Integration Package for Chemical Kinetics

One important application area of digital simulation of dynamical systems is the field of chemical kinetics. The problem to be treated here concerns the simulation of chemical reaction kinetics in homogeneous solutions according to the mass action law. The subject is to study the concentrations versus time of the components involved in the system by solving the ordinary differential equations (ODE’s) describing the kinetics with some numerical method. Numerical problems in these kinds of systems especially concern stiffness and size, i.e. the number of ODE’s involved. The aim is to utilize the special structure in order to gain efficiency. The efficiency aspect is important also for systems of moderate size when you want the solution for several different sets of parameters involved in the system, e.g. rate constants or initial concentrations. This situation occurs e.g. in the estimation of parameters from empirical curves and in the problem of verification of a hypothetic mechanism for a system of reactions, i.e. the identification problem.