E. A. Phi limon ova et al. : Cleaning of Gas Flow Using Chemical Reaction Database
259
2
DATA PREPARATION
The data preparation program forms the set of chemical reactions for each specific
problem. In the developed applications software dialogue windows are used for
this purpose. The main window contains two lists with symbols of species and
reactions. At the beginning the symbols of chemical components with non-zero
initial concentrations are selected in the species list. The reaction system is
supplemented with all possible reactions and reagents arising from these initial
substances by a search in the internal Database. As a result complete lists of species
and reactions are generated. The user can delete some components and/or
reactions from lists and correct the reaction systems.
The consequence of this dialogue is the creation of the reaction system file. An
editor window is used to set values of the initial concentrations of components and
other parameters.
3
SOLVER
The standard Gear algorithm is used as a solver. All necessary improvements have
been made to adapt this program to solving the set of operating equations.
4
PROGRAM OF TRACING AND CONTROL
During calculation the tracing and control program creates the set of operating
equations. At each calculation step the program works out criteria to bring a
component into operation or to eliminate it from the set of equations. The criteria
depend on the concentration of the component and its derivative.
In such a manner the reduced lists of equations and reactions are formed on the
basis of the complete lists. Reducing the possible number of solving equations
decreases the computation time. In addition, the solving becomes more stable.
5
PROGRAM OF REDUCED KINETICS
This program is executed after operation of the main program. In line with given
criteria, the program creates reduced lists of components and chemical reactions.
The necessary information is selected from the tracing and control program
during solving.
One of the obvious criteria for including the component in the reduced list is if its
concentration exceeds any reference value. The criteria for reactions are not so
simple, and they contain the analysis of forward and backward processes, both in
the reactions and in the total derivatives.
In addition, the reduced kinetics depends on the list of species with non-zero initial
concentration and the physical time of the problem.
259
2
DATA PREPARATION
The data preparation program forms the set of chemical reactions for each specific
problem. In the developed applications software dialogue windows are used for
this purpose. The main window contains two lists with symbols of species and
reactions. At the beginning the symbols of chemical components with non-zero
initial concentrations are selected in the species list. The reaction system is
supplemented with all possible reactions and reagents arising from these initial
substances by a search in the internal Database. As a result complete lists of species
and reactions are generated. The user can delete some components and/or
reactions from lists and correct the reaction systems.
The consequence of this dialogue is the creation of the reaction system file. An
editor window is used to set values of the initial concentrations of components and
other parameters.
3
SOLVER
The standard Gear algorithm is used as a solver. All necessary improvements have
been made to adapt this program to solving the set of operating equations.
4
PROGRAM OF TRACING AND CONTROL
During calculation the tracing and control program creates the set of operating
equations. At each calculation step the program works out criteria to bring a
component into operation or to eliminate it from the set of equations. The criteria
depend on the concentration of the component and its derivative.
In such a manner the reduced lists of equations and reactions are formed on the
basis of the complete lists. Reducing the possible number of solving equations
decreases the computation time. In addition, the solving becomes more stable.
5
PROGRAM OF REDUCED KINETICS
This program is executed after operation of the main program. In line with given
criteria, the program creates reduced lists of components and chemical reactions.
The necessary information is selected from the tracing and control program
during solving.
One of the obvious criteria for including the component in the reduced list is if its
concentration exceeds any reference value. The criteria for reactions are not so
simple, and they contain the analysis of forward and backward processes, both in
the reactions and in the total derivatives.
In addition, the reduced kinetics depends on the list of species with non-zero initial
concentration and the physical time of the problem.