Nonlinear dispersion analysis using dynamic traveling wave model in chemical kinetics

IF 2 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-10-28 DOI:10.1007/s10910-024-01683-9
Asıf Yokuş
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Abstract

The Thomas equation, which controls ion exchange as well as chemical kinetics and advection processes in chemical systems, has its coefficients expanded as functions of time in this work. The goal of this modification is to produce simulations of advection and kinetic processes that are more precise and lifelike. In order to examine the nonlinear distribution and interaction features, the dynamic traveling wave solution of the time-dependent variable coefficient Thomas equation has been successfully achieved. The physical properties of the constants and functions in the wave model presented with certain initial and boundary conditions have been examined. Constants and functions are designed to be as close to reality as possible in order to improve our understanding of the distribution of ions over time in the chemical process. With this design, the newly introduced dynamic traveling wave model is better adapted to the ion exchange process. The coefficient functions that have a direct effect on the stability of the physical mechanism are analyzed under which conditions the system will remain stable. It is envisaged that ion exchange processes in water treatment plants can be optimized by using the wave model introduced for the first time in this study. The gradual damping of ion motions in the chemical process and the trend towards equilibrium over time were investigated using the proposed model.

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化学动力学中动态行波模型的非线性色散分析
托马斯方程控制离子交换以及化学动力学和化学系统中的平流过程,其系数在本工作中扩展为时间的函数。这种修改的目标是产生更精确和更逼真的平流和动力学过程的模拟。为了检验非线性分布和相互作用特征,成功地获得了变系数Thomas方程的动力行波解。研究了在一定的初始条件和边界条件下波动模型中常数和函数的物理性质。常数和函数的设计尽可能接近现实,以提高我们对离子在化学过程中随时间分布的理解。通过这种设计,新引入的动态行波模型能够更好地适应离子交换过程。分析了对物理机制稳定性有直接影响的系数函数,在何种条件下系统将保持稳定。本研究首次引入的波动模型可以优化水处理厂的离子交换过程。利用所提出的模型研究了化学过程中离子运动的逐渐衰减和随时间趋于平衡的趋势。
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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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