{"title":"Numerical study of a chemical clock reaction framework utilizing the Haar wavelet approach","authors":"Jasinth Sylvia, Surath Ghosh","doi":"10.1007/s10910-025-01719-8","DOIUrl":null,"url":null,"abstract":"<div><p>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 <span>\\(\\left\\Vert e_\\mathfrak {M}(t) \\right\\Vert _2 = o\\left( \\frac{1}{\\mathfrak {M}}\\right) .\\)</span> This implies that as <span>\\( \\mathfrak {M} \\)</span> increases, the error decreases. Specifically, for <span>\\( \\mathfrak {M} = 8 \\)</span>, the absolute error is approximately <span>\\( 0.125 \\)</span>, while for <span>\\( \\mathfrak {M} = 16 \\)</span> and <span>\\( \\mathfrak {M} = 32 \\)</span>, the errors reduce to <span>\\( 0.0625 \\)</span> and <span>\\( 0.03125 \\)</span>, 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 <span>\\( \\mathbf {10^{-4}} \\)</span> to <span>\\( \\mathbf {10^{-1}} \\)</span>, 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.</p></div>","PeriodicalId":648,"journal":{"name":"Journal of Mathematical Chemistry","volume":"63 5","pages":"1241 - 1286"},"PeriodicalIF":1.7000,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Mathematical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10910-025-01719-8","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.