CFD of single-phase liquid reactive flow
 

Hi all,

I'm looking for a simple chemical reaction (A+B->C or A+B->C+D at most) occurring in a (dilute) liquid environment *without* phase change; the solvent need not necessarily be water. The reaction should be exo-/endothermic, and not too fast, i.e. chemical time scales should be comparable to or at most one order of magnitude faster than hydrodynamic diffusive time scales so that the Damkohler number does not exceed, say, Da=50. In other words, the chemical yield should be kinetics-controlled. Does anybody out there know of such a system? I want to simulate this reaction system in a 3-D liquid flow, coupling the chemistry back to the hydrodynamics via the endo-/exothermicity, the temperature-dependent reaction rate and the energy equation. Preferably, there is literature about this reaction system (for I'll need lots of data on the compounds such as density, viscosity, diffusivity, thermal conductivity, heats of formation), and maybe even experimental/analytical data for comparison.

Thanks a lot for your suggestions, I'd appreciate them very much!

Yours sincerely, I.Meisel

Re: CFD of single-phase liquid reactive flow
 

CFD calculation which involves a chemical reaction also require knowledge about type of reactor (e.g. a plug flow or a completly mixed one). Many organic reactions meet your requirements. One is reaction esterification reaction of ethyl alcohol with acetic acid. You can find others in Organic chemistry books.