write_cti does not write sticking coefficients correctly

[wittregr]

Version of pMuTT 1.2.21

Describe the bug write_cti writes 0.5 for the sticking coefficient regardless of the entry in the input spreadsheet

To Reproduce Run the attached python code using the attached input spreadsheet and thermdat file

Expected behavior The thermo.cti file reaction should have the same sticking coefficient as in the spreadsheet

ethane-odh-openMKM.zip

[jonlym]

Hi Gerhard, I think you missed the 'ethane_ch_BEP.xlsx' spreadsheet in the zip file.

[wittregr]

Oops. I’ll add it

--Gerhard

Sent from my iPhone

On Aug 6, 2020, at 6:25 PM, Jonathan Lym notifications@github.com wrote:

 Hi Gerhard, I think you missed the 'ethane_ch_BEP.xlsx' spreadsheet in the zip file.

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[wittregr]

Here is the input spreadsheet used to generate the error above.

ethane-odh-openMKM.zip

[jonlym]

For adsorption reactions, pMuTT writes the sticking_coeff parameter to the CTI file.

Try making a new column in your spreadsheet called 'sticking_coeff' instead of putting them in the 'A' column.

[wittregr]

Yes..That worked. I began wondering if sticking coefficients went in their own column but I couldn't find any example or file spec that showed a sticking_coeff column. Is there one that I missed?

Thanks

Gerhard R Wittreich, P.E. Ph.D. Candidate, Vlachos Research Group Harker ISE Lab-364 Chemical and Biomolecular Engineering, University of Delaware

On Fri, Aug 7, 2020 at 8:56 AM Jonathan Lym notifications@github.com wrote:

For adsorption reactions, pMuTT writes the sticking_coeff https://vlachosgroup.github.io/pMuTT/api/reactions/reactions/pmutt.omkm.reaction.SurfaceReaction.html?highlight=surfacereaction#pmutt.omkm.reaction.SurfaceReaction.sticking_coeff parameter to the CTI file.

Try making a new column in your spreadsheet called 'sticking_coeff' instead of putting them in the 'A' column.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/VlachosGroup/pMuTT/issues/172#issuecomment-670502682, or unsubscribe https://github.com/notifications/unsubscribe-auth/AFZNUZJRBNLBUCKVJSKWCHDR7P2YVANCNFSM4PXAU7WQ .

[wittregr]

sticking coefficients need to be input in a column called sticking_coeff and not in the pre-exponential column (A) in the input spreadsheet "reactions" tab.

[jonlym]

No, you're right. There are no examples that show it. It's worth modifying the openmkm_io example.