算带来误差。在本研究中,我们引入了一种新方法,利用 Legendre 序列展开法直接从噪声实验数据中推导出平稳的反应速率,而无需使用数值微分方法。事实证明,这种方法在处理从特定聚合物热分解中获得的噪声热重分析(TGA)数据时非常有效。我们证明了这种方法的稳健性和可靠性,并提供了 Gnu Octave 代码作为 MATLAB 的免费替代品,使实施更加容易。此外,我们还利用获得的平稳反应速率,采用弗里德曼等转化法评估了活化能。结果与使用 Vyazovkin 积分法得出的结果非常一致。此外,所提出的方法还可用于利用有噪声的 TGA 数据集获得平滑的导数热重(DTG)曲线。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Evaluation of smooth reaction rate of noisy experimental data using Legendre series expansion

The accurate calculation of reaction rates from experimental data is crucial for understanding and characterizing chemical processes. However, the presence of noise in experimental data can introduce errors in rate calculations. In this study, we introduced a novel approach that utilizes the Legendre series expansion method to directly derive smooth reaction rates from noisy experimental data, eliminating the need for numerical differentiation methods. This approach proves to be highly effective in handling noisy thermogravimetric analysis (TGA) data obtained from the thermal decomposition of specific polymers. We demonstrated the robustness and reliability of this method and provided Gnu Octave codes as a free alternative to MATLAB, making the implementation more accessible. Furthermore, the smooth reaction rates obtained were used to evaluate the activation energy using the Friedman isoconversional method. The results showed excellent agreement with those obtained using the Vyazovkin integral method. Additionally, the proposed method can be applied to obtain smooth derivative thermogravimetric (DTG) curves using noisy TGA data set.

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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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