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<p>Understanding the complexity of reaction mechanisms is pivotal for advancing scientific and engineering solutions. This study addresses the challenge of distinguishing between slow and fast species in high-dimensional reaction mechanism, where direct analytical solutions are intractable. Through a hybrid approach combining analytical derivations and computational techniques including numerical simulations via MATLAB toolboxes we elucidate the kinetic behavior of species, quantify parameter sensitivities and calculating Surface Bifurcation. This paper provides a comprehensive examination of complex reaction mechanisms. The findings based on the analysis of the elementary steps involved in product formation show that, the hydrogen-assisted propagation step offers the dominant net contribution, while the direct radical recombination step stays close to equilibrium. The relative availability of molecular hydrogen, reactive radicals, and product-driven reverse reactions control step dominance. The integration of computational modeling with analytical insights not only clarifies reaction dynamics but also facilitates the optimization of reaction conditions and the design of efficient analytical frameworks. This work highlights the critical role of model reduction strategies in demystifying complex systems, offering a robust foundation for future innovations in sustainable technology and industrial applications.</p>

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Exploring the dynamics of chemical species interactions in complex reaction mechanism: classification of fast and slow species and bifurcation analysis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月18日

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  • Adeela Khatoon,
  • Muhammad Shahzad,
  • Yasser Elmasry,
  • Faisal Sultan,
  • Ayele Tulu

摘要

Understanding the complexity of reaction mechanisms is pivotal for advancing scientific and engineering solutions. This study addresses the challenge of distinguishing between slow and fast species in high-dimensional reaction mechanism, where direct analytical solutions are intractable. Through a hybrid approach combining analytical derivations and computational techniques including numerical simulations via MATLAB toolboxes we elucidate the kinetic behavior of species, quantify parameter sensitivities and calculating Surface Bifurcation. This paper provides a comprehensive examination of complex reaction mechanisms. The findings based on the analysis of the elementary steps involved in product formation show that, the hydrogen-assisted propagation step offers the dominant net contribution, while the direct radical recombination step stays close to equilibrium. The relative availability of molecular hydrogen, reactive radicals, and product-driven reverse reactions control step dominance. The integration of computational modeling with analytical insights not only clarifies reaction dynamics but also facilitates the optimization of reaction conditions and the design of efficient analytical frameworks. This work highlights the critical role of model reduction strategies in demystifying complex systems, offering a robust foundation for future innovations in sustainable technology and industrial applications.