Physical assessments on the invariant region in multi-route reaction mechanism

Mehboob Ali, Muhammad Shahzad, Faisal Sultan and Waqar Azeem Khan

Physica A: Statistical Mechanics and its Applications, 2020, vol. 545, issue C

Abstract: To study the behavior of complex chemical reactions, we need special arrangements to reduce their complexity. The complexity of the reaction mechanism is reduced by splitting down it into different reaction completion routes. Mathematically, we analyze the reaction routes, key/non-key components, Horiuti numbers and dependent/independent reaction steps in each reaction route. Moreover, we apply the modern model reduction techniques (MRT) to get the slow invariant manifold (SIM) for both reaction routes. Further, the Method of Invariant Grid (MIG) is applied to refine the approximated solution curves. For a case study the behavior of the ‘carbon monoxide oxidation over platinum’ is summarized in the form of the two (different) available routes to get rid of stiffness as well as complexity in the system.

Keywords: Reaction routes; Invariant manifold; Model reduction; Chemical equilibrium; Fast and Slow trajectories (search for similar items in EconPapers)
Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:545:y:2020:i:c:s0378437119314335

DOI: 10.1016/j.physa.2019.122499

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