Mathematical model development and simplification for multi-route complex chemical mechanism

Abstract

A complete inventory and a clearly defined structure of any complex reaction mechanism are difficult to obtain. This paper addresses a complex catalytic cycle of dehydrogenation of butane in theoretical and computational beliefs. Mathematically, simplification is done by “model reduction,” that is, the rigorous way of approximating and representing a complex model in simplified form. Firstly, a simple single-route mechanism has been considered then a complex system is discussed in detail. The most practical and helpful way to represent a complicated system is using a simple model so that the model may be improved and transformed into a more accurate one that can be solved numerically. To reduce the complexity of a higher dimensional complex system, need to be a split reaction mechanism in different available routes. With the help of the concept of the multi-route model, we can reduce a complicated higher-dimensional system to a low-dimensional manifold and investigate each route independently. For model development and standardization, sensitivity analysis is a powerful tool used in this paper. The influence of parameters on target output is discussed through graphical results depicted in the symbology toolbox in MATLAB.