Shuguang Li, Faisal Sultan, Muhammad Yaseen, Muhammad Shahzad, El-Sayed M. Sherif
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Slow invariant manifold assessment for efficient production of H2SO4 by SO2: a computational approach
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.
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.