Numerical study of a chemical clock reaction framework utilizing the Haar wavelet approach

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Jasinth Sylvia, Surath Ghosh
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引用次数: 0

Abstract

An exhaustive study is presented in this work to solve a chemical clock reaction model, which has a vital role in chemistry. The non-integer order chemical clock reaction framework in terms of the Caputo operator is discussed in this paper. In this research work, fractional-order chemical clock reaction equations are addressed with the assistance of the Haar wavelet approach. To check that the obtained solutions are correct, the Adams–Bashforth–Moulton method is used. Also, we conducted a comparative study of the outcomes of the chemical clock reaction model with the spectral collocation technique. Further, the Haar wavelet operational matrix is derived to convert the set of differential equation transforms into a set of algebraic equations. This set of complex nonlinear equations is resolved by utilizing MATLAB (2023a). Moreover, the focus lies on the convergent analysis, stability analysis, and the existence and uniqueness of the obtained outcomes. Furthermore, error analysis by contrasting the Haar wavelet technique and the spectral collocation technique is also discussed. This work not only shows the efficiency of the Haar wavelet technique in exactly calculating the dynamics of the chemical clock reaction model but also provides some examination of the chemical clock reaction system. Convergence analysis tells us that \(\left\Vert e_\mathfrak {M}(t) \right\Vert _2 = o\left( \frac{1}{\mathfrak {M}}\right) .\) This implies that as \( \mathfrak {M} \) increases, the error decreases. Specifically, for \( \mathfrak {M} = 8 \), the absolute error is approximately \( 0.125 \), while for \( \mathfrak {M} = 16 \) and \( \mathfrak {M} = 32 \), the errors reduce to \( 0.0625 \) and \( 0.03125 \), respectively. The error analysis shows that the error between Haar wavelet method and Adams–Bashforth–Moulton method maintain a low error rate, often in the range of \( \mathbf {10^{-4}} \) to \( \mathbf {10^{-1}} \), whereas the error between Spectral Collocation method and the Adams–Bashforth–Moulton method exhibit higher absolute errors, highlighting accuracy of the Haar wavelet approach. Additionally, the stability of the proposed method is theoretically established, ensuring that the solutions remain bounded within a well-defined range.

利用Haar小波方法的化学时钟反应框架的数值研究
本文对化学中具有重要作用的化学时钟反应模型进行了详尽的研究。本文讨论了基于Caputo算子的非整数阶化学时钟反应框架。在这项研究工作中,利用Haar小波方法对分数阶化学时钟反应方程进行了求解。为了检验得到的解是否正确,使用Adams-Bashforth-Moulton方法。此外,我们还对化学时钟反应模型与光谱搭配技术的结果进行了比较研究。进一步,导出了Haar小波运算矩阵,将微分方程变换集转化为代数方程集。利用MATLAB (2023a)对这组复杂的非线性方程进行求解。重点在于收敛性分析、稳定性分析以及所得结果的存在唯一性。此外,还讨论了Haar小波技术与谱配位技术的误差分析。这项工作不仅表明了Haar小波技术在精确计算化学时钟反应模型动力学方面的有效性,而且为化学时钟反应系统提供了一些检验。收敛分析告诉我们\(\left\Vert e_\mathfrak {M}(t) \right\Vert _2 = o\left( \frac{1}{\mathfrak {M}}\right) .\)这意味着随着\( \mathfrak {M} \)的增加,误差减小。具体来说,对于\( \mathfrak {M} = 8 \),绝对误差近似为\( 0.125 \),而对于\( \mathfrak {M} = 16 \)和\( \mathfrak {M} = 32 \),误差分别减小到\( 0.0625 \)和\( 0.03125 \)。误差分析表明,Haar小波方法与Adams-Bashforth-Moulton方法的误差保持在较低的错误率范围内,通常在\( \mathbf {10^{-4}} \) ~ \( \mathbf {10^{-1}} \)之间,而谱配置方法与Adams-Bashforth-Moulton方法的误差具有较高的绝对误差,凸显了Haar小波方法的准确性。此外,从理论上证明了所提方法的稳定性,保证了解在一个明确的范围内保持有界。
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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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