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VlachosGroup / openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera
MIT License
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“Reactor State Data” section _ss.out and _tr.out files #25

Open wittregr opened 4 years ago

wittregr commented 4 years ago

Do all the files under the “Reactor State Data” section have both _ss.out and _tr.out files output for every type of reactor? For example, I do not see a rates_tr.out file for the numerical PFR. I have added an exception for that case to the documentation. Please add any additional exceptions or necessary clarifications.

MaxRCohen commented 4 years ago

Hi @mbkumar, can we get a clarification on this point? Once we know what the exceptions are, we can add them to the documentation explicitly.

skasiraj commented 2 years ago

@mbkumar Please correct me if I am wrong. From what I can see in OpenMKM source code: transient outputs are only written for CSTR and batch reactors.

For PFR_0D and PFR_1d since the results along the z-axis are printed the time dependent values are not saved or printed. Therefore, both modes of PFR only print data across the length of the PFR at steady-state. So when PFR_0D is chosen, at the time=tend (Assumed to be steady-state), values of selected quantities are printed at each node (each CSTR part of the series) within the reactor. I am not sure what is the behavior of CHEMKIN.

We need to decide if we should update the documentation for this.

mbkumar commented 2 years ago

For PFR transient values w.r.t. time don't make sense

On Mon, Nov 1, 2021, 1:31 PM Sashank Kasiraju @.***> wrote:

@mbkumar https://github.com/mbkumar Please correct me if I am wrong. From what I can see in OpenMKM source code: transient outputs are only written for CSTR and batch reactors.

For PFR_0D and PFR_1d since the results along the z-axis are printed the time dependent values are not saved or printed. Therefore, both modes of PFR only print data across the length of the PFR at steady-state. So when PFR_0D is chosen, at the time=tend (Assumed to be steady-state), values of selected quantities are printed at each node (each CSTR part of the series) within the reactor. I am not sure what is the behavior of CHEMKIN.

We need to decide if we should update the documentation for this.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/VlachosGroup/openmkm/issues/25#issuecomment-956435041, or unsubscribe https://github.com/notifications/unsubscribe-auth/AA62VEBFURYWOB23V3S76BLUJ3FGTANCNFSM4M7HRDLA .

skasiraj commented 2 years ago

For PFR transient values w.r.t. time don't make sense … On Mon, Nov 1, 2021, 1:31 PM Sashank Kasiraju @.***> wrote: @mbkumar https://github.com/mbkumar Please correct me if I am wrong. From what I can see in OpenMKM source code: transient outputs are only written for CSTR and batch reactors. For PFR_0D and PFR_1d since the results along the z-axis are printed the time dependent values are not saved or printed. Therefore, both modes of PFR only print data across the length of the PFR at steady-state. So when PFR_0D is chosen, at the time=tend (Assumed to be steady-state), values of selected quantities are printed at each node (each CSTR part of the series) within the reactor. I am not sure what is the behavior of CHEMKIN. We need to decide if we should update the documentation for this. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#25 (comment)>, or unsubscribe https://github.com/notifications/unsubscribe-auth/AA62VEBFURYWOB23V3S76BLUJ3FGTANCNFSM4M7HRDLA .

I am not suggesting that we do this. We typically only need the SS values which we currently report. Also, I do not know if ChemKin does transient PFR. But just to elaborate, this is possible: You can imagine that at each time-step during the integration to steady-state or end-time, we can take a snapshot of all quantities (representing the state) that we need along the length of the reactor. Therefore each time-step will have a unique length-profile until the reactor reaches a steady state. Obviously, how to extract this information might vary very much depending on whether we are using the PFR_0D model and the PFR_1D model.

Note : The "time" here represents the quantity of real time of operation of the reactor, and not the residence time of species within the reactor. Each of these snapshots could also be obtained from the solution of the time-dependent 1-D (along the length)/2-D (axial and along the length) Partial Differential Equations (routinely solved within CFD)

MaxRCohen commented 2 years ago

As suggested, the documentation should probably be updated so users can understand where there are exceptions.