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silverra1n October 5, 2013 11:04

Surface Reactions with Chemkin
 
Hi!

I want to do surface reaction and volumetric reactions in circular tube.But it must be catalytic reactions with Pt. I have find from detchem the code of Catalytic combustion of hydrogen, carbon monoxide, and methane on platinum and it is chemkin format is below. Can anyone help me to conversion this text to chemkin format to use in fluent. you can see data from http://www.detchem.com/
SITE/PT_SURFACE/ SDEN/2.72E-9/ PT(S) H(S) H2O(S) OH(S) CO(S) CO2(S) CH3(S) CH2(S) CH(S) C(S) O(S) END THERMO ALL 300.0 1000.0 3000.0 O(S) 92491O 1PT 1 I 300.00 3000.00 1000.00 1 0.19454180E+01 0.91761647E-03-0.11226719E-06-0.99099624E-10 0.24307699E-13 2 -0.14005187E+05-0.11531663E+02-0.94986904E+00 0.74042305E-02-0.10451424E-05 3 -0.61120420E-08 0.33787992E-11-0.13209912E+05 0.36137905E+01 4 O2(S) 92491O 2PT 1 I 300.00 3000.00 1000.00 1 0.35989249E+01 0.20437732E-02-0.23878221E-06-0.22041054E-09 0.53299430E-13 2 -0.41095444E+04-0.21604582E+02-0.20174649E+01 0.14146218E-01-0.16376665E-05 3 -0.11264421E-07 0.60101386E-11-0.25084473E+04 0.79811935E+01 4 H(S) 92491H 1PT 1 I 300.00 3000.00 1000.00 1 0.10696996E+01 0.15432230E-02-0.15500922E-06-0.16573165E-09 0.38359347E-13 2 -0.50546128E+04-0.71555238E+01-0.13029877E+01 0.54173199E-02 0.31277972E-06 3 -0.32328533E-08 0.11362820E-11-0.42277075E+04 0.58743238E+01 4 H2(S) 92491H 2PT 1 I 300.00 3000.00 1000.00 1 0.15330955E+01 0.34586885E-02-0.32622225E-06-0.36824219E-09 0.83855205E-13 2 -0.36401533E+04-0.10822206E+02-0.21517782E+01 0.87039210E-02 0.11154106E-05 3 -0.42477102E-08 0.96133203E-12-0.22640681E+04 0.97397461E+01 4 H2O(S) 92491O 1H 2PT 1 I 300.00 3000.00 1000.00 1 0.25803051E+01 0.49570827E-02-0.46894056E-06-0.52633137E-09 0.11998322E-12 2 -0.38302234E+05-0.17406322E+02-0.27651553E+01 0.13315115E-01 0.10127695E-05 3 -0.71820083E-08 0.22813776E-11-0.36398055E+05 0.12098145E+02 4 OH(S) 92491O 1H 1PT 1 I 300.00 3000.00 1000.00 1 0.18249973E+01 0.32501565E-02-0.31197541E-06-0.34603206E-09 0.79171472E-13 2 -0.26685492E+05-0.12280891E+02-0.20340881E+01 0.93662683E-02 0.66275214E-06 3 -0.52074887E-08 0.17088735E-11-0.25319949E+05 0.89863186E+01 4 PT(S) PT 1 S 300.0 3000.0 1000.0 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 CO(S) 0C 1O 1PT 1 I 300.00 3000.00 1000.00 1 0.47083778E+01 0.96037297E-03-0.11805279E-06-0.76883826E-10 0.18232000E-13 2 -0.32311723E+05-0.16719593E+02 0.48907466E+01 0.68134235E-04 0.19768814E-06 3 0.12388669E-08-0.90339249E-12-0.32297836E+05-0.17453161E+02 4 CO2(S) 081292C 1O 2PT 1 I 300.00 3000.00 1000.00 1 0.46900000E+00 0.62660000E-02 0.00000000E-00 0.00000000E-00 0.00000000E-00 2 -0.50458700E+05-0.45550000E+01 0.46900000E+00 0.62662000E-02 0.00000000E-00 3 0.00000000E-00 0.00000000E-00-0.50458700E+05-0.45550000E+01 4 C(S) 0C 1PT 1 I 300.00 3000.00 1000.00 1 0.15792824E+01 0.36528701E-03-0.50657672E-07-0.34884855E-10 0.88089699E-14 2 0.99535752E+04-0.30240495E+01 0.58924019E+00 0.25012842E-02-0.34229498E-06 3 -0.18994346E-08 0.10190406E-11 0.10236923E+05 0.21937017E+01 4 CH(S) 0C 1H 1PT 1 I 300.00 3000.00 1000.00 1 -0.48242472E-02 0.30446239E-02-0.16066099E-06-0.29041700E-09 0.57999924E-13 2 0.22595219E+05 0.56677818E+01 0.84157485E+00 0.13095380E-02 0.28464575E-06 3 0.63862904E-09-0.42766658E-12 0.22332801E+05 0.11452305E+01 4 CH2(S) 0C 1H 2PT 1 I 300.00 3000.00 1000.00 1 0.74076122E+00 0.48032533E-02-0.32825633E-06-0.47779786E-09 0.10073452E-12 2 0.10443752E+05 0.40842086E+00-0.14876404E+00 0.51396289E-02 0.11211075E-05 3 -0.82755452E-09-0.44572345E-12 0.10878700E+05 0.57451882E+01 4 CH3(S) 0C 1H 3PT 1 I 300.00 3000.00 1000.00 1 0.30016165E+01 0.54084505E-02-0.40538058E-06-0.53422466E-09 0.11451887E-12 2 -0.32752722E+04-0.10965984E+02 0.12919217E+01 0.72675603E-02 0.98179476E-06 3 -0.20471294E-08 0.90832717E-13-0.25745610E+04-0.11983037E+01 4 END ! !!************************************************ ******************************! !!********* CH4-O2 Surface Reaction on Pt **********! !!************************************************ ******************************! REACTIONS JOULES/MOLE H2 + 2PT(S) => 2H(S) 4.4579E+10 0.5 0.0 FORD/PT(S) 1/ 2H(S) => H2 + 2PT(S) 3.70E+21 0.00 67400.0 COV/H(S) 0.0 0.0 -6000.0/ H + PT(S) => H(S) 1.00 0.0 0.0 STICK O2 + 2PT(S) => 2O(S) 1.80E+21 -0.5 0.0 DUPLICATE O2 + 2PT(S) => 2O(S) 0.023 0.00 0.00 DUPLICATE STICK 2O(S) => O2 + 2PT(S) 3.70E+21 0.00 213200.0 COV/O(S) 0.0 0.0 -60000.0/ O + PT(S) => O(S) 1.00 0.0 0.0 STICK H2O + PT(S) => H2O(S) 0.75 0.0 0.0 STICK H2O(S) => H2O + PT(S) 1.0E+13 0.00 40300.0 OH + PT(S) => OH(S) 1.00 0.0 0.0 STICK OH(S) => OH + PT(S) 1.0E+13 0.00 192800.0 H(S) + O(S) = OH(S) + PT(S) 3.70E+21 0.00 11500.0 H(S) + OH(S) = H2O(S) + PT(S) 3.70E+21 0.00 17400.0 OH(S) + OH(S) = H2O(S) + O(S) 3.70E+21 0.00 48200.0 CO + PT(S) => CO(S) 1.618E+20 0.5 0.0 FORD/PT(S) 2/ CO(S) => CO + PT(S) 1.00E+13 0.00 125500.0 CO2(S) => CO2 + PT(S) 1.00E+13 0.00 20500.0 CO(S) + O(S) => CO2(S) + PT(S) 3.70E+21 0.00 105000.0 CH4 + 2PT(S) => CH3(S) + H(S) 4.6334E+20 0.5 0.0 FORD/PT(S) 2.3/ CH3(S) + PT(S) => CH2(S) + H(S) 3.70E+21 0.00 20000.0 CH2(S) + PT(S) => CH(S) + H(S) 3.70E+21 0.00 20000.0 CH(S) + PT(S) => C(S) + H(S) 3.70E+21 0.00 20000.0 C(S) + O(S) => CO(S) + PT(S) 3.70E+21 0.00 62800.0 CO(S) + PT(S) => C(S) + O(S) 1.00E+18 0.00 184000.0 END !!endofreactionset endofreactionset endofreactionset endofreactionset endofreacti

