Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-01-10 DOI:10.1007/s10910-023-01565-6
Shuguang Li, Faisal Sultan, Muhammad Yaseen, Muhammad Shahzad, El-Sayed M. Sherif
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Abstract

Sulfur dioxide (SO2) belongs to the highly reactive group of gases familiar as “Oxides of Sulfur”. SO2 has lots of adverse effects on plants, respiratory system and many other environmental issues. Sulfur dioxide is a primary pollutant which is regulated worldwide, due to the combustion of fuel. Different approaches are adopted to economically control the SO2 in the environment which causes the production of sulfuric acid that is reflected in acid rain. The aim of this study is to investigate the invariant regions and solution pathways for the formation of H2SO4 in a multi-step reaction mechanism. The employed Model Reduction Techniques (MRTs) such as Spectral Quasi Equilibrium Manifold (SQEM) and Intrinsic Low Dimensional Manifold (ILDM) give the solution curves, which functions as a primary approximation to invariant manifold. It is achieved that each chemical specie can be assessed rather than taking the overall mechanism. The new discovery suggests that we could achieve the invariant regions for SO2 and H2SO4. SO2 emissions, along with emission norms, will be disclosed. The comparison of MRTs is depicted through tabular and graphical representations, while theoretical results are demonstrated through computer simulations using MATLAB.

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利用二氧化硫高效生产 H2SO4 的慢速不变量流形评估:一种计算方法
二氧化硫(SO2)属于被称为 "硫的氧化物 "的高活性气体。二氧化硫对植物、呼吸系统和许多其他环境问题都有不利影响。二氧化硫是一种主要污染物,由于燃料燃烧而受到全球管制。为了经济地控制环境中的二氧化硫,人们采取了不同的方法,因为二氧化硫会导致硫酸的产生,而硫酸则反映在酸雨中。本研究旨在探究多步反应机制中 H2SO4 生成的不变区域和溶液路径。所采用的模型还原技术(MRT),如光谱准平衡流形(SQEM)和本征低维流形(ILDM),给出了溶液曲线,作为不变流形的主要近似值。这样就可以对每种化学物质进行评估,而不是从整体机制出发。新发现表明,我们可以实现二氧化硫和硫酸氢盐的不变区域。二氧化硫的排放以及排放标准将被公布。MRT 的比较将以表格和图形的形式展示,而理论结果将通过使用 MATLAB 进行计算机模拟来证明。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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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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