Calculating Equilibrium Compositions of Multiconstituent, Multiphase, Chemical Reacting Systems

摘要

The report presents a method for the computer solution of the equilibrium compositions of any complex, multiphase, chemical system for which appropriate thermodynamic data are available. The method describes in detail the computation of systems in which solid or liquid species can form by heterogeneous chemical reactions where these species do not occur in any equilibrium equations. Also described are the calculation of phases formed by condensation (pure or solutions) and the inclusion of other system restrictions such as electroneutrality. The method is being used to compute the equilibrium composition of mixtures of an electrically conductive plasma and a liquid slag phase arising from the high-temperature combustion of coal for magnetohydrodynamic power generation. These mixtures can contain up to 65 species including gases, liquids, free electrons, and ions. (Author)