Selecting methods to solve multi-well master equations

摘要: There are several competing methods commonly used to solve energy grained master equations describing gas-phase reactive systems. When it comes selecting an appropriate method for any particular problem, there is little guidance in the literature. In this paper we directly compare variants of spectral and numerical integration from point view computer time required calculate solution range temperature pressure conditions under which successful. The test case comparison important reaction combustion chemistry incorporates reversible irreversible bimolecular steps as well isomerizations between multiple unimolecular species. While ODE with a stiff integrator not fastest overall, applicable all conditions.