kostis217 May 1, 2014 07:46

Hi silverra1n,
can you please help me if you have found any information on this matter?

silverra1n May 1, 2014 13:45

Quote:

Originally Posted by kostis217 (Post 489275)
Hi silverra1n,
can you please help me if you have found any information on this matter?

Hi!
if you give your mail i can send chemkin format this reactions.

kostis217 May 1, 2014 17:27

kostis217@hotmail.com

many thanks

silverra1n May 2, 2014 14:18

Quote:

Originally Posted by kostis217 (Post 489374)

I send a mail ;)

kostis217 May 3, 2014 11:48

i have received your email, thank you very much

kostis217 May 9, 2014 12:53

hi silverra1n once again :) ,

my prof was very pleased with the files you send me and the model i showed him. but he initially wanted catalytic combustion of propane. i found at detchem.com a mechanism of propane-Rh, it is in chemkin format like the ones you send me.is it posssible me for me to save the propane-rh at notepad as .che file and imported as a surface mechanism into fluent. or there is another way? thanks in advance, hopefully this is my last i tire you with my prob.

silverra1n May 9, 2014 13:31

Quote:

Originally Posted by kostis217 (Post 490899)
hi silverra1n once again :) ,

my prof was very pleased with the files you send me and the model i showed him. but he initially wanted catalytic combustion of propane. i found at detchem.com a mechanism of propane-Rh, it is in chemkin format like the ones you send me.is it posssible me for me to save the propane-rh at notepad as .che file and imported as a surface mechanism into fluent. or there is another way? thanks in advance, hopefully this is my last i tire you with my prob.

Hi!

You can change over your .che file what ever you want then you can save and run. but if you can't do when i have time i will look for you and send ;)

kostis217 May 9, 2014 14:04

thanks, i will try to edit the notepad and import it to fluent.

silverra1n May 9, 2014 14:55

Quote:

Originally Posted by kostis217 (Post 490905)
thanks, i will try to edit the notepad and import it to fluent.

ok. if you can't do say me and i can try ;)

kostis217 May 15, 2014 11:09

hi silverra1n,
i have edited a notepad file and imported it to fluent. can i send you the files, so that you can tell me your opinion? at fluent there was no problem except from a term 'MWOFF' which fluent couldn't read so i deleted it.

silverra1n May 15, 2014 15:01

Quote:

Originally Posted by kostis217 (Post 492097)
hi silverra1n,
i have edited a notepad file and imported it to fluent. can i send you the files, so that you can tell me your opinion? at fluent there was no problem except from a term 'MWOFF' which fluent couldn't read so i deleted it.

Hi!

You can send me and i can check it for you. But i couldn't understand 'MWOFF' because i didn't see like this error message.

Regards.

kostis217 May 15, 2014 15:26

i have sent an email. MWOFF is a mode for chemkin use only thats why fluent cant read it so i deleted and the error ceased to exist.

kostis217 May 27, 2014 08:32

hi silverran,
do you know if we consider catalytic combustion of methane on Pt a flameless combustion ? i have recently found a paper mentioning this, is it true?


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