6.3 Can I investigate time-dependent and kinetic phenomena with ChemApp?

ChemApp itself does not contain any code to deal with kinetic issues, but the fact that ChemApp is available as an independent library makes it ideal to be used in programs that deal with these issues. In these cases, ChemApp is used to calculate a local equilibrium (“local” either meaning “local in time”, or “local in space”, or both), while the application program provides the necessary code to model the exchange of material and/or energy between these localised equilibria. This exchange of material could be diffusion, fluid flow (e.g. in CFD), or other modes of transport (e.g. in process simulation). Application examples of these concepts are introduced on the ChemApp web page. The possibilities in this respect are tremendous and are one of the prime application areas of ChemApp.

Recently other methods have been co-developed by GTT-Technologies for the introduction of kinetic controls into complex equilibrium calculations which can be used with ChemApp, and which might be useful to you [Kou01]