What are some good softwares that can model a decomposition reactions?

I have a reaction of H2O2 decomposing on metal exchange hexaaluminate catalyst. The catalyst is present in a packed bed thruster. I have done the micro-kinetic modelling of the diffusion and reaction that might be happening on the catalyst on paper.

I need a software that can model the mass transfer and other transport phenomena that might be happening inside the thruster. Also are there some other softwares that can model the surface reaction and the adsorption/desorption steps that be happening on the surface of the catalyst.

I have the following data that could serve as the input to the software-

  1. Experimental rates (average rate and instantaneous rate)
  2. Some assumptions of the kinetic rate and equilibrium constants derived using non linear regression and least sum of squares method
  3. All physical dimensions of the thruster bed and the catalyst pellets.

Any suggestions will be welcomed. I work mainly on the experimental chemistry side ,and this is the first time I will be working on the computational side.

P.S please ignore grammatical errors (english is not my first language)

  • $\begingroup$ Actually, I recall a paper citing numerous (perhaps 6) ascribed possible decompositions pathways involving H2O2. On your select catalyst, some (as in more than one simultaneous occurring path) may be applicable. It would be interesting to compare actual and model predicted. $\endgroup$ – AJKOER Jul 29 '20 at 13:35
  • $\begingroup$ Here is a paper, for example, citing 3 paths for H2O2 decomposition with Cupric ions at sciencedirect.com/science/article/pii/S0162013403004392 . $\endgroup$ – AJKOER Jul 29 '20 at 13:44
  • $\begingroup$ @AJKOER Thanks for the input .Yes model validation is of immense importance to me $\endgroup$ – user86428 Jul 29 '20 at 15:25
  • $\begingroup$ Curious, what standards do you ascribe to ascertain an answer to the question: "What are some good softwares that can model a decomposition reactions..."? $\endgroup$ – AJKOER Jul 29 '20 at 15:41
  • $\begingroup$ So I was wondering if there are any softwares ,so if I input to them 1)Chemical and physical properties of the reactants and products 2) The physical properties of the catalyst and the thruster/reactor 3)any additional info it needs ,will it be able to model the transport phenomena going on inside $\endgroup$ – user86428 Jul 29 '20 at 15:49

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