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
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