Slow invariant manifold assessments in multi-route reaction mechanism

被引:34
作者
Shahzad, M. [1 ]
Sultan, F. [1 ,2 ]
Ali, M. [1 ]
Khan, W. A. [3 ,4 ]
Irfan, M. [5 ]
机构
[1] Hazara Univ, Dept Math, Mansehra, Pakistan
[2] Univ Ghent, Dept Math Anal, Ghent, Belgium
[3] Mohi ud Din Islamic Univ, Dept Math, Nerian Sherif, Azad Jammu & Ka, Pakistan
[4] Beijing Inst Technol, Sch Math & Stat, Beijing, Peoples R China
[5] Quaid i Azam Univ, Dept Math, Islamabad, Pakistan
关键词
Chemical relaxation; Invariant; Chemical equilibrium; Reaction-routes;
D O I
10.1016/j.molliq.2019.03.179
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A complex chemical scheme is need to reduce their complexity without losing their key features. A chemical reaction scheme has braked down in different available reaction routes. On matrix algebraic approach bases, we analyze key-components, key reactions and reaction routes. A model reduction technique Spectral Quasi Equilibrium Manifold (SQEM) has applied to reduce the dimension of reaction mechanism. However, for the case study the behaviour of different available routes of reaction mechanism presented graphically. The reaction routes and invariants for idealized H-2/O six-step reversible system and comparison has not been reported so far. To overcome this difficulty a clue about reaction routes have addressed through analysis of stoichiometry, the route compression with respect to their slow invariant manifold (SIM), the physical behaviour of chemically reacting species near to equilibrium point and extension towards the high dimension are expressed graphically. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码:265 / 270
页数:6
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