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VlachosGroup / openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera
MIT License
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Fill out the sections titled “Files with _ss.out extension:” and “Files with _tr.out extension:” #22

Open wittregr opened 4 years ago

wittregr commented 4 years ago

Can you please fill out the sections titled “Files with _ss.out extension:” and “Files with _tr.out extension:” with the appropriate information? While doing this, can you please add an explanation in the documentation on why the first volume change for the numerical PFR is different from all other volume changes? Also, can you please add an explanation in the documentation on why the final volume is not equal to the total reactor volume? There are partially written sections on these for you to complete.

MaxRCohen commented 4 years ago

Hi @mbkumar, thank you for addressing this. I have a brief follow up.

You added "The first change in volume is different from all the others because half of volume is used (to represent center of CSTR)" to the documentation. To calculate the outputs of a CSTR, you would want to use the whole volume though, not a half volume, correct? We typically assume the concentration within a CSTR is equal to the concentration of the outlet of the CSTR, so using a half volume does not make immediate sense to me. I do not think it's wrong, but it seems like just breaking up the 1st CSTR into a smaller one. Is the goal to create equally spaced residence time discretization points at the halfway points rather than the CSTR outlets? Also, could you please answer the second question asked of "can you please add an explanation in the documentation on why the final volume is not equal to the total reactor volume"?

skasiraj commented 2 years ago

@mbkumar Is there any particular reason you chose this convention? Current implementation is based on the code lines 516-519 in the zerodReactor.cpp file.

https://github.com/VlachosGroup/openmkm/blob/ec910ba78f6510647bfe1a2e5e0d7a68a63c0261/src/zerodReactor.cpp#L516-L522

We could simply choose to use the offset equal to the CSTR/node/slice volume (instead of 0.5) and then we can make it consistent with CHEMKIN I believe.

mbkumar commented 2 years ago

Because it is the volume average value. In PFR_0D, since all values are considered homogeneous, I thought it would be appropriate to consider the center of each CSTR as the sampling point.

Bharat Medasani

Engineer Princeton Plasma Physics Lab (PPPL)

On Mon, Nov 1, 2021 at 2:33 PM Sashank Kasiraju @.***> wrote:

@mbkumar https://github.com/mbkumar Is there any particular reason you chose this convention? Current implementation is based on the code lines 516-519 in the zerodReactor.cpp file.

https://github.com/VlachosGroup/openmkm/blob/ec910ba78f6510647bfe1a2e5e0d7a68a63c0261/src/zerodReactor.cpp#L516-L522

We could simply choose to use the offset equal to the CSTR/node/slice volume (instead of 0.5) and then we can make it consistent with CHEMKIN I believe.

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