Explicit methods for stiff ODEs from atmospheric chemistry (Q1902090)

The purpose of this paper is the numerical integration of atmospheric chemical kinetics systems which appear in the study of air pollution. The air pollution is modelled by atmospheric chemistry-transport problems. The system of ordinary differential equations (ODEs) associated to this phenomenon is certainly stiff and can have a large number of equations, ranging from 20 to 100, say. For solving numerically such a system very fast methods are required. The level of accuracy is low, however. In many problems of this kind, the so-called quasi-steady-state approximation (QSSA) method is used. This is an explicit method and its efficiency is comparable to that of a low-stage explicit Runge-Kutta method. The method has also a good stability and often allows stepsizes as large as an implicit method would use. The paper continues previous work of the first author on the two-step backward differentiation formula (BDF) Gauss-Seidel method [SIAM J. Sci. Comput. 15, No. 5, 1243-1250 (1994; Zbl 0804.65068)]. The two-step method is based on the variable-step second-order BDF method (the choice of the second-order formula is due to the modest accuracy requirement). Three explicit methods are discussed and compared for a selected chemical kinetics system which is representative for the state of the art. The first and the second method are of the QSSA type and the third method is based on the two-step BDF method combined with Gauss-Seidel iteration.