Numerical analysis of fourth-order multi-term fractional reaction-diffusion equation arises in chemical reactions

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-09-06 DOI:10.1007/s10910-024-01670-0
Reetika Chawla, Devendra Kumar, J. Vigo-Aguiar
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Abstract

The time-fractional fourth-order reaction-diffusion problem, which contains more than one time-fractional derivative of orders lying between 0 and 1, is considered. This problem is the generalized version of the problem discussed by Nikan et al. Appl. Math. Model. 89 (2021), 819–836 that has only one time-fractional derivative. It is widely used in the study of chemical waves and patterns in reaction-diffusion systems. The analysis of non-smooth solutions to this problem is discussed broadly using the Caputo-time fractional derivative. The non-smooth solutions to the problem have a weak singularity close to zero that can be efficiently handled by considering the non-uniform mesh. The method based on the non-uniform time stepping is an efficacious way to regain accuracy. The current study presents the trigonometric quintic B-spline approach to solve this multi-term time-fractional fourth-order problem using graded mesh and effective grading parameters. The stability and convergence results are proved through rigorous analysis, which helps choose the optimal grading parameter. The accuracy and effectiveness of our technique are observed in our numerical experiments that manifest the comparison of uniform and non-uniform meshes.

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化学反应中出现的四阶多期分数反应-扩散方程的数值分析
本文研究了时间分数四阶反应扩散问题,该问题包含一个以上阶数介于 0 和 1 之间的时间分数导数。该问题是 Nikan 等人在 Appl.Model.89 (2021), 819-836 所讨论的问题的广义版本,它只有一个时间分数导数。它被广泛用于研究反应扩散系统中的化学波和模式。本文利用卡普托时间分数导数广泛讨论了该问题非光滑解的分析。该问题的非光滑解具有接近零点的弱奇异性,可通过考虑非均匀网格有效处理。基于非均匀时间步进的方法是恢复精度的有效途径。本研究提出了利用分级网格和有效分级参数的三角五次 B-样条方法来求解这个多期时间分数四阶问题。通过严格的分析证明了稳定性和收敛性结果,这有助于选择最佳分级参数。我们在数值实验中对均匀网格和非均匀网格进行了比较,观察到了我们技术的准确性和有效性。
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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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