Multi-route reaction mechanism and steady-state flow: a MATLAB-based analysis

Sultan, Faisal; Ali, Mehboob; Shahzad, Muhammad; Khan, M. Saqib

doi:10.1007/s13204-020-01410-1

Cited by 10 publications

(2 citation statements)

References 11 publications

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“…Chemistry's diverse applications, encompassing combustion, corrosion, biological systems, and the synthesis of valuable molecules, highlight its pivotal role in both domestic and industrial realms [ [5] , [6] , [7] , [8] , [9] ]. Chemical reactions, characterized by varied activation energies and time scales, exhibit behaviors ranging from rapid to sluggish, necessitating a thorough exploration of reaction mechanisms for a comprehensive grasp [ [10] , [11] , [12] , [13] , [14] ].…”

Section: Introductionmentioning

confidence: 99%

Mathematical and sensitivity analysis for chemical species in multistep dynamical system: A computational study

Sultan,

Ishaq

2024

Heliyon

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Section: Introductionmentioning

confidence: 99%

Mathematical and sensitivity analysis for chemical species in multistep dynamical system: A computational study

Sultan,

Ishaq

2024

Heliyon

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“…It allows us to study a wide array of topics related to it like the rates of reactions (reversible and irreversible), the stabilities and reactivities of different compounds (coupled), and processes (thermodynamics). In many cases, we need to know what is happening on an atomic level, and why; how chemical reactions occur at the molecular and atomic levels and how materials behave at different stages (time steps) (Constales et al 2016;Sultan et al 2020).…”

Section: Introductionmentioning

confidence: 99%

The impact of the rate coefficient over the reaction mechanism

et al. 2020

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Mathematically, complex chemical reactions can be simplified by "model reduction," that is, the rigorous way of approximating and representing a complex model in simplified form. Furthermore, to reduce the dimension of the reaction mechanism, there are different available model reduction techniques (MRT). Without losing the essential information of the system, we have reduced the higher-dimension manifold to low-dimension manifold using spectral quasi equilibrium manifold (SQEM). Near the equilibrium point for different values of rate constant, the solution trajectories of reacting species are examined. The possible approaches to their solution and key problems are based on the Horiuti's rules and their slow invariants. The characteristic properties of nodes and trees of reaction mechanisms are addressed with the graph theory. The impact of the rate coefficient over the equilibrium of the system has been measured. The numerical approximations have been measured using SQEM with MATLAB and the model is analyzed graphically.

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