Simplification of Mathematical Models of Chemical Reaction Systems.

  title={Simplification of Mathematical Models of Chemical Reaction Systems.},
  author={Miles S. Okino and Michael L. Mavrovouniotis},
  journal={Chemical reviews},
  volume={98 2},
Detailed modeling of complex reaction systems is becoming increasingly important in the development, analysis, design, and control of chemical reaction processes. For industrial processes, complete incorporation of the chemistry into process models facilitates the minimization of byproduct and pollutant formation, increased efficiency, and improved product quality. Processes that involve complex reaction networks include a variety of noncatalytic and homogeneous or heterogeneous catalytic… 

Reduced description of complex dynamics in reactive systems.

It is demonstrated that with five represented species the reduced description provided by the ICE-PIC method is able to quantitatively reproduce the observed complex dynamics, and accurately predicts the boundaries of slow reaction, oscillatory ignition and the steady ignited state.

Extents of Reaction and Mass Transfer in the Analysis of Chemical Reaction Systems

Monitoring, control and optimization of chemical reaction systems often requires in-depth analysis of the underlying reaction mechanisms. This dissertation investigates appropriate tools that

Computational aspects of Simplification of Mathematical Models of Chemical Reaction Systems

The primary objective of this study is to develop a procedure for simplifying the mathematical model of a chemical reaction by reducing the number of steps and species in the reaction scheme. The

Modeling Combustion with Detailed Kinetic Mechanisms

The purpose of this chapter is to outline the structure, role and diversity of detailed mechanisms in combustion modeling and describe the approximations and assumptions used.

Modeling Refining Processes

This chapter provides a brief, coherent overview of several selected approaches to conversion of petroleum fractions and crude oils, with the emphasis on model simplification and mechanism reduction via heuristic concepts and formal mathematical techniques.


Abstract In this article, we present a model order reduction method based on time-scale analysis for chemical reaction systems. The method can be applied to any reaction system exhibiting multiple

Reduction of Reaction Mechanisms

This chapter discusses many different methods for the identification of redundant species and reaction steps within a mechanism, including those based on sensitivity and Jacobian analyses, the comparison of reaction rates, trial and error and calculated entropy production.



Some basic aspects of reaction engineering of precipitation processes

The technology of modern ceramic materials has provided a fresh breath to the reaction engineering of precipitation processes. Analysis of precipitation reactions is extremely important in the

Continuous lumping model for simulation of hydrocracking

Hydrocracking of vacuum gas oil is an important chemical process involving complex reaction mixtures. The reaction is carried out in a trickle-bed reactor, considering reaction kinetics along with

Sensitivity Analysis in Chemical Kinetics

Complex mathematical models are increasingly being used as predictive tools and as aids for understanding the processes underlying observed chemical phenomena. The parameters appearing in these

Simulation of Laminar Methane-Air Flames using Automatically Simplified Chemical Kinetics

Abstract The method of intrinsic low-dimensional manifolds to simplify chemical kinetics is applied to laminar methane-air flames. The procedure is based on a mathematical analysis of the reaction

Sensitivity analysis of complex kinetic systems. Tools and applications

Sensitivity analysis investigates the effect of parameter change on the solution of mathematical models. In chemical kinetics, models are usually based on differential equations and the results are

Mechanistic Modeling of n-Heptane Cracking on HZSM-5

A mechanistic model for the catalytic cracking of n-heptane was developed using a novel mechanism-based lumping scheme that exploits the chemical similarities within reaction families. The formal

Reduced Mechanisms for Propane Pyrolysis

Reduced chemical mechanisms describing the pyrolysis of pure propane in a cracking tube with a uniform firebox temperature are presented. The full chemistry is taken from the model of Dente and Ranzi