Computer Code Generator For ChemicalReactions

The study of reactive fluids involves as a fundamental part the kinetics of the chemical reactions that can take place in the fluid. The kinetics will be described through a set of differential equations, which may be thought of mass balance equations, and a set of constants representing the rate of change of the species involved. The solution to the set of differential equations will provide the change of the concentration as a function of temperature and time. There are computing tools, such as IMSL, NAG,... , which use Gear's method to obtain such solution, once the equations are provided. Since the structure of the equations that describe the kinetics of chemical reactions does not vary, it is possible to develop a program that simplifies the use of the mentioned computing tools in problems involving chemical kinetics. This work describes the development of a computer program that allows code generation, in FORTRAN, for the differential equations which will represent the chemical mechanism, once the reactions, and its associated constants, are specified. Thus, the use of the code generator will simplify the work in the development of chemical models, by reducing, on one hand coding time and, on the other, possibility of typing mistakes; such reduction becomes important when the number of species and reactions increases.